<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-03-20T00:14:52.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="3.84391568"
                        yFract="0.49498"
                        z3="1.37292058"
                        zFract="0.05284"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="7.72681568"
                        yFract="0.99498"
                        z3="1.37292058"
                        zFract="0.05284"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="3.84391568"
                        yFract="0.49498"
                        z3="1.37292058"
                        zFract="0.05284"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="7.72681568"
                        yFract="0.99498"
                        z3="1.37292058"
                        zFract="0.05284"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="3.8264038"
                        xFract="0.492725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="4.11850193"
                        zFract="0.15851"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="3.8264038"
                        xFract="0.492725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="4.11850193"
                        zFract="0.15851"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="7.7093038"
                        xFract="0.992725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="4.11850193"
                        zFract="0.15851"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="7.7093038"
                        xFract="0.992725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="4.11850193"
                        zFract="0.15851"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="1.76723103"
                        xFract="0.22756587"
                        y3="3.92636969"
                        yFract="0.50559758"
                        z3="6.85879815"
                        zFract="0.26397659"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="1.86333203"
                        xFract="0.23994077"
                        y3="7.70515073"
                        yFract="0.99219021"
                        z3="6.92691465"
                        zFract="0.26659821"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="5.73302248"
                        xFract="0.73823978"
                        y3="3.63731947"
                        yFract="0.46837666"
                        z3="6.79060889"
                        zFract="0.26135217"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="5.64001934"
                        xFract="0.72626379"
                        y3="7.59594572"
                        yFract="0.97812791"
                        z3="6.96661736"
                        zFract="0.26812626"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="3.56388878"
                        xFract="0.45892101"
                        y3="2.03096972"
                        yFract="0.26152743"
                        z3="9.64520933"
                        zFract="0.37121802"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="3.81731681"
                        xFract="0.49155487"
                        y3="5.65990056"
                        yFract="0.72882389"
                        z3="9.75825702"
                        zFract="0.37556892"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="7.61595384"
                        xFract="0.98070435"
                        y3="2.1227666"
                        yFract="0.27334809"
                        z3="9.81065119"
                        zFract="0.37758543"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="0.09194148"
                        xFract="0.01183928"
                        y3="5.85333911"
                        yFract="0.75373292"
                        z3="9.79571146"
                        zFract="0.37701044"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a21"
                        x3="3.8264038"
                        xFract="0.492725"
                        y3="3.84391568"
                        yFract="0.49498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.8264038"
                        xFract="0.492725"
                        y3="7.72681568"
                        yFract="0.99498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a24"
                        x3="1.8849538"
                        xFract="0.242725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a25"
                        x3="7.7093038"
                        xFract="0.992725"
                        y3="3.84391568"
                        yFract="0.49498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="1.90246568"
                        yFract="0.24498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a27"
                        x3="7.7093038"
                        xFract="0.992725"
                        y3="7.72681568"
                        yFract="0.99498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a28"
                        x3="5.7678538"
                        xFract="0.742725"
                        y3="5.78536568"
                        yFract="0.74498"
                        z3="2.74584117"
                        zFract="0.10568"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.89772924"
                        xFract="0.24437009"
                        y3="1.90635977"
                        yFract="0.24548144"
                        z3="5.54522026"
                        zFract="0.21342053"/>
                  <atom elementType="O"
                        id="a30"
                        x3="1.84339699"
                        xFract="0.23737374"
                        y3="5.6673583"
                        yFract="0.72978422"
                        z3="5.45714808"
                        zFract="0.21003087"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.84050426"
                        xFract="0.75208018"
                        y3="1.74176247"
                        yFract="0.22428629"
                        z3="5.45919213"
                        zFract="0.21010954"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.72250782"
                        xFract="0.73688581"
                        y3="5.70909567"
                        yFract="0.73515873"
                        z3="5.5305536"
                        zFract="0.21285605"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.74613813"
                        xFract="0.48238921"
                        y3="3.7289382"
                        yFract="0.48017438"
                        z3="5.50842215"
                        zFract="0.21200427"/>
                  <atom elementType="O"
                        id="a34"
                        x3="3.81587198"
                        xFract="0.49136882"
                        y3="7.71275896"
                        yFract="0.99316992"
                        z3="5.49060016"
                        zFract="0.21131835"/>
                  <atom elementType="O"
                        id="a35"
                        x3="7.61971055"
                        xFract="0.9811881"
                        y3="3.80890893"
                        yFract="0.49047219"
                        z3="5.52659645"
                        zFract="0.21270375"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.07109163"
                        xFract="0.00915445"
                        y3="7.60642761"
                        yFract="0.97947766"
                        z3="5.3803365"
                        zFract="0.2070746"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.96726748"
                        xFract="0.25332451"
                        y3="2.11364846"
                        yFract="0.27217395"
                        z3="8.33919498"
                        zFract="0.32095306"/>
                  <atom elementType="O"
                        id="a38"
                        x3="1.777811"
                        xFract="0.22892825"
                        y3="5.72505967"
                        yFract="0.73721441"
                        z3="8.29620417"
                        zFract="0.31929846"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.67732609"
                        xFract="0.73106777"
                        y3="1.93058899"
                        yFract="0.24860143"
                        z3="8.43166471"
                        zFract="0.32451197"/>
                  <atom elementType="O"
                        id="a40"
                        x3="5.77416391"
                        xFract="0.74353755"
                        y3="6.45889429"
                        yFract="0.8317101"
                        z3="10.03735016"
                        zFract="0.38631046"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.84566004"
                        xFract="0.49520462"
                        y3="4.0204581"
                        yFract="0.51771332"
                        z3="8.25732225"
                        zFract="0.317802"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.70194343"
                        xFract="0.47669827"
                        y3="7.50892924"
                        yFract="0.96692282"
                        z3="8.34858353"
                        zFract="0.3213144"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.45111146"
                        xFract="0.95947764"
                        y3="3.99266166"
                        yFract="0.51413398"
                        z3="8.23289289"
                        zFract="0.31686178"/>
                  <atom elementType="O"
                        id="a44"
                        x3="0.17576017"
                        xFract="0.02263259"
                        y3="7.59726288"
                        yFract="0.97829752"
                        z3="8.27996842"
                        zFract="0.31867359"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.96860724"
                        xFract="0.25349703"
                        y3="1.86273407"
                        yFract="0.23986377"
                        z3="11.10045318"
                        zFract="0.42722642"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.00741721"
                        xFract="0.25849458"
                        y3="5.84016668"
                        yFract="0.75203671"
                        z3="11.1364474"
                        zFract="0.42861174"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.74658948"
                        xFract="0.48244733"
                        y3="3.91988983"
                        yFract="0.50476317"
                        z3="11.19882798"
                        zFract="0.4310126"/>
                  <atom elementType="O"
                        id="a48"
                        x3="7.68566471"
                        xFract="0.989681"
                        y3="3.94348427"
                        yFract="0.50780142"
                        z3="11.2653967"
                        zFract="0.43357465"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.75706793"
                        xFract="0.22625717"
                        y3="4.00268684"
                        yFract="0.51542492"
                        z3="11.6439042"
                        zFract="0.44814238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
               </bondArray>
               <formula concise="Ce16CuO32">
                  <atomArray count="16 1 32" elementType="Ce Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2817.382800000005</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">1.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">562.7</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">395.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="3">3 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="3">5.5 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="3">1.0 0.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="3">Ce O Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">140.115 16.000 63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.000 6.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 32 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="264">-35.7301 -35.6909 -35.5309 -35.5089 -35.4681 -35.4621 -35.4018 -35.2568 -35.1601 -35.1001 -35.0688 -35.0659 -35.0187 -34.9987 -33.8835 -33.5291 -21.2459 -21.1490 -21.0209 -20.9292 -20.8690 -20.6620 -20.5643 -20.5223 -20.4302 -20.3767 -20.3141 -20.1744 -19.9472 -19.9324 -19.7126 -19.5497 -19.4830 -19.4296 -19.3035 -19.1415 -19.0369 -18.7147 -18.6443 -18.5480 -18.4928 -18.3672 -18.2386 -18.1452 -18.1175 -18.0930 -18.0609 -18.0273 -17.9848 -17.9656 -17.9460 -17.8567 -17.8114 -17.7840 -17.7023 -17.6763 -17.6706 -17.6513 -17.6434 -17.6009 -17.5735 -17.4739 -17.3608 -17.2998 -17.2700 -17.2306 -17.1557 -17.1324 -17.0913 -16.9667 -16.8021 -16.7564 -16.7330 -16.6407 -16.5046 -16.3361 -16.1856 -16.0139 -15.9996 -15.7847 -15.4756 -15.3765 -15.3463 -15.2924 -15.1076 -15.0673 -15.0000 -14.8728 -14.7549 -14.5958 -14.4561 -14.4354 -14.3881 -14.2807 -14.1552 -13.9963 -6.0821 -5.8686 -5.7384 -5.7328 -5.6579 -5.5809 -5.4994 -5.3136 -5.2207 -5.1686 -5.1560 -5.1195 -5.0888 -5.0118 -4.9700 -4.8960 -4.8610 -4.8482 -4.8229 -4.7967 -4.7554 -4.7356 -4.6268 -4.6083 -4.5621 -4.4977 -4.3460 -4.3222 -4.2975 -4.1880 -4.1774 -4.1337 -4.0931 -4.0685 -4.0137 -3.9876 -3.9618 -3.8850 -3.8654 -3.8340 -3.7724 -3.7442 -3.6879 -3.6205 -3.5982 -3.5288 -3.5168 -3.4794 -3.4544 -3.4428 -3.4112 -3.3859 -3.3409 -3.2856 -3.2753 -3.1980 -3.1877 -3.1705 -3.1525 -3.0821 -3.0529 -3.0167 -2.9888 -2.9643 -2.9122 -2.8784 -2.8330 -2.8023 -2.7882 -2.6773 -2.6258 -2.6077 -2.5897 -2.5580 -2.5324 -2.4901 -2.4356 -2.3968 -2.3933 -2.3334 -2.2947 -2.2777 -2.2429 -2.2066 -2.1932 -2.0857 -1.9854 -1.8605 -1.5163 -1.4202 -1.3516 -1.3511 -1.3428 -1.3082 -1.2578 -1.1368 -1.1158 -0.9038 -0.8821 -0.7164 -0.6910 -0.6175 0.1762 0.1999 0.2345 0.2518 0.2825 0.2949 0.3118 0.3445 0.3547 0.3780 0.3947 0.4122 0.4224 0.4306 0.4612 0.4640 0.4880 0.5104 0.5199 0.5497 0.5548 0.5656 0.5738 0.5899 0.6092 0.6173 0.6290 0.6340 0.6603 0.6742 0.6921 0.7102 0.7109 0.7229 0.7355 0.7375 0.7391 0.7788 0.7968 0.8088 0.8125 0.8227 0.8268 0.8364 0.8599 0.8659 0.8737 0.8883 0.8996 0.9156 0.9213 0.9244 0.9505 0.9568 0.9638 0.9769 0.9942 1.0010 1.0287 1.0340 1.0455 1.0514 1.0906 1.1125 1.1133 1.1401</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="264">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="264">-35.7299 -35.6801 -35.5308 -35.5104 -35.4672 -35.4610 -35.4119 -35.2565 -35.1598 -35.0999 -35.0688 -35.0659 -35.0187 -34.9979 -33.9521 -33.4468 -21.2415 -21.1343 -21.0149 -20.9284 -20.8616 -20.6576 -20.5470 -20.5056 -20.4263 -20.3751 -20.3241 -20.1753 -19.9420 -19.9292 -19.7069 -19.5379 -19.4609 -19.4273 -19.3058 -19.1164 -19.0268 -18.6791 -18.6265 -18.5080 -18.4589 -18.3274 -18.2336 -18.1435 -18.1127 -18.0865 -18.0613 -18.0206 -17.9787 -17.9627 -17.9454 -17.8496 -17.8045 -17.7747 -17.6961 -17.6915 -17.6706 -17.6524 -17.6434 -17.5996 -17.5670 -17.4655 -17.3555 -17.3003 -17.2701 -17.2408 -17.2002 -17.0960 -17.0480 -17.0151 -16.8345 -16.7948 -16.7150 -16.5943 -16.5100 -16.2365 -16.0503 -15.9786 -15.9158 -15.7892 -15.5459 -15.3563 -15.3046 -15.3010 -15.0936 -15.0863 -14.9927 -14.8526 -14.7626 -14.5964 -14.4423 -14.4198 -14.3613 -14.2601 -14.1551 -13.9944 -6.0272 -5.8456 -5.7361 -5.7206 -5.6502 -5.5788 -5.4202 -5.1878 -5.1672 -5.1539 -5.1033 -5.0751 -5.0046 -4.9642 -4.8821 -4.8680 -4.8352 -4.8183 -4.7968 -4.7343 -4.7260 -4.6375 -4.6102 -4.5475 -4.5041 -4.4266 -4.3134 -4.2909 -4.2051 -4.1671 -4.1398 -4.0962 -4.0549 -4.0294 -3.9842 -3.9488 -3.9330 -3.8803 -3.8196 -3.7871 -3.7529 -3.7218 -3.6453 -3.5951 -3.5755 -3.5163 -3.4849 -3.4726 -3.4346 -3.4183 -3.4072 -3.3427 -3.3150 -3.2567 -3.2483 -3.1851 -3.1765 -3.1607 -3.1362 -3.0644 -3.0377 -2.9908 -2.9408 -2.9295 -2.8951 -2.8530 -2.7863 -2.7648 -2.6814 -2.6670 -2.6115 -2.5885 -2.5521 -2.5236 -2.4799 -2.4447 -2.4081 -2.3687 -2.3293 -2.3067 -2.2639 -2.2552 -2.1917 -2.1738 -2.1084 -1.9630 -1.8665 -1.6847 -1.5163 -1.4202 -1.3516 -1.3511 -1.3427 -1.3083 -1.2576 -1.1159 -0.9038 -0.8318 -0.7164 -0.6911 -0.6177 -0.2686 0.1859 0.2144 0.2444 0.2565 0.2942 0.3139 0.3353 0.3446 0.3586 0.3782 0.3894 0.4196 0.4256 0.4557 0.4573 0.4862 0.5115 0.5206 0.5390 0.5564 0.5653 0.5717 0.5955 0.5999 0.6127 0.6249 0.6333 0.6588 0.6751 0.6867 0.6921 0.6970 0.7138 0.7153 0.7243 0.7336 0.7394 0.7442 0.7703 0.7777 0.8025 0.8236 0.8325 0.8394 0.8442 0.8574 0.8636 0.8824 0.8953 0.9098 0.9249 0.9391 0.9480 0.9488 0.9634 0.9774 0.9811 1.0094 1.0182 1.0321 1.0544 1.0553 1.0778 1.1136 1.1248 1.1341</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="264">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76723"
                           xFract="0.22756574"
                           y3="3.92637"
                           yFract="0.50559762"
                           z3="6.8588"
                           zFract="0.26397666"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86333"
                           xFract="0.23994051"
                           y3="7.70515"
                           yFract="0.99219012"
                           z3="6.92691"
                           zFract="0.26659803"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73302"
                           xFract="0.73823946"
                           y3="3.63732"
                           yFract="0.46837673"
                           z3="6.79061"
                           zFract="0.26135221"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64002"
                           xFract="0.72626387"
                           y3="7.59595"
                           yFract="0.97812846"
                           z3="6.96662"
                           zFract="0.26812636"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56389"
                           xFract="0.45892117"
                           y3="2.03097"
                           yFract="0.26152747"
                           z3="9.64521"
                           zFract="0.37121805"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81732"
                           xFract="0.49155528"
                           y3="5.6599"
                           yFract="0.72882382"
                           z3="9.75826"
                           zFract="0.37556903"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61595"
                           xFract="0.98070386"
                           y3="2.12277"
                           yFract="0.27334853"
                           z3="9.81065"
                           zFract="0.37758538"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09194"
                           xFract="0.01183909"
                           y3="5.85334"
                           yFract="0.75373303"
                           z3="9.79571"
                           zFract="0.37701038"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89773"
                           xFract="0.24437019"
                           y3="1.90636"
                           yFract="0.24548147"
                           z3="5.54522"
                           zFract="0.21342052"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8434"
                           xFract="0.23737413"
                           y3="5.66736"
                           yFract="0.72978444"
                           z3="5.45715"
                           zFract="0.21003094"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8405"
                           xFract="0.75207963"
                           y3="1.74176"
                           yFract="0.22428597"
                           z3="5.45919"
                           zFract="0.21010946"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72251"
                           xFract="0.73688609"
                           y3="5.7091"
                           yFract="0.73515929"
                           z3="5.53055"
                           zFract="0.21285591"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74614"
                           xFract="0.48238945"
                           y3="3.72894"
                           yFract="0.48017461"
                           z3="5.50842"
                           zFract="0.21200419"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81587"
                           xFract="0.49136856"
                           y3="7.71276"
                           yFract="0.99317005"
                           z3="5.4906"
                           zFract="0.21131834"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61971"
                           xFract="0.98118803"
                           y3="3.80891"
                           yFract="0.49047233"
                           z3="5.5266"
                           zFract="0.21270389"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07109"
                           xFract="0.00915424"
                           y3="7.60643"
                           yFract="0.97947797"
                           z3="5.38034"
                           zFract="0.20707473"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96727"
                           xFract="0.25332483"
                           y3="2.11365"
                           yFract="0.27217415"
                           z3="8.33919"
                           zFract="0.32095287"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.77781"
                           xFract="0.22892812"
                           y3="5.72506"
                           yFract="0.73721445"
                           z3="8.2962"
                           zFract="0.3192983"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67733"
                           xFract="0.73106827"
                           y3="1.93059"
                           yFract="0.24860156"
                           z3="8.43166"
                           zFract="0.32451179"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77416"
                           xFract="0.74353705"
                           y3="6.45889"
                           yFract="0.83170955"
                           z3="10.03735"
                           zFract="0.38631045"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84566"
                           xFract="0.49520462"
                           y3="4.02046"
                           yFract="0.51771356"
                           z3="8.25732"
                           zFract="0.31780191"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70194"
                           xFract="0.47669783"
                           y3="7.50893"
                           yFract="0.96692292"
                           z3="8.34858"
                           zFract="0.32131426"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45111"
                           xFract="0.95947745"
                           y3="3.99266"
                           yFract="0.51413377"
                           z3="8.23289"
                           zFract="0.31686167"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17576"
                           xFract="0.02263257"
                           y3="7.59726"
                           yFract="0.97829715"
                           z3="8.27997"
                           zFract="0.31867365"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.96861"
                           xFract="0.25349739"
                           y3="1.86273"
                           yFract="0.23986325"
                           z3="11.10045"
                           zFract="0.4272263"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00742"
                           xFract="0.25849494"
                           y3="5.84017"
                           yFract="0.75203714"
                           z3="11.13645"
                           zFract="0.42861184"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.74659"
                           xFract="0.4824474"
                           y3="3.91989"
                           yFract="0.50476319"
                           z3="11.19883"
                           zFract="0.43101268"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68566"
                           xFract="0.98968039"
                           y3="3.94348"
                           yFract="0.50780087"
                           z3="11.2654"
                           zFract="0.43357478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.75707"
                           xFract="0.22625744"
                           y3="4.00269"
                           yFract="0.51542533"
                           z3="11.6439"
                           zFract="0.44814222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76668"
                           xFract="0.22749491"
                           y3="3.92909"
                           yFract="0.50594787"
                           z3="6.85957"
                           zFract="0.2640063"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86501"
                           xFract="0.24015684"
                           y3="7.70439"
                           yFract="0.99209225"
                           z3="6.92871"
                           zFract="0.26666731"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73466"
                           xFract="0.73845064"
                           y3="3.63443"
                           yFract="0.46800458"
                           z3="6.79078"
                           zFract="0.26135876"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63952"
                           xFract="0.72619949"
                           y3="7.59541"
                           yFract="0.97805893"
                           z3="6.96032"
                           zFract="0.26788389"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56355"
                           xFract="0.45887739"
                           y3="2.02894"
                           yFract="0.26126606"
                           z3="9.64475"
                           zFract="0.37120034"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.8177"
                           xFract="0.49160421"
                           y3="5.65895"
                           yFract="0.72870149"
                           z3="9.75773"
                           zFract="0.37554864"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61634"
                           xFract="0.98075408"
                           y3="2.12557"
                           yFract="0.27370908"
                           z3="9.81216"
                           zFract="0.3776435"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09191"
                           xFract="0.01183523"
                           y3="5.8548"
                           yFract="0.75392104"
                           z3="9.79668"
                           zFract="0.37704772"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89811"
                           xFract="0.24441912"
                           y3="1.91224"
                           yFract="0.24623864"
                           z3="5.54526"
                           zFract="0.21342206"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83478"
                           xFract="0.23626413"
                           y3="5.67296"
                           yFract="0.73050555"
                           z3="5.44955"
                           zFract="0.20973844"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84509"
                           xFract="0.75267068"
                           y3="1.73538"
                           yFract="0.22346442"
                           z3="5.45476"
                           zFract="0.20993896"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72601"
                           xFract="0.73733678"
                           y3="5.70096"
                           yFract="0.7341111"
                           z3="5.52308"
                           zFract="0.21256841"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75058"
                           xFract="0.48296119"
                           y3="3.72791"
                           yFract="0.48004198"
                           z3="5.50382"
                           zFract="0.21182715"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81501"
                           xFract="0.49125782"
                           y3="7.71438"
                           yFract="0.99337866"
                           z3="5.49565"
                           zFract="0.2115127"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61284"
                           xFract="0.98030338"
                           y3="3.80939"
                           yFract="0.49053414"
                           z3="5.51405"
                           zFract="0.21222087"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06408"
                           xFract="0.00825156"
                           y3="7.6012"
                           yFract="0.9788045"
                           z3="5.3859"
                           zFract="0.20728872"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9754"
                           xFract="0.25437173"
                           y3="2.10979"
                           yFract="0.2716771"
                           z3="8.32763"
                           zFract="0.32050796"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.77084"
                           xFract="0.2280306"
                           y3="5.72405"
                           yFract="0.7370844"
                           z3="8.29772"
                           zFract="0.3193568"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67595"
                           xFract="0.73089057"
                           y3="1.93045"
                           yFract="0.24858353"
                           z3="8.42085"
                           zFract="0.32409574"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77494"
                           xFract="0.74363749"
                           y3="6.4619"
                           yFract="0.83209714"
                           z3="10.03954"
                           zFract="0.38639474"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85288"
                           xFract="0.49613433"
                           y3="4.02138"
                           yFract="0.51783203"
                           z3="8.26141"
                           zFract="0.31795933"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69903"
                           xFract="0.47632311"
                           y3="7.51288"
                           yFract="0.96743156"
                           z3="8.34857"
                           zFract="0.32131388"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44871"
                           xFract="0.95916841"
                           y3="3.99689"
                           yFract="0.51467846"
                           z3="8.22693"
                           zFract="0.31663228"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18271"
                           xFract="0.02352752"
                           y3="7.59611"
                           yFract="0.97814906"
                           z3="8.27941"
                           zFract="0.3186521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.96418"
                           xFract="0.25292694"
                           y3="1.87372"
                           yFract="0.24127843"
                           z3="11.10113"
                           zFract="0.42725247"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00371"
                           xFract="0.2580172"
                           y3="5.83643"
                           yFract="0.75155554"
                           z3="11.14148"
                           zFract="0.42880543"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7381"
                           xFract="0.48135414"
                           y3="3.92903"
                           yFract="0.50594015"
                           z3="11.20269"
                           zFract="0.43116124"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68468"
                           xFract="0.9895542"
                           y3="3.94199"
                           yFract="0.507609"
                           z3="11.26609"
                           zFract="0.43360133"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.75821"
                           xFract="0.22640423"
                           y3="4.00449"
                           yFract="0.51565711"
                           z3="11.64636"
                           zFract="0.4482369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76617"
                           xFract="0.22742924"
                           y3="3.93181"
                           yFract="0.50629813"
                           z3="6.86034"
                           zFract="0.26403593"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86672"
                           xFract="0.24037704"
                           y3="7.70361"
                           yFract="0.99199181"
                           z3="6.93046"
                           zFract="0.26673466"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73629"
                           xFract="0.73866054"
                           y3="3.63146"
                           yFract="0.46762214"
                           z3="6.79095"
                           zFract="0.2613653"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63909"
                           xFract="0.72614412"
                           y3="7.59495"
                           yFract="0.97799969"
                           z3="6.95392"
                           zFract="0.26763757"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56325"
                           xFract="0.45883875"
                           y3="2.02693"
                           yFract="0.26100724"
                           z3="9.6444"
                           zFract="0.37118687"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81795"
                           xFract="0.49163641"
                           y3="5.65797"
                           yFract="0.72857529"
                           z3="9.7573"
                           zFract="0.37553209"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61681"
                           xFract="0.9808146"
                           y3="2.12843"
                           yFract="0.27407736"
                           z3="9.8137"
                           zFract="0.37770277"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09194"
                           xFract="0.01183909"
                           y3="5.8562"
                           yFract="0.75410132"
                           z3="9.79772"
                           zFract="0.37708774"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89814"
                           xFract="0.24442298"
                           y3="1.91815"
                           yFract="0.24699967"
                           z3="5.54539"
                           zFract="0.21342706"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82642"
                           xFract="0.23518762"
                           y3="5.67878"
                           yFract="0.73125499"
                           z3="5.44221"
                           zFract="0.20945594"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84946"
                           xFract="0.75323341"
                           y3="1.72934"
                           yFract="0.22268665"
                           z3="5.45069"
                           zFract="0.20978232"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72942"
                           xFract="0.73777589"
                           y3="5.69241"
                           yFract="0.73301012"
                           z3="5.51589"
                           zFract="0.21229169"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7555"
                           xFract="0.48359474"
                           y3="3.7271"
                           yFract="0.47993768"
                           z3="5.49925"
                           zFract="0.21165126"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81376"
                           xFract="0.49109686"
                           y3="7.7159"
                           yFract="0.99357439"
                           z3="5.50075"
                           zFract="0.21170899"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60604"
                           xFract="0.97942775"
                           y3="3.80976"
                           yFract="0.49058178"
                           z3="5.50128"
                           zFract="0.21172939"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05687"
                           xFract="0.00732313"
                           y3="7.59631"
                           yFract="0.97817482"
                           z3="5.39197"
                           zFract="0.20752234"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98273"
                           xFract="0.25531561"
                           y3="2.10565"
                           yFract="0.27114399"
                           z3="8.31542"
                           zFract="0.32003803"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76411"
                           xFract="0.22716398"
                           y3="5.72253"
                           yFract="0.73688867"
                           z3="8.29929"
                           zFract="0.31941723"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67426"
                           xFract="0.73067295"
                           y3="1.93013"
                           yFract="0.24854233"
                           z3="8.4100"
                           zFract="0.32367815"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77628"
                           xFract="0.74381004"
                           y3="6.4651"
                           yFract="0.83250921"
                           z3="10.04152"
                           zFract="0.38647095"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86063"
                           xFract="0.4971323"
                           y3="4.02212"
                           yFract="0.51792732"
                           z3="8.26547"
                           zFract="0.31811559"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69609"
                           xFract="0.47594453"
                           y3="7.51742"
                           yFract="0.96801617"
                           z3="8.34882"
                           zFract="0.3213235"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44638"
                           xFract="0.95886837"
                           y3="4.00145"
                           yFract="0.51526565"
                           z3="8.22137"
                           zFract="0.3164183"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18879"
                           xFract="0.02431044"
                           y3="7.59551"
                           yFract="0.9780718"
                           z3="8.27948"
                           zFract="0.31865479"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.95961"
                           xFract="0.25233846"
                           y3="1.8849"
                           yFract="0.24271807"
                           z3="11.10133"
                           zFract="0.42726017"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99947"
                           xFract="0.25747122"
                           y3="5.83319"
                           yFract="0.75113832"
                           z3="11.14608"
                           zFract="0.42898247"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.72951"
                           xFract="0.48024801"
                           y3="3.93789"
                           yFract="0.50708105"
                           z3="11.20593"
                           zFract="0.43128594"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68348"
                           xFract="0.98939968"
                           y3="3.9406"
                           yFract="0.50743001"
                           z3="11.26613"
                           zFract="0.43360287"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.75959"
                           xFract="0.22658194"
                           y3="4.00618"
                           yFract="0.51587473"
                           z3="11.64873"
                           zFract="0.44832811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76569"
                           xFract="0.22736743"
                           y3="3.93455"
                           yFract="0.50665096"
                           z3="6.8611"
                           zFract="0.26406518"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86846"
                           xFract="0.2406011"
                           y3="7.7028"
                           yFract="0.99188751"
                           z3="6.93216"
                           zFract="0.26680009"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73791"
                           xFract="0.73886914"
                           y3="3.62843"
                           yFract="0.46723197"
                           z3="6.7911"
                           zFract="0.26137107"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63873"
                           xFract="0.72609776"
                           y3="7.59456"
                           yFract="0.97794947"
                           z3="6.94741"
                           zFract="0.26738702"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56297"
                           xFract="0.4588027"
                           y3="2.02494"
                           yFract="0.26075099"
                           z3="9.64416"
                           zFract="0.37117763"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81807"
                           xFract="0.49165186"
                           y3="5.65695"
                           yFract="0.72844395"
                           z3="9.75696"
                           zFract="0.375519"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61735"
                           xFract="0.98088413"
                           y3="2.13137"
                           yFract="0.27445595"
                           z3="9.81526"
                           zFract="0.37776281"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09202"
                           xFract="0.01184939"
                           y3="5.85755"
                           yFract="0.75427516"
                           z3="9.79882"
                           zFract="0.37713008"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89781"
                           xFract="0.24438049"
                           y3="1.92409"
                           yFract="0.24776456"
                           z3="5.54562"
                           zFract="0.21343591"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81838"
                           xFract="0.23415231"
                           y3="5.68478"
                           yFract="0.73202761"
                           z3="5.43518"
                           zFract="0.20918538"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85358"
                           xFract="0.75376394"
                           y3="1.72366"
                           yFract="0.22195524"
                           z3="5.44704"
                           zFract="0.20964184"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73269"
                           xFract="0.73819697"
                           y3="5.68348"
                           yFract="0.73186021"
                           z3="5.50903"
                           zFract="0.21202766"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76084"
                           xFract="0.48428237"
                           y3="3.72654"
                           yFract="0.47986556"
                           z3="5.49476"
                           zFract="0.21147845"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81213"
                           xFract="0.49088697"
                           y3="7.71731"
                           yFract="0.99375596"
                           z3="5.50588"
                           zFract="0.21190643"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59937"
                           xFract="0.97856885"
                           y3="3.81001"
                           yFract="0.49061397"
                           z3="5.48838"
                           zFract="0.2112329"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04946"
                           xFract="0.00636895"
                           y3="7.59178"
                           yFract="0.97759149"
                           z3="5.39856"
                           zFract="0.20777597"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98926"
                           xFract="0.25615648"
                           y3="2.10124"
                           yFract="0.27057612"
                           z3="8.30261"
                           zFract="0.319545"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75768"
                           xFract="0.22633599"
                           y3="5.72048"
                           yFract="0.73662469"
                           z3="8.30089"
                           zFract="0.31947881"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67228"
                           xFract="0.73041799"
                           y3="1.92962"
                           yFract="0.24847665"
                           z3="8.39916"
                           zFract="0.32326095"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77815"
                           xFract="0.74405084"
                           y3="6.46852"
                           yFract="0.8329496"
                           z3="10.04328"
                           zFract="0.38653868"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86887"
                           xFract="0.49819336"
                           y3="4.02269"
                           yFract="0.51800072"
                           z3="8.26949"
                           zFract="0.3182703"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69312"
                           xFract="0.47556208"
                           y3="7.52254"
                           yFract="0.96867547"
                           z3="8.34937"
                           zFract="0.32134467"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44414"
                           xFract="0.95857993"
                           y3="4.00632"
                           yFract="0.51589276"
                           z3="8.21623"
                           zFract="0.31622047"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19396"
                           xFract="0.02497618"
                           y3="7.59547"
                           yFract="0.97806665"
                           z3="8.28024"
                           zFract="0.31868404"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9549"
                           xFract="0.25173195"
                           y3="1.89625"
                           yFract="0.24417961"
                           z3="11.10103"
                           zFract="0.42724862"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99469"
                           xFract="0.2568557"
                           y3="5.83049"
                           yFract="0.75079065"
                           z3="11.15022"
                           zFract="0.42914181"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.72086"
                           xFract="0.47913415"
                           y3="3.94644"
                           yFract="0.50818203"
                           z3="11.20851"
                           zFract="0.43138523"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68205"
                           xFract="0.98921553"
                           y3="3.93931"
                           yFract="0.5072639"
                           z3="11.26548"
                           zFract="0.43357786"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.76119"
                           xFract="0.22678797"
                           y3="4.00774"
                           yFract="0.51607561"
                           z3="11.65101"
                           zFract="0.44841586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76523"
                           xFract="0.2273082"
                           y3="3.9373"
                           yFract="0.50700507"
                           z3="6.86183"
                           zFract="0.26409328"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87023"
                           xFract="0.24082902"
                           y3="7.70198"
                           yFract="0.99178192"
                           z3="6.9338"
                           zFract="0.26686321"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73953"
                           xFract="0.73907775"
                           y3="3.62533"
                           yFract="0.46683278"
                           z3="6.79123"
                           zFract="0.26137607"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63846"
                           xFract="0.72606299"
                           y3="7.59423"
                           yFract="0.97790698"
                           z3="6.94079"
                           zFract="0.26713223"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56274"
                           xFract="0.45877308"
                           y3="2.02296"
                           yFract="0.26049602"
                           z3="9.64402"
                           zFract="0.37117225"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81807"
                           xFract="0.49165186"
                           y3="5.6559"
                           yFract="0.72830874"
                           z3="9.75673"
                           zFract="0.37551015"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61797"
                           xFract="0.98096397"
                           y3="2.13439"
                           yFract="0.27484483"
                           z3="9.81684"
                           zFract="0.37782362"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09216"
                           xFract="0.01186742"
                           y3="5.85883"
                           yFract="0.75443998"
                           z3="9.8000"
                           zFract="0.37717549"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89711"
                           xFract="0.24429035"
                           y3="1.93007"
                           yFract="0.2485346"
                           z3="5.54597"
                           zFract="0.21344939"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81072"
                           xFract="0.23316593"
                           y3="5.69089"
                           yFract="0.73281439"
                           z3="5.42855"
                           zFract="0.20893021"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85741"
                           xFract="0.75425713"
                           y3="1.71837"
                           yFract="0.22127405"
                           z3="5.44383"
                           zFract="0.20951829"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73579"
                           xFract="0.73859615"
                           y3="5.67425"
                           yFract="0.73067166"
                           z3="5.50254"
                           zFract="0.21177788"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76657"
                           xFract="0.48502022"
                           y3="3.72623"
                           yFract="0.47982565"
                           z3="5.49039"
                           zFract="0.21131026"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8101"
                           xFract="0.49062556"
                           y3="7.7186"
                           yFract="0.99392207"
                           z3="5.51105"
                           zFract="0.21210541"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59289"
                           xFract="0.97773443"
                           y3="3.81013"
                           yFract="0.49062943"
                           z3="5.47539"
                           zFract="0.21073295"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04187"
                           xFract="0.00539159"
                           y3="7.58764"
                           yFract="0.97705838"
                           z3="5.40568"
                           zFract="0.20805"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99499"
                           xFract="0.25689433"
                           y3="2.09658"
                           yFract="0.26997605"
                           z3="8.28927"
                           zFract="0.31903158"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75159"
                           xFract="0.22555178"
                           y3="5.71786"
                           yFract="0.73628731"
                           z3="8.30253"
                           zFract="0.31954192"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67001"
                           xFract="0.73012568"
                           y3="1.9289"
                           yFract="0.24838394"
                           z3="8.38834"
                           zFract="0.32284452"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78051"
                           xFract="0.74435473"
                           y3="6.47213"
                           yFract="0.83341446"
                           z3="10.04483"
                           zFract="0.38659834"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87757"
                           xFract="0.49931366"
                           y3="4.02309"
                           yFract="0.51805223"
                           z3="8.27347"
                           zFract="0.31842348"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69012"
                           xFract="0.47517577"
                           y3="7.52824"
                           yFract="0.96940946"
                           z3="8.35027"
                           zFract="0.32137931"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44201"
                           xFract="0.95830565"
                           y3="4.01149"
                           yFract="0.5165585"
                           z3="8.21156"
                           zFract="0.31604073"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19818"
                           xFract="0.02551959"
                           y3="7.59604"
                           yFract="0.97814005"
                           z3="8.28172"
                           zFract="0.318741"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.95006"
                           xFract="0.25110871"
                           y3="1.90776"
                           yFract="0.24566175"
                           z3="11.10019"
                           zFract="0.42721629"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98935"
                           xFract="0.25616807"
                           y3="5.82839"
                           yFract="0.75052023"
                           z3="11.15387"
                           zFract="0.42928229"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.71218"
                           xFract="0.47801643"
                           y3="3.95466"
                           yFract="0.50924052"
                           z3="11.21047"
                           zFract="0.43146067"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6804"
                           xFract="0.98900306"
                           y3="3.93811"
                           yFract="0.50710938"
                           z3="11.26414"
                           zFract="0.43352628"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.76302"
                           xFract="0.22702362"
                           y3="4.00919"
                           yFract="0.51626233"
                           z3="11.65319"
                           zFract="0.44849977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOO1O3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7648"
                           xFract="0.22725283"
                           y3="3.94006"
                           yFract="0.50736048"
                           z3="6.86253"
                           zFract="0.26412022"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87202"
                           xFract="0.24105952"
                           y3="7.70115"
                           yFract="0.99167504"
                           z3="6.93538"
                           zFract="0.26692402"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74114"
                           xFract="0.73928507"
                           y3="3.62215"
                           yFract="0.46642329"
                           z3="6.79132"
                           zFract="0.26137954"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63826"
                           xFract="0.72603724"
                           y3="7.59396"
                           yFract="0.97787221"
                           z3="6.93404"
                           zFract="0.26687245"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56253"
                           xFract="0.45874604"
                           y3="2.0210"
                           yFract="0.26024363"
                           z3="9.64399"
                           zFract="0.37117109"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81794"
                           xFract="0.49163512"
                           y3="5.65483"
                           yFract="0.72817095"
                           z3="9.7566"
                           zFract="0.37550515"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61866"
                           xFract="0.98105282"
                           y3="2.13748"
                           yFract="0.27524273"
                           z3="9.81845"
                           zFract="0.37788558"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09235"
                           xFract="0.01189188"
                           y3="5.86007"
                           yFract="0.75459965"
                           z3="9.80125"
                           zFract="0.3772236"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89603"
                           xFract="0.24415128"
                           y3="1.93607"
                           yFract="0.24930722"
                           z3="5.54643"
                           zFract="0.21346709"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80351"
                           xFract="0.2322375"
                           y3="5.69709"
                           yFract="0.73361276"
                           z3="5.42239"
                           zFract="0.20869313"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86092"
                           xFract="0.75470911"
                           y3="1.71347"
                           yFract="0.22064308"
                           z3="5.44107"
                           zFract="0.20941207"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73866"
                           xFract="0.73896572"
                           y3="5.66475"
                           yFract="0.72944835"
                           z3="5.49645"
                           zFract="0.21154349"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77266"
                           xFract="0.48580442"
                           y3="3.72622"
                           yFract="0.47982436"
                           z3="5.48617"
                           zFract="0.21114785"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80767"
                           xFract="0.49031265"
                           y3="7.71975"
                           yFract="0.99407015"
                           z3="5.51623"
                           zFract="0.21230477"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58664"
                           xFract="0.97692961"
                           y3="3.81009"
                           yFract="0.49062428"
                           z3="5.46241"
                           zFract="0.21023339"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03408"
                           xFract="0.00438847"
                           y3="7.5839"
                           yFract="0.97657679"
                           z3="5.41335"
                           zFract="0.2083452"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99993"
                           xFract="0.25753045"
                           y3="2.09168"
                           yFract="0.26934508"
                           z3="8.27547"
                           zFract="0.31850046"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74593"
                           xFract="0.22482294"
                           y3="5.71466"
                           yFract="0.73587525"
                           z3="8.30418"
                           zFract="0.31960543"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66748"
                           xFract="0.72979989"
                           y3="1.92797"
                           yFract="0.24826418"
                           z3="8.37759"
                           zFract="0.32243078"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78334"
                           xFract="0.74471915"
                           y3="6.47594"
                           yFract="0.83390507"
                           z3="10.04614"
                           zFract="0.38664876"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88672"
                           xFract="0.5004919"
                           y3="4.02331"
                           yFract="0.51808056"
                           z3="8.27742"
                           zFract="0.31857551"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68708"
                           xFract="0.47478431"
                           y3="7.5345"
                           yFract="0.97021556"
                           z3="8.35156"
                           zFract="0.32142896"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44001"
                           xFract="0.95804811"
                           y3="4.01695"
                           yFract="0.51726158"
                           z3="8.20737"
                           zFract="0.31587947"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20142"
                           xFract="0.0259368"
                           y3="7.59722"
                           yFract="0.978292"
                           z3="8.28398"
                           zFract="0.31882798"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94511"
                           xFract="0.2504713"
                           y3="1.9194"
                           yFract="0.24716063"
                           z3="11.09879"
                           zFract="0.42716241"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98346"
                           xFract="0.25540962"
                           y3="5.82692"
                           yFract="0.75033094"
                           z3="11.15701"
                           zFract="0.42940314"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.70353"
                           xFract="0.47690257"
                           y3="3.96254"
                           yFract="0.51025522"
                           z3="11.21178"
                           zFract="0.43151109"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67851"
                           xFract="0.98875969"
                           y3="3.9370"
                           yFract="0.50696644"
                           z3="11.26211"
                           zFract="0.43344815"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.76506"
                           xFract="0.22728631"
                           y3="4.0105"
                           yFract="0.51643102"
                           z3="11.65528"
                           zFract="0.4485802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7644"
                           xFract="0.22720132"
                           y3="3.94282"
                           yFract="0.50771588"
                           z3="6.86319"
                           zFract="0.26414562"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87384"
                           xFract="0.24129388"
                           y3="7.7003"
                           yFract="0.99156558"
                           z3="6.9369"
                           zFract="0.26698252"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74275"
                           xFract="0.73949239"
                           y3="3.6189"
                           yFract="0.46600479"
                           z3="6.79137"
                           zFract="0.26138146"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63816"
                           xFract="0.72602436"
                           y3="7.59375"
                           yFract="0.97784517"
                           z3="6.92717"
                           zFract="0.26660804"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56235"
                           xFract="0.45872286"
                           y3="2.01906"
                           yFract="0.25999382"
                           z3="9.64404"
                           zFract="0.37117302"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81768"
                           xFract="0.49160164"
                           y3="5.65374"
                           yFract="0.7280306"
                           z3="9.75657"
                           zFract="0.37550399"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.61943"
                           xFract="0.98115197"
                           y3="2.14065"
                           yFract="0.27565093"
                           z3="9.82007"
                           zFract="0.37794793"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09259"
                           xFract="0.01192279"
                           y3="5.86125"
                           yFract="0.7547516"
                           z3="9.80257"
                           zFract="0.37727441"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89456"
                           xFract="0.24396199"
                           y3="1.94209"
                           yFract="0.25008241"
                           z3="5.5470"
                           zFract="0.21348903"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79684"
                           xFract="0.23137861"
                           y3="5.70331"
                           yFract="0.73441371"
                           z3="5.41675"
                           zFract="0.20847606"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86408"
                           xFract="0.75511602"
                           y3="1.70897"
                           yFract="0.22006361"
                           z3="5.43878"
                           zFract="0.20932393"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74128"
                           xFract="0.7393031"
                           y3="5.65506"
                           yFract="0.72820057"
                           z3="5.49081"
                           zFract="0.21132643"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77908"
                           xFract="0.48663113"
                           y3="3.72651"
                           yFract="0.4798617"
                           z3="5.48216"
                           zFract="0.21099351"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80484"
                           xFract="0.48994823"
                           y3="7.72074"
                           yFract="0.99419764"
                           z3="5.52141"
                           zFract="0.21250414"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58067"
                           xFract="0.97616086"
                           y3="3.80988"
                           yFract="0.49059723"
                           z3="5.44951"
                           zFract="0.2097369"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0261"
                           xFract="0.00336089"
                           y3="7.5806"
                           yFract="0.97615185"
                           z3="5.42157"
                           zFract="0.20866157"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00413"
                           xFract="0.25807129"
                           y3="2.08659"
                           yFract="0.26868964"
                           z3="8.26126"
                           zFract="0.31795355"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74075"
                           xFract="0.22415591"
                           y3="5.71086"
                           yFract="0.73538592"
                           z3="8.30586"
                           zFract="0.31967009"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6647"
                           xFract="0.72944191"
                           y3="1.92681"
                           yFract="0.24811481"
                           z3="8.36697"
                           zFract="0.32202205"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78656"
                           xFract="0.74513379"
                           y3="6.47996"
                           yFract="0.83442273"
                           z3="10.04724"
                           zFract="0.38669109"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89628"
                           xFract="0.50172294"
                           y3="4.02337"
                           yFract="0.51808828"
                           z3="8.28136"
                           zFract="0.31872715"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68403"
                           xFract="0.47439156"
                           y3="7.54129"
                           yFract="0.97108991"
                           z3="8.35328"
                           zFract="0.32149515"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43814"
                           xFract="0.95780731"
                           y3="4.02268"
                           yFract="0.51799943"
                           z3="8.20366"
                           zFract="0.31573669"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20367"
                           xFract="0.02622653"
                           y3="7.59905"
                           yFract="0.97852765"
                           z3="8.28702"
                           zFract="0.31894499"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94006"
                           xFract="0.24982101"
                           y3="1.93116"
                           yFract="0.24867496"
                           z3="11.09682"
                           zFract="0.42708659"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97704"
                           xFract="0.25458291"
                           y3="5.82614"
                           yFract="0.7502305"
                           z3="11.15963"
                           zFract="0.42950398"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.69494"
                           xFract="0.47579644"
                           y3="3.97005"
                           yFract="0.51122228"
                           z3="11.21244"
                           zFract="0.43153649"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67638"
                           xFract="0.98848541"
                           y3="3.93598"
                           yFract="0.5068351"
                           z3="11.25938"
                           zFract="0.43334308"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.7673"
                           xFract="0.22757475"
                           y3="4.01167"
                           yFract="0.51658168"
                           z3="11.65728"
                           zFract="0.44865718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76402"
                           xFract="0.22715239"
                           y3="3.9456"
                           yFract="0.50807386"
                           z3="6.86381"
                           zFract="0.26416948"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87568"
                           xFract="0.24153081"
                           y3="7.69944"
                           yFract="0.99145484"
                           z3="6.93835"
                           zFract="0.26703833"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74435"
                           xFract="0.73969842"
                           y3="3.61558"
                           yFract="0.46557727"
                           z3="6.79138"
                           zFract="0.26138185"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63815"
                           xFract="0.72602308"
                           y3="7.59361"
                           yFract="0.97782714"
                           z3="6.92018"
                           zFract="0.26633901"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56219"
                           xFract="0.45870226"
                           y3="2.01713"
                           yFract="0.25974529"
                           z3="9.64418"
                           zFract="0.3711784"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81729"
                           xFract="0.49155142"
                           y3="5.65264"
                           yFract="0.72788895"
                           z3="9.75665"
                           zFract="0.37550707"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62026"
                           xFract="0.98125885"
                           y3="2.14389"
                           yFract="0.27606814"
                           z3="9.82171"
                           zFract="0.37801105"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09287"
                           xFract="0.01195885"
                           y3="5.86238"
                           yFract="0.75489711"
                           z3="9.80397"
                           zFract="0.37732829"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89269"
                           xFract="0.24372119"
                           y3="1.94815"
                           yFract="0.25086276"
                           z3="5.54768"
                           zFract="0.2135152"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79076"
                           xFract="0.23059569"
                           y3="5.7095"
                           yFract="0.7352108"
                           z3="5.4117"
                           zFract="0.2082817"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86687"
                           xFract="0.75547529"
                           y3="1.70489"
                           yFract="0.21953823"
                           z3="5.43698"
                           zFract="0.20925466"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74359"
                           xFract="0.73960056"
                           y3="5.64522"
                           yFract="0.72693348"
                           z3="5.48563"
                           zFract="0.21112706"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7858"
                           xFract="0.48749646"
                           y3="3.72713"
                           yFract="0.47994154"
                           z3="5.47839"
                           zFract="0.21084841"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80163"
                           xFract="0.48953488"
                           y3="7.72157"
                           yFract="0.99430451"
                           z3="5.52658"
                           zFract="0.21270312"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57502"
                           xFract="0.97543331"
                           y3="3.80947"
                           yFract="0.49054444"
                           z3="5.43673"
                           zFract="0.20924503"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01792"
                           xFract="0.00230755"
                           y3="7.57775"
                           yFract="0.97578485"
                           z3="5.43033"
                           zFract="0.20899871"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00763"
                           xFract="0.25852198"
                           y3="2.08131"
                           yFract="0.26800973"
                           z3="8.24673"
                           zFract="0.31739433"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73612"
                           xFract="0.22355971"
                           y3="5.70646"
                           yFract="0.73481934"
                           z3="8.30754"
                           zFract="0.31973475"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66166"
                           xFract="0.72905045"
                           y3="1.92541"
                           yFract="0.24793453"
                           z3="8.35649"
                           zFract="0.3216187"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79015"
                           xFract="0.74559608"
                           y3="6.48419"
                           yFract="0.83496742"
                           z3="10.04813"
                           zFract="0.38672535"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90623"
                           xFract="0.5030042"
                           y3="4.02326"
                           yFract="0.51807412"
                           z3="8.28529"
                           zFract="0.3188784"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68096"
                           xFract="0.47399624"
                           y3="7.54859"
                           yFract="0.97202993"
                           z3="8.35547"
                           zFract="0.32157944"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43647"
                           xFract="0.95759226"
                           y3="4.02865"
                           yFract="0.51876819"
                           z3="8.20048"
                           zFract="0.3156143"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20492"
                           xFract="0.02638749"
                           y3="7.60153"
                           yFract="0.978847"
                           z3="8.2909"
                           zFract="0.31909432"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.93494"
                           xFract="0.24916171"
                           y3="1.94306"
                           yFract="0.25020732"
                           z3="11.09425"
                           zFract="0.42698768"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97009"
                           xFract="0.25368797"
                           y3="5.82608"
                           yFract="0.75022277"
                           z3="11.16172"
                           zFract="0.42958441"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.68646"
                           xFract="0.47470447"
                           y3="3.97716"
                           yFract="0.51213784"
                           z3="11.21246"
                           zFract="0.43153726"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67403"
                           xFract="0.9881828"
                           y3="3.93503"
                           yFract="0.50671277"
                           z3="11.25597"
                           zFract="0.43321184"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.76972"
                           xFract="0.22788637"
                           y3="4.01272"
                           yFract="0.51671689"
                           z3="11.65918"
                           zFract="0.4487303"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76366"
                           xFract="0.22710603"
                           y3="3.94837"
                           yFract="0.50843055"
                           z3="6.86437"
                           zFract="0.26419104"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87752"
                           xFract="0.24176775"
                           y3="7.69857"
                           yFract="0.99134281"
                           z3="6.93972"
                           zFract="0.26709105"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74594"
                           xFract="0.73990317"
                           y3="3.61218"
                           yFract="0.46513946"
                           z3="6.79133"
                           zFract="0.26137992"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63823"
                           xFract="0.72603338"
                           y3="7.59353"
                           yFract="0.97781684"
                           z3="6.91307"
                           zFract="0.26606537"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56205"
                           xFract="0.45868423"
                           y3="2.01522"
                           yFract="0.25949934"
                           z3="9.6444"
                           zFract="0.37118687"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81678"
                           xFract="0.49148575"
                           y3="5.65152"
                           yFract="0.72774473"
                           z3="9.75684"
                           zFract="0.37551438"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62117"
                           xFract="0.98137603"
                           y3="2.14722"
                           yFract="0.27649695"
                           z3="9.82336"
                           zFract="0.37807456"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0932"
                           xFract="0.01200134"
                           y3="5.86346"
                           yFract="0.75503618"
                           z3="9.80545"
                           zFract="0.37738525"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89043"
                           xFract="0.24343017"
                           y3="1.95423"
                           yFract="0.25164568"
                           z3="5.54845"
                           zFract="0.21354483"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78536"
                           xFract="0.22990033"
                           y3="5.71563"
                           yFract="0.73600015"
                           z3="5.4073"
                           zFract="0.20811235"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86923"
                           xFract="0.75577919"
                           y3="1.70125"
                           yFract="0.21906951"
                           z3="5.43567"
                           zFract="0.20920424"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74557"
                           xFract="0.73985552"
                           y3="5.63526"
                           yFract="0.72565093"
                           z3="5.48094"
                           zFract="0.21094656"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7928"
                           xFract="0.48839785"
                           y3="3.72807"
                           yFract="0.48006258"
                           z3="5.47486"
                           zFract="0.21071255"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79803"
                           xFract="0.48907131"
                           y3="7.72222"
                           yFract="0.99438821"
                           z3="5.53172"
                           zFract="0.21290094"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56975"
                           xFract="0.97475469"
                           y3="3.80886"
                           yFract="0.49046589"
                           z3="5.42417"
                           zFract="0.20876163"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00957"
                           xFract="0.00123233"
                           y3="7.57537"
                           yFract="0.97547838"
                           z3="5.43963"
                           zFract="0.20935665"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01046"
                           xFract="0.2588864"
                           y3="2.07589"
                           yFract="0.2673118"
                           z3="8.23199"
                           zFract="0.31682703"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7321"
                           xFract="0.22304206"
                           y3="5.70146"
                           yFract="0.73417549"
                           z3="8.30919"
                           zFract="0.31979825"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65838"
                           xFract="0.72862809"
                           y3="1.92374"
                           yFract="0.24771949"
                           z3="8.34619"
                           zFract="0.32122228"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79405"
                           xFract="0.74609828"
                           y3="6.4886"
                           yFract="0.8355353"
                           z3="10.04882"
                           zFract="0.3867519"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91653"
                           xFract="0.50433053"
                           y3="4.02301"
                           yFract="0.51804193"
                           z3="8.28921"
                           zFract="0.31902927"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67788"
                           xFract="0.47359963"
                           y3="7.55635"
                           yFract="0.97302918"
                           z3="8.35816"
                           zFract="0.32168297"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43501"
                           xFract="0.95740426"
                           y3="4.03484"
                           yFract="0.51956527"
                           z3="8.19782"
                           zFract="0.31551192"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20517"
                           xFract="0.02641969"
                           y3="7.60467"
                           yFract="0.97925133"
                           z3="8.29558"
                           zFract="0.31927444"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.92975"
                           xFract="0.24849339"
                           y3="1.95504"
                           yFract="0.25174998"
                           z3="11.09107"
                           zFract="0.42686529"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96265"
                           xFract="0.25272992"
                           y3="5.82677"
                           yFract="0.75031162"
                           z3="11.16326"
                           zFract="0.42964368"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.67815"
                           xFract="0.4736344"
                           y3="3.98384"
                           yFract="0.51299802"
                           z3="11.21184"
                           zFract="0.4315134"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67145"
                           xFract="0.98785058"
                           y3="3.93418"
                           yFract="0.50660331"
                           z3="11.25186"
                           zFract="0.43305366"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.77233"
                           xFract="0.22822246"
                           y3="4.01362"
                           yFract="0.51683278"
                           z3="11.66097"
                           zFract="0.4487992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76332"
                           xFract="0.22706225"
                           y3="3.95115"
                           yFract="0.50878853"
                           z3="6.86487"
                           zFract="0.26421028"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87937"
                           xFract="0.24200597"
                           y3="7.6977"
                           yFract="0.99123078"
                           z3="6.94102"
                           zFract="0.26714109"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74753"
                           xFract="0.74010791"
                           y3="3.60872"
                           yFract="0.46469391"
                           z3="6.79122"
                           zFract="0.26137569"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63842"
                           xFract="0.72605784"
                           y3="7.59351"
                           yFract="0.97781426"
                           z3="6.90583"
                           zFract="0.26578672"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56193"
                           xFract="0.45866878"
                           y3="2.01333"
                           yFract="0.25925597"
                           z3="9.64468"
                           zFract="0.37119765"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81615"
                           xFract="0.49140462"
                           y3="5.6504"
                           yFract="0.7276005"
                           z3="9.75713"
                           zFract="0.37552554"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62214"
                           xFract="0.98150094"
                           y3="2.15062"
                           yFract="0.27693477"
                           z3="9.82501"
                           zFract="0.37813806"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09357"
                           xFract="0.01204898"
                           y3="5.86449"
                           yFract="0.75516882"
                           z3="9.8070"
                           zFract="0.37744491"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88776"
                           xFract="0.24308635"
                           y3="1.96034"
                           yFract="0.25243246"
                           z3="5.5493"
                           zFract="0.21357755"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78066"
                           xFract="0.22929511"
                           y3="5.72165"
                           yFract="0.73677535"
                           z3="5.40359"
                           zFract="0.20796956"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87114"
                           xFract="0.75602514"
                           y3="1.69806"
                           yFract="0.21865873"
                           z3="5.43487"
                           zFract="0.20917345"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74718"
                           xFract="0.74006284"
                           y3="5.62524"
                           yFract="0.72436066"
                           z3="5.47675"
                           zFract="0.21078529"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80003"
                           xFract="0.48932885"
                           y3="3.72934"
                           yFract="0.48022612"
                           z3="5.47164"
                           zFract="0.21058862"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79403"
                           xFract="0.48855623"
                           y3="7.72268"
                           yFract="0.99444745"
                           z3="5.5368"
                           zFract="0.21309646"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5649"
                           xFract="0.97413016"
                           y3="3.80804"
                           yFract="0.4903603"
                           z3="5.4119"
                           zFract="0.20828939"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00108"
                           xFract="0.00013907"
                           y3="7.57345"
                           yFract="0.97523114"
                           z3="5.44941"
                           zFract="0.20973305"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01267"
                           xFract="0.25917098"
                           y3="2.07037"
                           yFract="0.26660099"
                           z3="8.21712"
                           zFract="0.31625472"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72876"
                           xFract="0.22261197"
                           y3="5.69586"
                           yFract="0.73345438"
                           z3="8.31082"
                           zFract="0.31986098"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65487"
                           xFract="0.72817611"
                           y3="1.9218"
                           yFract="0.24746967"
                           z3="8.33611"
                           zFract="0.32083433"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79818"
                           xFract="0.7466301"
                           y3="6.49317"
                           yFract="0.83612377"
                           z3="10.04933"
                           zFract="0.38677153"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92713"
                           xFract="0.50569549"
                           y3="4.0226"
                           yFract="0.51798913"
                           z3="8.29314"
                           zFract="0.31918053"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67479"
                           xFract="0.47320173"
                           y3="7.56456"
                           yFract="0.97408638"
                           z3="8.36142"
                           zFract="0.32180844"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4338"
                           xFract="0.95724845"
                           y3="4.0412"
                           yFract="0.52038425"
                           z3="8.1957"
                           zFract="0.31543033"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20445"
                           xFract="0.02632697"
                           y3="7.60845"
                           yFract="0.97973808"
                           z3="8.30107"
                           zFract="0.31948573"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.92451"
                           xFract="0.24781864"
                           y3="1.96709"
                           yFract="0.25330166"
                           z3="11.08727"
                           zFract="0.42671904"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95473"
                           xFract="0.25171006"
                           y3="5.82825"
                           yFract="0.7505022"
                           z3="11.16422"
                           zFract="0.42968063"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.67007"
                           xFract="0.47259394"
                           y3="3.99006"
                           yFract="0.51379896"
                           z3="11.21061"
                           zFract="0.43146606"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66864"
                           xFract="0.98748873"
                           y3="3.93342"
                           yFract="0.50650545"
                           z3="11.24706"
                           zFract="0.43286892"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.77509"
                           xFract="0.22857787"
                           y3="4.01439"
                           yFract="0.51693193"
                           z3="11.66267"
                           zFract="0.44886462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7630"
                           xFract="0.22702104"
                           y3="3.95393"
                           yFract="0.50914651"
                           z3="6.8653"
                           zFract="0.26422683"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88122"
                           xFract="0.2422442"
                           y3="7.69683"
                           yFract="0.99111875"
                           z3="6.94226"
                           zFract="0.26718881"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74911"
                           xFract="0.74031137"
                           y3="3.60518"
                           yFract="0.46423807"
                           z3="6.79104"
                           zFract="0.26136876"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63871"
                           xFract="0.72609519"
                           y3="7.59354"
                           yFract="0.97781813"
                           z3="6.89848"
                           zFract="0.26550384"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56183"
                           xFract="0.4586559"
                           y3="2.01146"
                           yFract="0.25901517"
                           z3="9.64501"
                           zFract="0.37121035"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.8154"
                           xFract="0.49130804"
                           y3="5.64928"
                           yFract="0.72745628"
                           z3="9.75753"
                           zFract="0.37554094"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62317"
                           xFract="0.98163357"
                           y3="2.15409"
                           yFract="0.2773816"
                           z3="9.82666"
                           zFract="0.37820157"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09398"
                           xFract="0.01210178"
                           y3="5.86548"
                           yFract="0.7552963"
                           z3="9.80863"
                           zFract="0.37750764"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88469"
                           xFract="0.24269103"
                           y3="1.96646"
                           yFract="0.25322053"
                           z3="5.5502"
                           zFract="0.21361219"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7767"
                           xFract="0.22878519"
                           y3="5.72755"
                           yFract="0.73753509"
                           z3="5.40062"
                           zFract="0.20785526"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87256"
                           xFract="0.75620799"
                           y3="1.69533"
                           yFract="0.21830719"
                           z3="5.43458"
                           zFract="0.20916229"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74838"
                           xFract="0.74021736"
                           y3="5.61521"
                           yFract="0.7230691"
                           z3="5.47311"
                           zFract="0.2106452"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80745"
                           xFract="0.49028432"
                           y3="3.73093"
                           yFract="0.48043086"
                           z3="5.46872"
                           zFract="0.21047624"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78964"
                           xFract="0.48799093"
                           y3="7.72292"
                           yFract="0.99447835"
                           z3="5.5418"
                           zFract="0.21328889"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56049"
                           xFract="0.97356229"
                           y3="3.80699"
                           yFract="0.49022509"
                           z3="5.39997"
                           zFract="0.20783024"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75829"
                           xFract="0.99903294"
                           y3="7.57201"
                           yFract="0.97504571"
                           z3="5.45968"
                           zFract="0.21012832"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01433"
                           xFract="0.25938474"
                           y3="2.06478"
                           yFract="0.26588117"
                           z3="8.20223"
                           zFract="0.31568165"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72614"
                           xFract="0.22227459"
                           y3="5.68967"
                           yFract="0.73265729"
                           z3="8.31239"
                           zFract="0.31992141"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65111"
                           xFract="0.72769193"
                           y3="1.91959"
                           yFract="0.24718509"
                           z3="8.32636"
                           zFract="0.32045908"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80248"
                           xFract="0.74718381"
                           y3="6.49789"
                           yFract="0.83673157"
                           z3="10.04966"
                           zFract="0.38678423"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93798"
                           xFract="0.50709264"
                           y3="4.02205"
                           yFract="0.51791831"
                           z3="8.29707"
                           zFract="0.31933178"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6717"
                           xFract="0.47280383"
                           y3="7.57319"
                           yFract="0.97519766"
                           z3="8.36528"
                           zFract="0.321957"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43285"
                           xFract="0.95712612"
                           y3="4.04772"
                           yFract="0.52122383"
                           z3="8.19414"
                           zFract="0.31537029"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2028"
                           xFract="0.0261145"
                           y3="7.61289"
                           yFract="0.98030982"
                           z3="8.30739"
                           zFract="0.31972897"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91925"
                           xFract="0.24714131"
                           y3="1.9792"
                           yFract="0.25486106"
                           z3="11.08285"
                           zFract="0.42654892"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94638"
                           xFract="0.25063483"
                           y3="5.83054"
                           yFract="0.75079708"
                           z3="11.16463"
                           zFract="0.42969641"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.66228"
                           xFract="0.47159082"
                           y3="3.99581"
                           yFract="0.51453939"
                           z3="11.20876"
                           zFract="0.43139486"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66562"
                           xFract="0.98709985"
                           y3="3.93277"
                           yFract="0.50642175"
                           z3="11.2416"
                           zFract="0.43265878"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.77799"
                           xFract="0.2289513"
                           y3="4.01502"
                           yFract="0.51701306"
                           z3="11.66425"
                           zFract="0.44892543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7627"
                           xFract="0.22698241"
                           y3="3.95669"
                           yFract="0.50950192"
                           z3="6.86566"
                           zFract="0.26424068"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88306"
                           xFract="0.24248114"
                           y3="7.69596"
                           yFract="0.99100672"
                           z3="6.94341"
                           zFract="0.26723307"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75068"
                           xFract="0.74051353"
                           y3="3.60159"
                           yFract="0.46377579"
                           z3="6.7908"
                           zFract="0.26135953"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63911"
                           xFract="0.72614669"
                           y3="7.59363"
                           yFract="0.97782971"
                           z3="6.89102"
                           zFract="0.26521672"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56174"
                           xFract="0.45864431"
                           y3="2.0096"
                           yFract="0.25877566"
                           z3="9.64539"
                           zFract="0.37122497"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81454"
                           xFract="0.4911973"
                           y3="5.64817"
                           yFract="0.72731335"
                           z3="9.75803"
                           zFract="0.37556018"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62426"
                           xFract="0.98177393"
                           y3="2.15763"
                           yFract="0.27783744"
                           z3="9.82831"
                           zFract="0.37826507"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09441"
                           xFract="0.01215715"
                           y3="5.86641"
                           yFract="0.75541606"
                           z3="9.81033"
                           zFract="0.37757307"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88124"
                           xFract="0.24224677"
                           y3="1.97258"
                           yFract="0.2540086"
                           z3="5.55113"
                           zFract="0.21364798"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77356"
                           xFract="0.22838085"
                           y3="5.73328"
                           yFract="0.73827294"
                           z3="5.39845"
                           zFract="0.20777174"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87347"
                           xFract="0.75632517"
                           y3="1.69307"
                           yFract="0.21801617"
                           z3="5.43478"
                           zFract="0.20916998"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74915"
                           xFract="0.74031652"
                           y3="5.60524"
                           yFract="0.72178526"
                           z3="5.47001"
                           zFract="0.21052589"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81502"
                           xFract="0.49125911"
                           y3="3.73286"
                           yFract="0.48067939"
                           z3="5.46613"
                           zFract="0.21037656"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78484"
                           xFract="0.48737284"
                           y3="7.72294"
                           yFract="0.99448093"
                           z3="5.54669"
                           zFract="0.2134771"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55658"
                           xFract="0.9730588"
                           y3="3.80575"
                           yFract="0.49006542"
                           z3="5.38844"
                           zFract="0.20738648"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7496"
                           xFract="0.99791393"
                           y3="7.57105"
                           yFract="0.97492209"
                           z3="5.47046"
                           zFract="0.21054321"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01547"
                           xFract="0.25953154"
                           y3="2.05918"
                           yFract="0.26516006"
                           z3="8.18743"
                           zFract="0.31511204"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72432"
                           xFract="0.22204023"
                           y3="5.68292"
                           yFract="0.7317881"
                           z3="8.31389"
                           zFract="0.31997914"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64712"
                           xFract="0.72717814"
                           y3="1.91712"
                           yFract="0.24686703"
                           z3="8.31696"
                           zFract="0.3200973"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80686"
                           xFract="0.74774782"
                           y3="6.50274"
                           yFract="0.8373561"
                           z3="10.04981"
                           zFract="0.38679001"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94903"
                           xFract="0.50851554"
                           y3="4.02136"
                           yFract="0.51782946"
                           z3="8.30102"
                           zFract="0.31948381"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66862"
                           xFract="0.47240722"
                           y3="7.5822"
                           yFract="0.97635788"
                           z3="8.36977"
                           zFract="0.32212981"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43218"
                           xFract="0.95703984"
                           y3="4.05435"
                           yFract="0.52207757"
                           z3="8.19314"
                           zFract="0.3153318"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20026"
                           xFract="0.02578743"
                           y3="7.61795"
                           yFract="0.98096139"
                           z3="8.31451"
                           zFract="0.320003"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91399"
                           xFract="0.24646398"
                           y3="1.99132"
                           yFract="0.25642175"
                           z3="11.07782"
                           zFract="0.42635533"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93762"
                           xFract="0.24950681"
                           y3="5.83364"
                           yFract="0.75119627"
                           z3="11.16448"
                           zFract="0.42969064"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.65484"
                           xFract="0.47063277"
                           y3="4.00105"
                           yFract="0.51521414"
                           z3="11.20631"
                           zFract="0.43130056"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6624"
                           xFract="0.98668521"
                           y3="3.93225"
                           yFract="0.50635479"
                           z3="11.2355"
                           zFract="0.43242401"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.78101"
                           xFract="0.22934018"
                           y3="4.01551"
                           yFract="0.51707615"
                           z3="11.66572"
                           zFract="0.44898201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76242"
                           xFract="0.22694635"
                           y3="3.95944"
                           yFract="0.50985604"
                           z3="6.86594"
                           zFract="0.26425146"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88487"
                           xFract="0.24271421"
                           y3="7.69509"
                           yFract="0.99089469"
                           z3="6.9445"
                           zFract="0.26727502"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75225"
                           xFract="0.7407157"
                           y3="3.59793"
                           yFract="0.46330449"
                           z3="6.79048"
                           zFract="0.26134721"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.63963"
                           xFract="0.72621365"
                           y3="7.59378"
                           yFract="0.97784903"
                           z3="6.88347"
                           zFract="0.26492614"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56166"
                           xFract="0.45863401"
                           y3="2.00777"
                           yFract="0.25854001"
                           z3="9.64579"
                           zFract="0.37124037"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81356"
                           xFract="0.49107111"
                           y3="5.64708"
                           yFract="0.72717299"
                           z3="9.75865"
                           zFract="0.37558404"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6254"
                           xFract="0.98192073"
                           y3="2.16123"
                           yFract="0.27830101"
                           z3="9.82995"
                           zFract="0.37832819"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09488"
                           xFract="0.01221767"
                           y3="5.86731"
                           yFract="0.75553195"
                           z3="9.8121"
                           zFract="0.37764119"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87743"
                           xFract="0.24175616"
                           y3="1.97867"
                           yFract="0.25479281"
                           z3="5.55207"
                           zFract="0.21368416"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77126"
                           xFract="0.22808468"
                           y3="5.73881"
                           yFract="0.73898504"
                           z3="5.39711"
                           zFract="0.20772017"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87383"
                           xFract="0.75637153"
                           y3="1.69129"
                           yFract="0.21778696"
                           z3="5.43544"
                           zFract="0.20919538"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74948"
                           xFract="0.74035901"
                           y3="5.59539"
                           yFract="0.72051688"
                           z3="5.46749"
                           zFract="0.2104289"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82269"
                           xFract="0.49224677"
                           y3="3.73512"
                           yFract="0.48097041"
                           z3="5.46389"
                           zFract="0.21029035"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77965"
                           xFract="0.48670452"
                           y3="7.72273"
                           yFract="0.99445389"
                           z3="5.55144"
                           zFract="0.21365991"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5532"
                           xFract="0.97262355"
                           y3="3.80429"
                           yFract="0.48987741"
                           z3="5.37738"
                           zFract="0.20696081"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74085"
                           xFract="0.9967872"
                           y3="7.57055"
                           yFract="0.97485771"
                           z3="5.48172"
                           zFract="0.21097658"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01614"
                           xFract="0.25961781"
                           y3="2.05361"
                           yFract="0.26444281"
                           z3="8.17286"
                           zFract="0.31455128"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72333"
                           xFract="0.22191275"
                           y3="5.67569"
                           yFract="0.73085709"
                           z3="8.3153"
                           zFract="0.32003341"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6429"
                           xFract="0.72663473"
                           y3="1.91436"
                           yFract="0.24651163"
                           z3="8.30799"
                           zFract="0.31975206"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81125"
                           xFract="0.74831312"
                           y3="6.50769"
                           yFract="0.83799351"
                           z3="10.04981"
                           zFract="0.38679001"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96021"
                           xFract="0.50995519"
                           y3="4.02052"
                           yFract="0.51772129"
                           z3="8.30501"
                           zFract="0.31963737"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66554"
                           xFract="0.47201061"
                           y3="7.59157"
                           yFract="0.97756445"
                           z3="8.3749"
                           zFract="0.32232725"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43179"
                           xFract="0.95698962"
                           y3="4.06107"
                           yFract="0.5229429"
                           z3="8.19271"
                           zFract="0.31531525"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19689"
                           xFract="0.02535347"
                           y3="7.62364"
                           yFract="0.98169409"
                           z3="8.32243"
                           zFract="0.32030782"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90877"
                           xFract="0.24579181"
                           y3="2.00342"
                           yFract="0.25797986"
                           z3="11.07217"
                           zFract="0.42613788"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9285"
                           xFract="0.24833243"
                           y3="5.83757"
                           yFract="0.75170234"
                           z3="11.16379"
                           zFract="0.42966408"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.64782"
                           xFract="0.46972881"
                           y3="4.00576"
                           yFract="0.51582065"
                           z3="11.20326"
                           zFract="0.43118318"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6590"
                           xFract="0.98624739"
                           y3="3.93187"
                           yFract="0.50630585"
                           z3="11.22882"
                           zFract="0.43216691"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.78412"
                           xFract="0.22974066"
                           y3="4.01587"
                           yFract="0.51712251"
                           z3="11.66708"
                           zFract="0.44903435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76216"
                           xFract="0.22691287"
                           y3="3.96216"
                           yFract="0.51020629"
                           z3="6.86614"
                           zFract="0.26425916"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88665"
                           xFract="0.24294342"
                           y3="7.69424"
                           yFract="0.99078524"
                           z3="6.94552"
                           zFract="0.26731428"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7538"
                           xFract="0.7409153"
                           y3="3.59423"
                           yFract="0.46282804"
                           z3="6.79009"
                           zFract="0.2613322"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64026"
                           xFract="0.72629478"
                           y3="7.59398"
                           yFract="0.97787478"
                           z3="6.87584"
                           zFract="0.26463248"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56158"
                           xFract="0.45862371"
                           y3="2.00596"
                           yFract="0.25830694"
                           z3="9.64621"
                           zFract="0.37125653"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81248"
                           xFract="0.49093204"
                           y3="5.64601"
                           yFract="0.72703521"
                           z3="9.75936"
                           zFract="0.37561137"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62659"
                           xFract="0.98207397"
                           y3="2.16488"
                           yFract="0.27877102"
                           z3="9.83156"
                           zFract="0.37839015"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09536"
                           xFract="0.01227948"
                           y3="5.86816"
                           yFract="0.7556414"
                           z3="9.81394"
                           zFract="0.37771201"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87328"
                           xFract="0.24122177"
                           y3="1.9847"
                           yFract="0.25556929"
                           z3="5.55297"
                           zFract="0.2137188"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.76982"
                           xFract="0.22789925"
                           y3="5.74411"
                           yFract="0.73966752"
                           z3="5.39662"
                           zFract="0.20770131"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87362"
                           xFract="0.75634448"
                           y3="1.68999"
                           yFract="0.21761956"
                           z3="5.43656"
                           zFract="0.20923849"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74936"
                           xFract="0.74034356"
                           y3="5.58575"
                           yFract="0.71927554"
                           z3="5.46555"
                           zFract="0.21035424"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8304"
                           xFract="0.49323959"
                           y3="3.73769"
                           yFract="0.48130135"
                           z3="5.46199"
                           zFract="0.21021722"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77406"
                           xFract="0.4859847"
                           y3="7.7223"
                           yFract="0.99439852"
                           z3="5.5560"
                           zFract="0.21383541"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55037"
                           xFract="0.97225914"
                           y3="3.80264"
                           yFract="0.48966494"
                           z3="5.36687"
                           zFract="0.20655631"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73205"
                           xFract="0.99565402"
                           y3="7.5705"
                           yFract="0.97485127"
                           z3="5.49338"
                           zFract="0.21142534"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01635"
                           xFract="0.25964485"
                           y3="2.04814"
                           yFract="0.26373844"
                           z3="8.15865"
                           zFract="0.31400437"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72325"
                           xFract="0.22190244"
                           y3="5.66802"
                           yFract="0.72986943"
                           z3="8.3166"
                           zFract="0.32008344"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63846"
                           xFract="0.72606299"
                           y3="1.91132"
                           yFract="0.24612017"
                           z3="8.29949"
                           zFract="0.31942492"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81558"
                           xFract="0.74887069"
                           y3="6.51271"
                           yFract="0.83863993"
                           z3="10.04965"
                           zFract="0.38678385"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9715"
                           xFract="0.511409"
                           y3="4.01953"
                           yFract="0.51759381"
                           z3="8.30903"
                           zFract="0.31979209"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66248"
                           xFract="0.47161658"
                           y3="7.60123"
                           yFract="0.97880836"
                           z3="8.38069"
                           zFract="0.32255009"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43169"
                           xFract="0.95697674"
                           y3="4.06782"
                           yFract="0.5238121"
                           z3="8.19286"
                           zFract="0.31532102"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19274"
                           xFract="0.02481908"
                           y3="7.62992"
                           yFract="0.98250277"
                           z3="8.33112"
                           zFract="0.32064228"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90361"
                           xFract="0.24512735"
                           y3="2.01543"
                           yFract="0.25952638"
                           z3="11.06596"
                           zFract="0.42589887"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91907"
                           xFract="0.24711813"
                           y3="5.8423"
                           yFract="0.75231142"
                           z3="11.16258"
                           zFract="0.42961751"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.64128"
                           xFract="0.46888666"
                           y3="4.00991"
                           yFract="0.51635504"
                           z3="11.19964"
                           zFract="0.43104385"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65545"
                           xFract="0.98579026"
                           y3="3.93166"
                           yFract="0.50627881"
                           z3="11.22162"
                           zFract="0.4318898"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.78731"
                           xFract="0.23015143"
                           y3="4.01611"
                           yFract="0.51715342"
                           z3="11.66831"
                           zFract="0.44908169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76191"
                           xFract="0.22688068"
                           y3="3.96484"
                           yFract="0.51055139"
                           z3="6.86625"
                           zFract="0.26426339"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88838"
                           xFract="0.24316619"
                           y3="7.69339"
                           yFract="0.99067578"
                           z3="6.94647"
                           zFract="0.26735084"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75535"
                           xFract="0.74111489"
                           y3="3.59048"
                           yFract="0.46234515"
                           z3="6.78962"
                           zFract="0.26131411"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.6410"
                           xFract="0.72639007"
                           y3="7.59423"
                           yFract="0.97790698"
                           z3="6.86815"
                           zFract="0.26433652"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56152"
                           xFract="0.45861598"
                           y3="2.00417"
                           yFract="0.25807644"
                           z3="9.64664"
                           zFract="0.37127308"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81131"
                           xFract="0.49078137"
                           y3="5.64497"
                           yFract="0.72690129"
                           z3="9.76018"
                           zFract="0.37564293"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.62783"
                           xFract="0.98223364"
                           y3="2.16858"
                           yFract="0.27924747"
                           z3="9.83314"
                           zFract="0.37845096"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09585"
                           xFract="0.01234258"
                           y3="5.86897"
                           yFract="0.75574571"
                           z3="9.81584"
                           zFract="0.37778513"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86883"
                           xFract="0.24064874"
                           y3="1.99064"
                           yFract="0.25633418"
                           z3="5.55381"
                           zFract="0.21375113"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.76927"
                           xFract="0.22782843"
                           y3="5.74913"
                           yFract="0.74031394"
                           z3="5.39699"
                           zFract="0.20771555"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87281"
                           xFract="0.75624018"
                           y3="1.68917"
                           yFract="0.21751397"
                           z3="5.43809"
                           zFract="0.20929738"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74879"
                           xFract="0.74027016"
                           y3="5.5764"
                           yFract="0.71807154"
                           z3="5.4642"
                           zFract="0.21030228"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83809"
                           xFract="0.49422983"
                           y3="3.74055"
                           yFract="0.48166963"
                           z3="5.46046"
                           zFract="0.21015834"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76811"
                           xFract="0.48521852"
                           y3="7.72164"
                           yFract="0.99431353"
                           z3="5.56036"
                           zFract="0.21400322"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54815"
                           xFract="0.97197327"
                           y3="3.80082"
                           yFract="0.48943058"
                           z3="5.35699"
                           zFract="0.20617606"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72325"
                           xFract="0.99452085"
                           y3="7.57091"
                           yFract="0.97490407"
                           z3="5.50539"
                           zFract="0.21188757"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01618"
                           xFract="0.25962296"
                           y3="2.04281"
                           yFract="0.2630521"
                           z3="8.14487"
                           zFract="0.31347402"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7241"
                           xFract="0.2220119"
                           y3="5.65998"
                           yFract="0.72883412"
                           z3="8.31779"
                           zFract="0.32012924"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63384"
                           xFract="0.72546808"
                           y3="1.9080"
                           yFract="0.24569265"
                           z3="8.29153"
                           zFract="0.31911856"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81976"
                           xFract="0.74940895"
                           y3="6.51779"
                           yFract="0.83929408"
                           z3="10.04934"
                           zFract="0.38677192"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98281"
                           xFract="0.51286538"
                           y3="4.01843"
                           yFract="0.51745216"
                           z3="8.31307"
                           zFract="0.31994758"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65946"
                           xFract="0.47122769"
                           y3="7.61116"
                           yFract="0.98008705"
                           z3="8.38714"
                           zFract="0.32279833"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4319"
                           xFract="0.95700379"
                           y3="4.07458"
                           yFract="0.52468258"
                           z3="8.19356"
                           zFract="0.31534796"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18789"
                           xFract="0.02419455"
                           y3="7.63679"
                           yFract="0.98338742"
                           z3="8.34055"
                           zFract="0.32100521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89858"
                           xFract="0.24447964"
                           y3="2.02729"
                           yFract="0.26105359"
                           z3="11.05921"
                           zFract="0.42563908"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90939"
                           xFract="0.24587164"
                           y3="5.84782"
                           yFract="0.75302223"
                           z3="11.16088"
                           zFract="0.42955208"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.63529"
                           xFract="0.46811533"
                           y3="4.01348"
                           yFract="0.51681475"
                           z3="11.19547"
                           zFract="0.43088336"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65177"
                           xFract="0.98531639"
                           y3="3.93162"
                           yFract="0.50627366"
                           z3="11.21394"
                           zFract="0.43159422"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.79055"
                           xFract="0.23056865"
                           y3="4.01622"
                           yFract="0.51716758"
                           z3="11.66941"
                           zFract="0.44912403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8;s6s8s10s11;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76168"
                           xFract="0.22685106"
                           y3="3.96748"
                           yFract="0.51089134"
                           z3="6.86627"
                           zFract="0.26426416"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89006"
                           xFract="0.24338252"
                           y3="7.69256"
                           yFract="0.9905689"
                           z3="6.94735"
                           zFract="0.26738471"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75688"
                           xFract="0.74131191"
                           y3="3.5867"
                           yFract="0.4618584"
                           z3="6.78908"
                           zFract="0.26129333"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64187"
                           xFract="0.7265021"
                           y3="7.59453"
                           yFract="0.97794561"
                           z3="6.86041"
                           zFract="0.26403863"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56145"
                           xFract="0.45860697"
                           y3="2.00241"
                           yFract="0.2578498"
                           z3="9.64706"
                           zFract="0.37128925"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.81004"
                           xFract="0.49061784"
                           y3="5.64398"
                           yFract="0.7267738"
                           z3="9.76109"
                           zFract="0.37567795"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6291"
                           xFract="0.98239718"
                           y3="2.17231"
                           yFract="0.27972778"
                           z3="9.83469"
                           zFract="0.37851062"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09635"
                           xFract="0.01240696"
                           y3="5.86973"
                           yFract="0.75584357"
                           z3="9.81779"
                           zFract="0.37786018"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8641"
                           xFract="0.24003966"
                           y3="1.99647"
                           yFract="0.25708491"
                           z3="5.55453"
                           zFract="0.21377884"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.76961"
                           xFract="0.22787221"
                           y3="5.75387"
                           yFract="0.74092431"
                           z3="5.39823"
                           zFract="0.20776327"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87139"
                           xFract="0.75605733"
                           y3="1.68883"
                           yFract="0.21747019"
                           z3="5.44001"
                           zFract="0.20937127"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74776"
                           xFract="0.74013753"
                           y3="5.56744"
                           yFract="0.71691777"
                           z3="5.46343"
                           zFract="0.21027264"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84567"
                           xFract="0.4952059"
                           y3="3.74367"
                           yFract="0.48207139"
                           z3="5.45929"
                           zFract="0.21011331"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76181"
                           xFract="0.48440727"
                           y3="7.72077"
                           yFract="0.9942015"
                           z3="5.56446"
                           zFract="0.21416102"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54656"
                           xFract="0.97176852"
                           y3="3.79884"
                           yFract="0.48917562"
                           z3="5.34778"
                           zFract="0.20582159"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7145"
                           xFract="0.99339411"
                           y3="7.57175"
                           yFract="0.97501223"
                           z3="5.51767"
                           zFract="0.21236019"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01569"
                           xFract="0.25955987"
                           y3="2.03766"
                           yFract="0.26238894"
                           z3="8.13162"
                           zFract="0.31296406"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72591"
                           xFract="0.22224497"
                           y3="5.65164"
                           yFract="0.72776018"
                           z3="8.31885"
                           zFract="0.32017004"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62903"
                           xFract="0.7248487"
                           y3="1.90441"
                           yFract="0.24523037"
                           z3="8.28416"
                           zFract="0.31883491"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82373"
                           xFract="0.74992016"
                           y3="6.5229"
                           yFract="0.8399521"
                           z3="10.04892"
                           zFract="0.38675575"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9941"
                           xFract="0.51431919"
                           y3="4.01722"
                           yFract="0.51729635"
                           z3="8.31714"
                           zFract="0.32010422"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65646"
                           xFract="0.47084138"
                           y3="7.62128"
                           yFract="0.9813902"
                           z3="8.39427"
                           zFract="0.32307275"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4324"
                           xFract="0.95706817"
                           y3="4.08127"
                           yFract="0.52554405"
                           z3="8.1948"
                           zFract="0.31539569"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18242"
                           xFract="0.02349017"
                           y3="7.64418"
                           yFract="0.98433902"
                           z3="8.35068"
                           zFract="0.32139509"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89368"
                           xFract="0.24384867"
                           y3="2.03893"
                           yFract="0.26255247"
                           z3="11.05196"
                           zFract="0.42536005"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89952"
                           xFract="0.24460069"
                           y3="5.8541"
                           yFract="0.7538309"
                           z3="11.15871"
                           zFract="0.42946857"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.6299"
                           xFract="0.46742126"
                           y3="4.01646"
                           yFract="0.51719849"
                           z3="11.19077"
                           zFract="0.43070247"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.64798"
                           xFract="0.98482835"
                           y3="3.93176"
                           yFract="0.50629169"
                           z3="11.20586"
                           zFract="0.43128324"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.79382"
                           xFract="0.23098972"
                           y3="4.01623"
                           yFract="0.51716887"
                           z3="11.67038"
                           zFract="0.44916136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76146"
                           xFract="0.22682274"
                           y3="3.97007"
                           yFract="0.51122486"
                           z3="6.86621"
                           zFract="0.26426185"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89166"
                           xFract="0.24358855"
                           y3="7.69176"
                           yFract="0.99046589"
                           z3="6.94818"
                           zFract="0.26741666"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7584"
                           xFract="0.74150764"
                           y3="3.58289"
                           yFract="0.46136779"
                           z3="6.78846"
                           zFract="0.26126946"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64286"
                           xFract="0.72662958"
                           y3="7.59488"
                           yFract="0.97799068"
                           z3="6.85266"
                           zFract="0.26374035"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.5614"
                           xFract="0.45860053"
                           y3="2.00067"
                           yFract="0.25762574"
                           z3="9.64746"
                           zFract="0.37130464"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80868"
                           xFract="0.49044271"
                           y3="5.64303"
                           yFract="0.72665147"
                           z3="9.7621"
                           zFract="0.37571683"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63039"
                           xFract="0.98256329"
                           y3="2.17606"
                           yFract="0.28021067"
                           z3="9.83618"
                           zFract="0.37856796"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09685"
                           xFract="0.01247135"
                           y3="5.87047"
                           yFract="0.75593886"
                           z3="9.81979"
                           zFract="0.37793716"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85911"
                           xFract="0.2393971"
                           y3="2.00215"
                           yFract="0.25781632"
                           z3="5.5551"
                           zFract="0.21380077"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77084"
                           xFract="0.2280306"
                           y3="5.75832"
                           yFract="0.74149733"
                           z3="5.40032"
                           zFract="0.20784371"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86935"
                           xFract="0.75579464"
                           y3="1.68896"
                           yFract="0.21748693"
                           z3="5.44229"
                           zFract="0.20945902"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7463"
                           xFract="0.73994952"
                           y3="5.55893"
                           yFract="0.71582194"
                           z3="5.46324"
                           zFract="0.21026533"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85308"
                           xFract="0.49616009"
                           y3="3.74703"
                           yFract="0.48250406"
                           z3="5.45847"
                           zFract="0.21008175"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75519"
                           xFract="0.48355482"
                           y3="7.7197"
                           yFract="0.99406372"
                           z3="5.56826"
                           zFract="0.21430727"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54562"
                           xFract="0.97164748"
                           y3="3.79671"
                           yFract="0.48890134"
                           z3="5.33929"
                           zFract="0.20549483"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70588"
                           xFract="0.99228412"
                           y3="7.57298"
                           yFract="0.97517062"
                           z3="5.53014"
                           zFract="0.21284013"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01494"
                           xFract="0.25946329"
                           y3="2.03276"
                           yFract="0.26175796"
                           z3="8.1190"
                           zFract="0.31247835"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72871"
                           xFract="0.22260553"
                           y3="5.64307"
                           yFract="0.72665662"
                           z3="8.31978"
                           zFract="0.32020583"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62407"
                           xFract="0.72421"
                           y3="1.90057"
                           yFract="0.24473589"
                           z3="8.27742"
                           zFract="0.31857551"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82741"
                           xFract="0.75039404"
                           y3="6.52801"
                           yFract="0.84061011"
                           z3="10.04841"
                           zFract="0.38673612"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00529"
                           xFract="0.51576013"
                           y3="4.01593"
                           yFract="0.51713024"
                           z3="8.32123"
                           zFract="0.32026164"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65351"
                           xFract="0.47046151"
                           y3="7.63153"
                           yFract="0.98271009"
                           z3="8.40206"
                           zFract="0.32337256"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43316"
                           xFract="0.95716604"
                           y3="4.08786"
                           yFract="0.52639264"
                           z3="8.19652"
                           zFract="0.31546189"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17641"
                           xFract="0.02271627"
                           y3="7.65206"
                           yFract="0.98535373"
                           z3="8.36144"
                           zFract="0.32180921"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.88897"
                           xFract="0.24324216"
                           y3="2.05033"
                           yFract="0.26402045"
                           z3="11.04426"
                           zFract="0.4250637"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88954"
                           xFract="0.24331556"
                           y3="5.8611"
                           yFract="0.75473229"
                           z3="11.15612"
                           zFract="0.42936889"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.62517"
                           xFract="0.46681218"
                           y3="4.01882"
                           yFract="0.51750238"
                           z3="11.18561"
                           zFract="0.43050388"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.64413"
                           xFract="0.98433259"
                           y3="3.93211"
                           yFract="0.50633676"
                           z3="11.19744"
                           zFract="0.43095918"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.79708"
                           xFract="0.23140951"
                           y3="4.01614"
                           yFract="0.51715728"
                           z3="11.67121"
                           zFract="0.44919331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76126"
                           xFract="0.22679698"
                           y3="3.97259"
                           yFract="0.51154936"
                           z3="6.86606"
                           zFract="0.26425608"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89319"
                           xFract="0.24378557"
                           y3="7.69097"
                           yFract="0.99036416"
                           z3="6.94896"
                           zFract="0.26744668"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7599"
                           xFract="0.74170079"
                           y3="3.57907"
                           yFract="0.46087589"
                           z3="6.78778"
                           zFract="0.26124329"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64396"
                           xFract="0.72677123"
                           y3="7.59528"
                           yFract="0.97804218"
                           z3="6.84491"
                           zFract="0.26344207"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56135"
                           xFract="0.45859409"
                           y3="1.99897"
                           yFract="0.25740684"
                           z3="9.64782"
                           zFract="0.3713185"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80726"
                           xFract="0.49025986"
                           y3="5.64213"
                           yFract="0.72653558"
                           z3="9.76319"
                           zFract="0.37575878"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63171"
                           xFract="0.98273327"
                           y3="2.17981"
                           yFract="0.28069355"
                           z3="9.83761"
                           zFract="0.378623"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09734"
                           xFract="0.01253445"
                           y3="5.87116"
                           yFract="0.75602771"
                           z3="9.82183"
                           zFract="0.37801567"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8539"
                           xFract="0.23872621"
                           y3="2.00766"
                           yFract="0.25852584"
                           z3="5.55549"
                           zFract="0.21381578"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77293"
                           xFract="0.22829972"
                           y3="5.76245"
                           yFract="0.74202915"
                           z3="5.40325"
                           zFract="0.20795648"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8667"
                           xFract="0.7554534"
                           y3="1.68957"
                           yFract="0.21756548"
                           z3="5.44486"
                           zFract="0.20955793"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74442"
                           xFract="0.73970744"
                           y3="5.55093"
                           yFract="0.71479178"
                           z3="5.46361"
                           zFract="0.21027957"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86026"
                           xFract="0.49708465"
                           y3="3.75059"
                           yFract="0.48296248"
                           z3="5.45801"
                           zFract="0.21006404"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7483"
                           xFract="0.48266759"
                           y3="7.71841"
                           yFract="0.9938976"
                           z3="5.57172"
                           zFract="0.21444043"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54537"
                           xFract="0.97161529"
                           y3="3.79447"
                           yFract="0.48861289"
                           z3="5.33158"
                           zFract="0.20519809"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69743"
                           xFract="0.99119601"
                           y3="7.57457"
                           yFract="0.97537536"
                           z3="5.54273"
                           zFract="0.21332469"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01398"
                           xFract="0.25933967"
                           y3="2.02815"
                           yFract="0.26116434"
                           z3="8.10714"
                           zFract="0.31202189"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7325"
                           xFract="0.22309356"
                           y3="5.63437"
                           yFract="0.72553633"
                           z3="8.32058"
                           zFract="0.32023662"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61897"
                           xFract="0.72355327"
                           y3="1.8965"
                           yFract="0.2442118"
                           z3="8.27135"
                           zFract="0.31834189"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83073"
                           xFract="0.75082155"
                           y3="6.5331"
                           yFract="0.84126555"
                           z3="10.04781"
                           zFract="0.38671303"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01635"
                           xFract="0.51718432"
                           y3="4.01457"
                           yFract="0.51695511"
                           z3="8.32536"
                           zFract="0.32042059"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6506"
                           xFract="0.47008679"
                           y3="7.64186"
                           yFract="0.98404028"
                           z3="8.4105"
                           zFract="0.3236974"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43417"
                           xFract="0.95729609"
                           y3="4.0943"
                           yFract="0.52722192"
                           z3="8.1987"
                           zFract="0.31554579"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16996"
                           xFract="0.0218857"
                           y3="7.66035"
                           yFract="0.98642123"
                           z3="8.37277"
                           zFract="0.32224527"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8845"
                           xFract="0.24266656"
                           y3="2.06143"
                           yFract="0.26544979"
                           z3="11.03616"
                           zFract="0.42475195"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87956"
                           xFract="0.24203044"
                           y3="5.86875"
                           yFract="0.75571738"
                           z3="11.15314"
                           zFract="0.42925419"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.62114"
                           xFract="0.46629323"
                           y3="4.02054"
                           yFract="0.51772387"
                           z3="11.18001"
                           zFract="0.43028835"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.64025"
                           xFract="0.98383296"
                           y3="3.93268"
                           yFract="0.50641016"
                           z3="11.18876"
                           zFract="0.43062511"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.80031"
                           xFract="0.23182544"
                           y3="4.01596"
                           yFract="0.5171341"
                           z3="11.67189"
                           zFract="0.44921948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76108"
                           xFract="0.2267738"
                           y3="3.97503"
                           yFract="0.51186356"
                           z3="6.86582"
                           zFract="0.26424684"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89463"
                           xFract="0.243971"
                           y3="7.69022"
                           yFract="0.99026758"
                           z3="6.94969"
                           zFract="0.26747477"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76139"
                           xFract="0.74189266"
                           y3="3.57525"
                           yFract="0.46038399"
                           z3="6.78704"
                           zFract="0.26121481"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64518"
                           xFract="0.72692833"
                           y3="7.59572"
                           yFract="0.97809884"
                           z3="6.8372"
                           zFract="0.26314534"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56131"
                           xFract="0.45858894"
                           y3="1.9973"
                           yFract="0.25719179"
                           z3="9.64814"
                           zFract="0.37133081"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80576"
                           xFract="0.4900667"
                           y3="5.6413"
                           yFract="0.7264287"
                           z3="9.76436"
                           zFract="0.37580381"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63304"
                           xFract="0.98290453"
                           y3="2.18357"
                           yFract="0.28117773"
                           z3="9.83898"
                           zFract="0.37867573"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09781"
                           xFract="0.01259497"
                           y3="5.87183"
                           yFract="0.75611399"
                           z3="9.8239"
                           zFract="0.37809534"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84851"
                           xFract="0.23803214"
                           y3="2.01297"
                           yFract="0.25920961"
                           z3="5.55567"
                           zFract="0.21382271"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77586"
                           xFract="0.22867702"
                           y3="5.76627"
                           yFract="0.74252105"
                           z3="5.40699"
                           zFract="0.20810042"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86345"
                           xFract="0.7550349"
                           y3="1.69062"
                           yFract="0.21770069"
                           z3="5.44768"
                           zFract="0.20966647"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74214"
                           xFract="0.73941384"
                           y3="5.5435"
                           yFract="0.71383502"
                           z3="5.46452"
                           zFract="0.2103146"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86712"
                           xFract="0.49796801"
                           y3="3.75432"
                           yFract="0.48344279"
                           z3="5.4579"
                           zFract="0.21005981"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74116"
                           xFract="0.48174818"
                           y3="7.71695"
                           yFract="0.9937096"
                           z3="5.57481"
                           zFract="0.21455936"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54579"
                           xFract="0.97166937"
                           y3="3.79214"
                           yFract="0.48831286"
                           z3="5.32469"
                           zFract="0.20493292"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68919"
                           xFract="0.99013495"
                           y3="7.57647"
                           yFract="0.97562003"
                           z3="5.55533"
                           zFract="0.21380963"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01286"
                           xFract="0.25919545"
                           y3="2.02387"
                           yFract="0.2606132"
                           z3="8.09614"
                           zFract="0.31159853"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73728"
                           xFract="0.22370908"
                           y3="5.62562"
                           yFract="0.72440959"
                           z3="8.32125"
                           zFract="0.32026241"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61374"
                           xFract="0.72287981"
                           y3="1.89221"
                           yFract="0.24365938"
                           z3="8.26597"
                           zFract="0.31813483"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83363"
                           xFract="0.75119498"
                           y3="6.53812"
                           yFract="0.84191197"
                           z3="10.04716"
                           zFract="0.38668801"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0272"
                           xFract="0.51858147"
                           y3="4.01315"
                           yFract="0.51677226"
                           z3="8.32955"
                           zFract="0.32058185"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64774"
                           xFract="0.46971851"
                           y3="7.65222"
                           yFract="0.98537433"
                           z3="8.41958"
                           zFract="0.32404686"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4354"
                           xFract="0.95745448"
                           y3="4.10054"
                           yFract="0.52802544"
                           z3="8.20128"
                           zFract="0.31564509"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16317"
                           xFract="0.02101136"
                           y3="7.66899"
                           yFract="0.9875338"
                           z3="8.38459"
                           zFract="0.32270019"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.88029"
                           xFract="0.24212444"
                           y3="2.07219"
                           yFract="0.26683536"
                           z3="11.02769"
                           zFract="0.42442596"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86965"
                           xFract="0.24075433"
                           y3="5.87699"
                           yFract="0.75677844"
                           z3="11.14982"
                           zFract="0.42912642"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61785"
                           xFract="0.46586958"
                           y3="4.02161"
                           yFract="0.51786165"
                           z3="11.17403"
                           zFract="0.43005819"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.63636"
                           xFract="0.98333205"
                           y3="3.93352"
                           yFract="0.50651832"
                           z3="11.17993"
                           zFract="0.43028527"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.80349"
                           xFract="0.23223493"
                           y3="4.0157"
                           yFract="0.51710062"
                           z3="11.67243"
                           zFract="0.44924026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76091"
                           xFract="0.22675191"
                           y3="3.97738"
                           yFract="0.51216616"
                           z3="6.86549"
                           zFract="0.26423414"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89597"
                           xFract="0.24414355"
                           y3="7.6895"
                           yFract="0.99017487"
                           z3="6.95038"
                           zFract="0.26750133"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76285"
                           xFract="0.74208066"
                           y3="3.57144"
                           yFract="0.45989338"
                           z3="6.78624"
                           zFract="0.26118402"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64651"
                           xFract="0.72709959"
                           y3="7.59619"
                           yFract="0.97815937"
                           z3="6.82954"
                           zFract="0.26285052"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56128"
                           xFract="0.45858508"
                           y3="1.99566"
                           yFract="0.25698061"
                           z3="9.64841"
                           zFract="0.37134121"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80421"
                           xFract="0.48986711"
                           y3="5.64055"
                           yFract="0.72633212"
                           z3="9.76561"
                           zFract="0.37585192"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63438"
                           xFract="0.98307708"
                           y3="2.1873"
                           yFract="0.28165804"
                           z3="9.84027"
                           zFract="0.37872538"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09826"
                           xFract="0.01265291"
                           y3="5.87246"
                           yFract="0.75619511"
                           z3="9.82599"
                           zFract="0.37817578"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84297"
                           xFract="0.23731876"
                           y3="2.01805"
                           yFract="0.25986376"
                           z3="5.55562"
                           zFract="0.21382079"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77958"
                           xFract="0.22915604"
                           y3="5.76978"
                           yFract="0.74297304"
                           z3="5.41151"
                           zFract="0.20827438"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85961"
                           xFract="0.75454042"
                           y3="1.69212"
                           yFract="0.21789384"
                           z3="5.4507"
                           zFract="0.2097827"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73949"
                           xFract="0.7390726"
                           y3="5.53669"
                           yFract="0.7129581"
                           z3="5.46595"
                           zFract="0.21036963"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87362"
                           xFract="0.49880502"
                           y3="3.75815"
                           yFract="0.48393598"
                           z3="5.4581"
                           zFract="0.21006751"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73384"
                           xFract="0.48080558"
                           y3="7.71531"
                           yFract="0.99349842"
                           z3="5.57748"
                           zFract="0.21466212"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54688"
                           xFract="0.97180973"
                           y3="3.78974"
                           yFract="0.48800381"
                           z3="5.31864"
                           zFract="0.20470007"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68122"
                           xFract="0.98910866"
                           y3="7.57864"
                           yFract="0.97589946"
                           z3="5.56787"
                           zFract="0.21429226"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01158"
                           xFract="0.25903062"
                           y3="2.01998"
                           yFract="0.26011229"
                           z3="8.08608"
                           zFract="0.31121135"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74305"
                           xFract="0.22445208"
                           y3="5.61691"
                           yFract="0.72328801"
                           z3="8.3218"
                           zFract="0.32028357"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60842"
                           xFract="0.72219475"
                           y3="1.88773"
                           yFract="0.24308249"
                           z3="8.2613"
                           zFract="0.31795509"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83604"
                           xFract="0.75150532"
                           y3="6.54303"
                           yFract="0.84254423"
                           z3="10.04648"
                           zFract="0.38666184"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03779"
                           xFract="0.51994514"
                           y3="4.0117"
                           yFract="0.51658554"
                           z3="8.33379"
                           zFract="0.32074504"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6449"
                           xFract="0.4693528"
                           y3="7.66252"
                           yFract="0.98670066"
                           z3="8.42927"
                           zFract="0.3244198"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43684"
                           xFract="0.95763991"
                           y3="4.10655"
                           yFract="0.52879935"
                           z3="8.2042"
                           zFract="0.31575747"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15614"
                           xFract="0.02010611"
                           y3="7.67793"
                           yFract="0.988685"
                           z3="8.39683"
                           zFract="0.32317128"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8764"
                           xFract="0.24162353"
                           y3="2.08254"
                           yFract="0.26816812"
                           z3="11.01893"
                           zFract="0.42408881"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8599"
                           xFract="0.23949883"
                           y3="5.88575"
                           yFract="0.75790646"
                           z3="11.14623"
                           zFract="0.42898825"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61532"
                           xFract="0.46554379"
                           y3="4.02201"
                           yFract="0.51791316"
                           z3="11.16772"
                           zFract="0.42981534"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6325"
                           xFract="0.98283499"
                           y3="3.93464"
                           yFract="0.50666255"
                           z3="11.17103"
                           zFract="0.42994273"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.80659"
                           xFract="0.23263411"
                           y3="4.01538"
                           yFract="0.51705941"
                           z3="11.67281"
                           zFract="0.44925489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76075"
                           xFract="0.22673131"
                           y3="3.97964"
                           yFract="0.51245718"
                           z3="6.86508"
                           zFract="0.26421836"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8972"
                           xFract="0.24430194"
                           y3="7.68881"
                           yFract="0.99008602"
                           z3="6.95104"
                           zFract="0.26752673"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76429"
                           xFract="0.74226609"
                           y3="3.56764"
                           yFract="0.45940405"
                           z3="6.78539"
                           zFract="0.26115131"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64794"
                           xFract="0.72728373"
                           y3="7.59671"
                           yFract="0.97822633"
                           z3="6.82197"
                           zFract="0.26255917"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56126"
                           xFract="0.4585825"
                           y3="1.99407"
                           yFract="0.25677586"
                           z3="9.6486"
                           zFract="0.37134852"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80261"
                           xFract="0.48966108"
                           y3="5.63986"
                           yFract="0.72624327"
                           z3="9.76692"
                           zFract="0.37590233"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63571"
                           xFract="0.98324835"
                           y3="2.19099"
                           yFract="0.2821332"
                           z3="9.84146"
                           zFract="0.37877118"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09867"
                           xFract="0.01270571"
                           y3="5.87306"
                           yFract="0.75627237"
                           z3="9.82809"
                           zFract="0.3782566"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83732"
                           xFract="0.23659121"
                           y3="2.02288"
                           yFract="0.26048572"
                           z3="5.55529"
                           zFract="0.21380809"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78404"
                           xFract="0.22973036"
                           y3="5.77295"
                           yFract="0.74338124"
                           z3="5.41675"
                           zFract="0.20847606"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85518"
                           xFract="0.75396997"
                           y3="1.69406"
                           yFract="0.21814366"
                           z3="5.45386"
                           zFract="0.20990432"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73649"
                           xFract="0.73868629"
                           y3="5.53058"
                           yFract="0.71217132"
                           z3="5.46786"
                           zFract="0.21044314"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8797"
                           xFract="0.49958794"
                           y3="3.76206"
                           yFract="0.48443947"
                           z3="5.45859"
                           zFract="0.21008637"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.72638"
                           xFract="0.47984496"
                           y3="7.71351"
                           yFract="0.99326663"
                           z3="5.57974"
                           zFract="0.2147491"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54864"
                           xFract="0.97203636"
                           y3="3.78731"
                           yFract="0.4876909"
                           z3="5.31348"
                           zFract="0.20450147"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67355"
                           xFract="0.98812099"
                           y3="7.58105"
                           yFract="0.97620979"
                           z3="5.58026"
                           zFract="0.21476911"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01016"
                           xFract="0.25884777"
                           y3="2.01653"
                           yFract="0.25966803"
                           z3="8.07699"
                           zFract="0.3108615"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74981"
                           xFract="0.22532257"
                           y3="5.60833"
                           yFract="0.72218316"
                           z3="8.32223"
                           zFract="0.32030012"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60301"
                           xFract="0.72149811"
                           y3="1.88308"
                           yFract="0.24248371"
                           z3="8.25735"
                           zFract="0.31780307"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83792"
                           xFract="0.75174741"
                           y3="6.54782"
                           yFract="0.84316104"
                           z3="10.04576"
                           zFract="0.38663413"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04807"
                           xFract="0.5212689"
                           y3="4.0102"
                           yFract="0.51639239"
                           z3="8.33809"
                           zFract="0.32091053"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64206"
                           xFract="0.4689871"
                           y3="7.67274"
                           yFract="0.98801669"
                           z3="8.43954"
                           zFract="0.32481507"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43845"
                           xFract="0.95784723"
                           y3="4.11227"
                           yFract="0.52953591"
                           z3="8.20741"
                           zFract="0.31588101"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14899"
                           xFract="0.0191854"
                           y3="7.68712"
                           yFract="0.9898684"
                           z3="8.40941"
                           zFract="0.32365545"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.87283"
                           xFract="0.24116382"
                           y3="2.09243"
                           yFract="0.26944165"
                           z3="11.00992"
                           zFract="0.42374204"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85039"
                           xFract="0.23827423"
                           y3="5.89496"
                           yFract="0.75909243"
                           z3="11.14242"
                           zFract="0.42884161"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61359"
                           xFract="0.46532102"
                           y3="4.02177"
                           yFract="0.51788225"
                           z3="11.16115"
                           zFract="0.42956248"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.62868"
                           xFract="0.98234309"
                           y3="3.93605"
                           yFract="0.50684411"
                           z3="11.16216"
                           zFract="0.42960135"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.8096"
                           xFract="0.23302171"
                           y3="4.01501"
                           yFract="0.51701177"
                           z3="11.67304"
                           zFract="0.44926374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76061"
                           xFract="0.22671328"
                           y3="3.9818"
                           yFract="0.51273533"
                           z3="6.86459"
                           zFract="0.2641995"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89831"
                           xFract="0.24444487"
                           y3="7.68817"
                           yFract="0.99000361"
                           z3="6.95168"
                           zFract="0.26755136"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7657"
                           xFract="0.74244766"
                           y3="3.56387"
                           yFract="0.45891859"
                           z3="6.7845"
                           zFract="0.26111706"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.64948"
                           xFract="0.72748204"
                           y3="7.59726"
                           yFract="0.97829715"
                           z3="6.8145"
                           zFract="0.26227167"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56126"
                           xFract="0.4585825"
                           y3="1.99251"
                           yFract="0.25657498"
                           z3="9.64873"
                           zFract="0.37135352"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80097"
                           xFract="0.4894499"
                           y3="5.63926"
                           yFract="0.72616601"
                           z3="9.76829"
                           zFract="0.37595506"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63703"
                           xFract="0.98341832"
                           y3="2.19464"
                           yFract="0.28260321"
                           z3="9.84256"
                           zFract="0.37881351"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09904"
                           xFract="0.01275335"
                           y3="5.87364"
                           yFract="0.75634706"
                           z3="9.8302"
                           zFract="0.37833781"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8316"
                           xFract="0.23585464"
                           y3="2.02743"
                           yFract="0.26107162"
                           z3="5.55466"
                           zFract="0.21378384"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78918"
                           xFract="0.23039223"
                           y3="5.7758"
                           yFract="0.74374823"
                           z3="5.42264"
                           zFract="0.20870275"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85022"
                           xFract="0.75333127"
                           y3="1.69639"
                           yFract="0.21844369"
                           z3="5.45708"
                           zFract="0.21002825"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73317"
                           xFract="0.73825878"
                           y3="5.52519"
                           yFract="0.71147725"
                           z3="5.4702"
                           zFract="0.2105332"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8853"
                           xFract="0.50030905"
                           y3="3.7660"
                           yFract="0.48494682"
                           z3="5.45935"
                           zFract="0.21011562"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71884"
                           xFract="0.47887404"
                           y3="7.71158"
                           yFract="0.99301811"
                           z3="5.58154"
                           zFract="0.21481838"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55106"
                           xFract="0.97234799"
                           y3="3.78488"
                           yFract="0.48737799"
                           z3="5.30919"
                           zFract="0.20433636"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66627"
                           xFract="0.98718355"
                           y3="7.58366"
                           yFract="0.97654588"
                           z3="5.5924"
                           zFract="0.21523635"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00862"
                           xFract="0.25864946"
                           y3="2.01355"
                           yFract="0.2592843"
                           z3="8.06891"
                           zFract="0.31055052"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75754"
                           xFract="0.22631796"
                           y3="5.59998"
                           yFract="0.72110793"
                           z3="8.32255"
                           zFract="0.32031244"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59754"
                           xFract="0.72079374"
                           y3="1.8783"
                           yFract="0.24186819"
                           z3="8.25411"
                           zFract="0.31767837"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83923"
                           xFract="0.75191609"
                           y3="6.55245"
                           yFract="0.84375724"
                           z3="10.04503"
                           zFract="0.38660604"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0580"
                           xFract="0.52254758"
                           y3="4.00868"
                           yFract="0.51619666"
                           z3="8.34243"
                           zFract="0.32107757"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6392"
                           xFract="0.46861882"
                           y3="7.68284"
                           yFract="0.98931726"
                           z3="8.45035"
                           zFract="0.32523112"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44019"
                           xFract="0.95807129"
                           y3="4.11767"
                           yFract="0.53023127"
                           z3="8.21089"
                           zFract="0.31601495"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14182"
                           xFract="0.01826212"
                           y3="7.6965"
                           yFract="0.99107626"
                           z3="8.42224"
                           zFract="0.32414924"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8696"
                           xFract="0.24074789"
                           y3="2.10184"
                           yFract="0.27065338"
                           z3="11.00074"
                           zFract="0.42338873"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8412"
                           xFract="0.23709083"
                           y3="5.90451"
                           yFract="0.76032218"
                           z3="11.13846"
                           zFract="0.4286892"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61265"
                           xFract="0.46519998"
                           y3="4.02089"
                           yFract="0.51776894"
                           z3="11.15436"
                           zFract="0.42930115"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.62494"
                           xFract="0.9818615"
                           y3="3.93777"
                           yFract="0.5070656"
                           z3="11.1534"
                           zFract="0.4292642"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.81249"
                           xFract="0.23339386"
                           y3="4.01461"
                           yFract="0.51696026"
                           z3="11.67311"
                           zFract="0.44926643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76049"
                           xFract="0.22669783"
                           y3="3.98383"
                           yFract="0.51299673"
                           z3="6.86402"
                           zFract="0.26417756"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8993"
                           xFract="0.24457236"
                           y3="7.68757"
                           yFract="0.98992634"
                           z3="6.9523"
                           zFract="0.26757522"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76708"
                           xFract="0.74262536"
                           y3="3.56014"
                           yFract="0.45843828"
                           z3="6.78359"
                           zFract="0.26108203"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.65111"
                           xFract="0.72769193"
                           y3="7.59784"
                           yFract="0.97837184"
                           z3="6.80717"
                           zFract="0.26198956"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56127"
                           xFract="0.45858379"
                           y3="1.99099"
                           yFract="0.25637925"
                           z3="9.64877"
                           zFract="0.37135506"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79931"
                           xFract="0.48923614"
                           y3="5.63876"
                           yFract="0.72610163"
                           z3="9.76972"
                           zFract="0.3760101"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.63833"
                           xFract="0.98358572"
                           y3="2.19823"
                           yFract="0.28306549"
                           z3="9.84356"
                           zFract="0.378852"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09936"
                           xFract="0.01279456"
                           y3="5.8742"
                           yFract="0.75641917"
                           z3="9.8323"
                           zFract="0.37841863"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82583"
                           xFract="0.23511164"
                           y3="2.03168"
                           yFract="0.26161889"
                           z3="5.5537"
                           zFract="0.21374689"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79493"
                           xFract="0.23113266"
                           y3="5.77832"
                           yFract="0.74407273"
                           z3="5.42913"
                           zFract="0.20895253"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84475"
                           xFract="0.7526269"
                           y3="1.69911"
                           yFract="0.21879394"
                           z3="5.46028"
                           zFract="0.21015141"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72959"
                           xFract="0.73779778"
                           y3="5.52054"
                           yFract="0.71087847"
                           z3="5.47295"
                           zFract="0.21063904"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89038"
                           xFract="0.5009632"
                           y3="3.76993"
                           yFract="0.48545288"
                           z3="5.46034"
                           zFract="0.21015372"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71125"
                           xFract="0.47789668"
                           y3="7.70954"
                           yFract="0.99275541"
                           z3="5.58287"
                           zFract="0.21486957"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55411"
                           xFract="0.97274074"
                           y3="3.78249"
                           yFract="0.48707023"
                           z3="5.30579"
                           zFract="0.20420551"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65942"
                           xFract="0.98630148"
                           y3="7.58641"
                           yFract="0.9769"
                           z3="5.60421"
                           zFract="0.21569089"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00699"
                           xFract="0.25843957"
                           y3="2.01106"
                           yFract="0.25896366"
                           z3="8.06185"
                           zFract="0.3102788"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76618"
                           xFract="0.22743053"
                           y3="5.59191"
                           yFract="0.72006876"
                           z3="8.32278"
                           zFract="0.32032129"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59206"
                           xFract="0.72008808"
                           y3="1.87341"
                           yFract="0.24123851"
                           z3="8.25156"
                           zFract="0.31758023"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8399"
                           xFract="0.75200237"
                           y3="6.5569"
                           yFract="0.84433027"
                           z3="10.0443"
                           zFract="0.38657794"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06756"
                           xFract="0.52377862"
                           y3="4.00715"
                           yFract="0.51599964"
                           z3="8.3468"
                           zFract="0.32124576"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63632"
                           xFract="0.46824796"
                           y3="7.69275"
                           yFract="0.99059337"
                           z3="8.46163"
                           zFract="0.32566525"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44203"
                           xFract="0.95830822"
                           y3="4.12269"
                           yFract="0.53087769"
                           z3="8.21456"
                           zFract="0.3161562"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13468"
                           xFract="0.01734271"
                           y3="7.70603"
                           yFract="0.99230343"
                           z3="8.43525"
                           zFract="0.32464996"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.86673"
                           xFract="0.24037833"
                           y3="2.11074"
                           yFract="0.27179943"
                           z3="10.99144"
                           zFract="0.4230308"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83242"
                           xFract="0.23596024"
                           y3="5.91437"
                           yFract="0.76159185"
                           z3="11.13441"
                           zFract="0.42853333"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61252"
                           xFract="0.46518324"
                           y3="4.01937"
                           yFract="0.51757321"
                           z3="11.14742"
                           zFract="0.42903405"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.62132"
                           xFract="0.98139535"
                           y3="3.93984"
                           yFract="0.50733215"
                           z3="11.14483"
                           zFract="0.42893436"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.81525"
                           xFract="0.23374926"
                           y3="4.01418"
                           yFract="0.51690489"
                           z3="11.67301"
                           zFract="0.44926258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s12s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76038"
                           xFract="0.22668366"
                           y3="3.98575"
                           yFract="0.51324397"
                           z3="6.86337"
                           zFract="0.26415255"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90016"
                           xFract="0.2446831"
                           y3="7.68702"
                           yFract="0.98985552"
                           z3="6.95292"
                           zFract="0.26759909"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76844"
                           xFract="0.74280048"
                           y3="3.55645"
                           yFract="0.45796312"
                           z3="6.78265"
                           zFract="0.26104585"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.65282"
                           xFract="0.72791213"
                           y3="7.59845"
                           yFract="0.97845039"
                           z3="6.79999"
                           zFract="0.26171322"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56131"
                           xFract="0.45858894"
                           y3="1.98951"
                           yFract="0.25618867"
                           z3="9.64872"
                           zFract="0.37135314"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79762"
                           xFract="0.48901852"
                           y3="5.63834"
                           yFract="0.72604754"
                           z3="9.77119"
                           zFract="0.37606668"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6396"
                           xFract="0.98374926"
                           y3="2.20175"
                           yFract="0.28351876"
                           z3="9.84444"
                           zFract="0.37888587"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09962"
                           xFract="0.01282804"
                           y3="5.87474"
                           yFract="0.75648871"
                           z3="9.83438"
                           zFract="0.37849869"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82005"
                           xFract="0.23436735"
                           y3="2.03562"
                           yFract="0.26212625"
                           z3="5.55236"
                           zFract="0.21369532"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80122"
                           xFract="0.23194262"
                           y3="5.78053"
                           yFract="0.74435731"
                           z3="5.43612"
                           zFract="0.20922156"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.83879"
                           xFract="0.75185943"
                           y3="1.70217"
                           yFract="0.21918798"
                           z3="5.46339"
                           zFract="0.2102711"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7258"
                           xFract="0.73730974"
                           y3="5.51668"
                           yFract="0.71038142"
                           z3="5.47606"
                           zFract="0.21075874"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89491"
                           xFract="0.50154652"
                           y3="3.77381"
                           yFract="0.48595251"
                           z3="5.46154"
                           zFract="0.2101999"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70366"
                           xFract="0.47691931"
                           y3="7.70741"
                           yFract="0.99248114"
                           z3="5.58372"
                           zFract="0.21490228"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55775"
                           xFract="0.97320946"
                           y3="3.78018"
                           yFract="0.48677277"
                           z3="5.30329"
                           zFract="0.20410929"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65307"
                           xFract="0.98548379"
                           y3="7.58927"
                           yFract="0.97726828"
                           z3="5.61564"
                           zFract="0.2161308"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0053"
                           xFract="0.25822195"
                           y3="2.00908"
                           yFract="0.2587087"
                           z3="8.05585"
                           zFract="0.31004788"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7757"
                           xFract="0.22865642"
                           y3="5.58424"
                           yFract="0.7190811"
                           z3="8.32294"
                           zFract="0.32032745"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58657"
                           xFract="0.71938113"
                           y3="1.86846"
                           yFract="0.2406011"
                           z3="8.24969"
                           zFract="0.31750826"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83992"
                           xFract="0.75200494"
                           y3="6.56116"
                           yFract="0.84487883"
                           z3="10.04357"
                           zFract="0.38654984"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07673"
                           xFract="0.52495944"
                           y3="4.00563"
                           yFract="0.51580391"
                           z3="8.35119"
                           zFract="0.32141472"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63339"
                           xFract="0.46787066"
                           y3="7.70243"
                           yFract="0.99183986"
                           z3="8.47335"
                           zFract="0.32611632"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44394"
                           xFract="0.95855417"
                           y3="4.12733"
                           yFract="0.53147519"
                           z3="8.21838"
                           zFract="0.31630322"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12765"
                           xFract="0.01643746"
                           y3="7.71563"
                           yFract="0.99353962"
                           z3="8.44836"
                           zFract="0.32515453"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.86421"
                           xFract="0.24005383"
                           y3="2.11911"
                           yFract="0.27287723"
                           z3="10.98209"
                           zFract="0.42267094"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8241"
                           xFract="0.23488887"
                           y3="5.92447"
                           yFract="0.76289243"
                           z3="11.13034"
                           zFract="0.42837668"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61317"
                           xFract="0.46526694"
                           y3="4.01722"
                           yFract="0.51729635"
                           z3="11.14038"
                           zFract="0.4287631"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6178"
                           xFract="0.98094208"
                           y3="3.94227"
                           yFract="0.50764506"
                           z3="11.13656"
                           zFract="0.42861607"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.81787"
                           xFract="0.23408664"
                           y3="4.01374"
                           yFract="0.51684823"
                           z3="11.67276"
                           zFract="0.44925296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76029"
                           xFract="0.22667207"
                           y3="3.98754"
                           yFract="0.51347446"
                           z3="6.86266"
                           zFract="0.26412522"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9009"
                           xFract="0.24477839"
                           y3="7.68652"
                           yFract="0.98979114"
                           z3="6.95355"
                           zFract="0.26762333"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76977"
                           xFract="0.74297175"
                           y3="3.55281"
                           yFract="0.4574944"
                           z3="6.78171"
                           zFract="0.26100968"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.65462"
                           xFract="0.72814391"
                           y3="7.59909"
                           yFract="0.9785328"
                           z3="6.79297"
                           zFract="0.26144304"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56137"
                           xFract="0.45859667"
                           y3="1.98808"
                           yFract="0.25600453"
                           z3="9.64858"
                           zFract="0.37134775"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79592"
                           xFract="0.48879961"
                           y3="5.63802"
                           yFract="0.72600634"
                           z3="9.77271"
                           zFract="0.37612518"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64084"
                           xFract="0.98390893"
                           y3="2.20519"
                           yFract="0.28396173"
                           z3="9.8452"
                           zFract="0.37891512"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09982"
                           xFract="0.01285379"
                           y3="5.87527"
                           yFract="0.75655695"
                           z3="9.83644"
                           zFract="0.37857797"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8143"
                           xFract="0.23362693"
                           y3="2.0392"
                           yFract="0.26258724"
                           z3="5.55062"
                           zFract="0.21362835"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80797"
                           xFract="0.23281182"
                           y3="5.7824"
                           yFract="0.74459811"
                           z3="5.44357"
                           zFract="0.20950829"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.83238"
                           xFract="0.75103402"
                           y3="1.70556"
                           yFract="0.21962451"
                           z3="5.46635"
                           zFract="0.21038503"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72183"
                           xFract="0.73679853"
                           y3="5.51365"
                           yFract="0.70999124"
                           z3="5.47949"
                           zFract="0.21089075"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89884"
                           xFract="0.50205259"
                           y3="3.7776"
                           yFract="0.48644055"
                           z3="5.46291"
                           zFract="0.21025263"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6961"
                           xFract="0.47594581"
                           y3="7.7052"
                           yFract="0.99219655"
                           z3="5.58407"
                           zFract="0.21491575"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56197"
                           xFract="0.97375287"
                           y3="3.77798"
                           yFract="0.48648948"
                           z3="5.30166"
                           zFract="0.20404655"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64726"
                           xFract="0.98473564"
                           y3="7.59222"
                           yFract="0.97764815"
                           z3="5.6266"
                           zFract="0.21655262"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00357"
                           xFract="0.25799918"
                           y3="2.00764"
                           yFract="0.25852327"
                           z3="8.0509"
                           zFract="0.30985737"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.78605"
                           xFract="0.22998918"
                           y3="5.57703"
                           yFract="0.71815267"
                           z3="8.32307"
                           zFract="0.32033245"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58112"
                           xFract="0.71867934"
                           y3="1.86348"
                           yFract="0.23995982"
                           z3="8.24846"
                           zFract="0.31746092"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83927"
                           xFract="0.75192124"
                           y3="6.5652"
                           yFract="0.84539906"
                           z3="10.04286"
                           zFract="0.38652252"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0855"
                           xFract="0.52608875"
                           y3="4.00413"
                           yFract="0.51561075"
                           z3="8.35558"
                           zFract="0.32158368"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63041"
                           xFract="0.46748693"
                           y3="7.71183"
                           yFract="0.9930503"
                           z3="8.48544"
                           zFract="0.32658164"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44592"
                           xFract="0.95880914"
                           y3="4.13157"
                           yFract="0.53202117"
                           z3="8.2223"
                           zFract="0.31645409"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12081"
                           xFract="0.01555667"
                           y3="7.72524"
                           yFract="0.9947771"
                           z3="8.46152"
                           zFract="0.32566102"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.86204"
                           xFract="0.2397744"
                           y3="2.12694"
                           yFract="0.2738855"
                           z3="10.97276"
                           zFract="0.42231185"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81634"
                           xFract="0.23388962"
                           y3="5.93475"
                           yFract="0.76421618"
                           z3="11.12629"
                           zFract="0.42822081"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61459"
                           xFract="0.46544979"
                           y3="4.01445"
                           yFract="0.51693966"
                           z3="11.13329"
                           zFract="0.42849022"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.61444"
                           xFract="0.98050941"
                           y3="3.94508"
                           yFract="0.5080069"
                           z3="11.12864"
                           zFract="0.42831125"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.82034"
                           xFract="0.2344047"
                           y3="4.01329"
                           yFract="0.51679029"
                           z3="11.67234"
                           zFract="0.4492368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76022"
                           xFract="0.22666306"
                           y3="3.98919"
                           yFract="0.51368694"
                           z3="6.86188"
                           zFract="0.2640952"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9015"
                           xFract="0.24485565"
                           y3="7.68608"
                           yFract="0.98973448"
                           z3="6.95418"
                           zFract="0.26764758"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77106"
                           xFract="0.74313786"
                           y3="3.54924"
                           yFract="0.45703469"
                           z3="6.78077"
                           zFract="0.2609735"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.65649"
                           xFract="0.72838471"
                           y3="7.59976"
                           yFract="0.97861907"
                           z3="6.78614"
                           zFract="0.26118017"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56147"
                           xFract="0.45860954"
                           y3="1.98668"
                           yFract="0.25582426"
                           z3="9.64834"
                           zFract="0.37133851"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79421"
                           xFract="0.48857941"
                           y3="5.6378"
                           yFract="0.72597801"
                           z3="9.77426"
                           zFract="0.37618483"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64204"
                           xFract="0.98406346"
                           y3="2.20855"
                           yFract="0.2843944"
                           z3="9.84583"
                           zFract="0.37893937"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09995"
                           xFract="0.01287053"
                           y3="5.87579"
                           yFract="0.75662392"
                           z3="9.83847"
                           zFract="0.3786561"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80861"
                           xFract="0.23289423"
                           y3="2.0424"
                           yFract="0.2629993"
                           z3="5.54846"
                           zFract="0.21354522"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81509"
                           xFract="0.23372866"
                           y3="5.78397"
                           yFract="0.74480028"
                           z3="5.45138"
                           zFract="0.20980887"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82556"
                           xFract="0.75015581"
                           y3="1.70926"
                           yFract="0.22010096"
                           z3="5.46911"
                           zFract="0.21049125"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71775"
                           xFract="0.73627315"
                           y3="5.51147"
                           yFract="0.70971053"
                           z3="5.4832"
                           zFract="0.21103354"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90213"
                           xFract="0.50247624"
                           y3="3.78125"
                           yFract="0.48691056"
                           z3="5.46442"
                           zFract="0.21031075"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68861"
                           xFract="0.47498133"
                           y3="7.70293"
                           yFract="0.99190425"
                           z3="5.5839"
                           zFract="0.21490921"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56672"
                           xFract="0.97436452"
                           y3="3.77593"
                           yFract="0.4862255"
                           z3="5.30091"
                           zFract="0.20401769"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64205"
                           xFract="0.98406475"
                           y3="7.59522"
                           yFract="0.97803446"
                           z3="5.63703"
                           zFract="0.21695404"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00181"
                           xFract="0.25777254"
                           y3="2.00676"
                           yFract="0.25840995"
                           z3="8.04701"
                           zFract="0.30970765"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.79718"
                           xFract="0.23142239"
                           y3="5.57034"
                           yFract="0.7172912"
                           z3="8.32321"
                           zFract="0.32033784"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57575"
                           xFract="0.71798784"
                           y3="1.85848"
                           yFract="0.23931598"
                           z3="8.24787"
                           zFract="0.31743821"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83792"
                           xFract="0.75174741"
                           y3="6.5690"
                           yFract="0.84588838"
                           z3="10.04217"
                           zFract="0.38649596"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.09386"
                           xFract="0.52716526"
                           y3="4.00268"
                           yFract="0.51542404"
                           z3="8.35995"
                           zFract="0.32175186"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62735"
                           xFract="0.46709289"
                           y3="7.72091"
                           yFract="0.99421953"
                           z3="8.49786"
                           zFract="0.32705965"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44794"
                           xFract="0.95906925"
                           y3="4.13538"
                           yFract="0.53251178"
                           z3="8.22627"
                           zFract="0.31660688"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11422"
                           xFract="0.01470808"
                           y3="7.73478"
                           yFract="0.99600556"
                           z3="8.47465"
                           zFract="0.32616636"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.86022"
                           xFract="0.23954003"
                           y3="2.13422"
                           yFract="0.27482294"
                           z3="10.96354"
                           zFract="0.421957"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80919"
                           xFract="0.23296891"
                           y3="5.94515"
                           yFract="0.76555538"
                           z3="11.12233"
                           zFract="0.4280684"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61675"
                           xFract="0.46572794"
                           y3="4.01108"
                           yFract="0.5165057"
                           z3="11.12623"
                           zFract="0.4282185"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.61121"
                           xFract="0.98009349"
                           y3="3.94829"
                           yFract="0.50842025"
                           z3="11.12115"
                           zFract="0.42802298"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.82266"
                           xFract="0.23470344"
                           y3="4.01286"
                           yFract="0.51673491"
                           z3="11.67176"
                           zFract="0.44921447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76016"
                           xFract="0.22665533"
                           y3="3.99071"
                           yFract="0.51388267"
                           z3="6.86105"
                           zFract="0.26406326"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90197"
                           xFract="0.24491617"
                           y3="7.6857"
                           yFract="0.98968554"
                           z3="6.95485"
                           zFract="0.26767337"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77232"
                           xFract="0.74330011"
                           y3="3.54572"
                           yFract="0.45658142"
                           z3="6.77984"
                           zFract="0.2609377"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.65842"
                           xFract="0.72863324"
                           y3="7.60044"
                           yFract="0.97870664"
                           z3="6.77951"
                           zFract="0.260925"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56159"
                           xFract="0.458625"
                           y3="1.98533"
                           yFract="0.25565042"
                           z3="9.64799"
                           zFract="0.37132504"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7925"
                           xFract="0.48835922"
                           y3="5.63769"
                           yFract="0.72596384"
                           z3="9.77584"
                           zFract="0.37624564"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64319"
                           xFract="0.98421154"
                           y3="2.21181"
                           yFract="0.28481419"
                           z3="9.84634"
                           zFract="0.378959"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09999"
                           xFract="0.01287569"
                           y3="5.8763"
                           yFract="0.75668959"
                           z3="9.84046"
                           zFract="0.37873269"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80302"
                           xFract="0.23217441"
                           y3="2.04523"
                           yFract="0.26336372"
                           z3="5.54586"
                           zFract="0.21344515"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8225"
                           xFract="0.23468284"
                           y3="5.78524"
                           yFract="0.74496382"
                           z3="5.45949"
                           zFract="0.210121"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81834"
                           xFract="0.74922609"
                           y3="1.71323"
                           yFract="0.22061217"
                           z3="5.4716"
                           zFract="0.21058709"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71359"
                           xFract="0.73573746"
                           y3="5.51013"
                           yFract="0.70953797"
                           z3="5.48714"
                           zFract="0.21118518"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90476"
                           xFract="0.50281491"
                           y3="3.78473"
                           yFract="0.48735868"
                           z3="5.46603"
                           zFract="0.21037271"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68124"
                           xFract="0.4740323"
                           y3="7.70062"
                           yFract="0.99160679"
                           z3="5.58323"
                           zFract="0.21488342"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57197"
                           xFract="0.97504056"
                           y3="3.77406"
                           yFract="0.4859847"
                           z3="5.30101"
                           zFract="0.20402154"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63747"
                           xFract="0.98347498"
                           y3="7.59825"
                           yFract="0.97842463"
                           z3="5.64686"
                           zFract="0.21733237"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00002"
                           xFract="0.25754204"
                           y3="2.00644"
                           yFract="0.25836875"
                           z3="8.04418"
                           zFract="0.30959873"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80902"
                           xFract="0.23294702"
                           y3="5.56423"
                           yFract="0.71650442"
                           z3="8.32335"
                           zFract="0.32034323"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57047"
                           xFract="0.71730794"
                           y3="1.85348"
                           yFract="0.23867213"
                           z3="8.24786"
                           zFract="0.31743782"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83588"
                           xFract="0.75148472"
                           y3="6.57253"
                           yFract="0.84634294"
                           z3="10.04151"
                           zFract="0.38647056"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10179"
                           xFract="0.52818641"
                           y3="4.00128"
                           yFract="0.51524376"
                           z3="8.3643"
                           zFract="0.32191928"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62418"
                           xFract="0.46668469"
                           y3="7.72961"
                           yFract="0.99533982"
                           z3="8.51053"
                           zFract="0.32754728"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45002"
                           xFract="0.95933709"
                           y3="4.13876"
                           yFract="0.53294702"
                           z3="8.23024"
                           zFract="0.31675968"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10795"
                           xFract="0.01390069"
                           y3="7.74422"
                           yFract="0.99722115"
                           z3="8.48771"
                           zFract="0.326669"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85876"
                           xFract="0.23935203"
                           y3="2.14093"
                           yFract="0.27568699"
                           z3="10.95447"
                           zFract="0.42160792"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80272"
                           xFract="0.23213577"
                           y3="5.95562"
                           yFract="0.7669036"
                           z3="11.11853"
                           zFract="0.42792215"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.61962"
                           xFract="0.4660975"
                           y3="4.00712"
                           yFract="0.51599578"
                           z3="11.11925"
                           zFract="0.42794986"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.60816"
                           xFract="0.97970074"
                           y3="3.95191"
                           yFract="0.5088864"
                           z3="11.11415"
                           zFract="0.42775357"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.82482"
                           xFract="0.23498159"
                           y3="4.01244"
                           yFract="0.51668083"
                           z3="11.6710"
                           zFract="0.44918522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76012"
                           xFract="0.22665018"
                           y3="3.99208"
                           yFract="0.51405908"
                           z3="6.86015"
                           zFract="0.26402862"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90231"
                           xFract="0.24495995"
                           y3="7.68538"
                           yFract="0.98964434"
                           z3="6.95554"
                           zFract="0.26769992"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77354"
                           xFract="0.74345721"
                           y3="3.54226"
                           yFract="0.45613588"
                           z3="6.77893"
                           zFract="0.26090268"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.66041"
                           xFract="0.72888949"
                           y3="7.60115"
                           yFract="0.97879806"
                           z3="6.77308"
                           zFract="0.26067753"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56176"
                           xFract="0.45864689"
                           y3="1.98403"
                           yFract="0.25548302"
                           z3="9.64754"
                           zFract="0.37130772"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7908"
                           xFract="0.48814031"
                           y3="5.63768"
                           yFract="0.72596255"
                           z3="9.77745"
                           zFract="0.37630761"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6443"
                           xFract="0.98435448"
                           y3="2.21497"
                           yFract="0.2852211"
                           z3="9.84671"
                           zFract="0.37897324"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09995"
                           xFract="0.01287053"
                           y3="5.8768"
                           yFract="0.75675397"
                           z3="9.84241"
                           zFract="0.37880774"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79755"
                           xFract="0.23147004"
                           y3="2.04765"
                           yFract="0.26367535"
                           z3="5.54282"
                           zFract="0.21332815"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83014"
                           xFract="0.23566664"
                           y3="5.78624"
                           yFract="0.74509259"
                           z3="5.46784"
                           zFract="0.21044237"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81074"
                           xFract="0.74824744"
                           y3="1.71744"
                           yFract="0.22115429"
                           z3="5.47376"
                           zFract="0.21067022"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70941"
                           xFract="0.73519921"
                           y3="5.50966"
                           yFract="0.70947745"
                           z3="5.49126"
                           zFract="0.21134375"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90671"
                           xFract="0.50306601"
                           y3="3.78803"
                           yFract="0.48778362"
                           z3="5.46771"
                           zFract="0.21043737"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67401"
                           xFract="0.47310129"
                           y3="7.6983"
                           yFract="0.99130804"
                           z3="5.58205"
                           zFract="0.21483801"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57769"
                           xFract="0.97577713"
                           y3="3.7724"
                           yFract="0.48577094"
                           z3="5.30193"
                           zFract="0.20405695"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63355"
                           xFract="0.9829702"
                           y3="7.60128"
                           yFract="0.9788148"
                           z3="5.65605"
                           zFract="0.21768607"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9982"
                           xFract="0.25730768"
                           y3="2.0067"
                           yFract="0.25840223"
                           z3="8.04234"
                           zFract="0.30952791"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82154"
                           xFract="0.23455922"
                           y3="5.55876"
                           yFract="0.71580005"
                           z3="8.32352"
                           zFract="0.32034977"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5653"
                           xFract="0.7166422"
                           y3="1.84851"
                           yFract="0.23803214"
                           z3="8.2484"
                           zFract="0.31745861"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83315"
                           xFract="0.75113317"
                           y3="6.57579"
                           yFract="0.84676273"
                           z3="10.04089"
                           zFract="0.3864467"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10929"
                           xFract="0.52915218"
                           y3="3.99996"
                           yFract="0.51507379"
                           z3="8.3686"
                           zFract="0.32208478"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62091"
                           xFract="0.46626362"
                           y3="7.73793"
                           yFract="0.99641119"
                           z3="8.52341"
                           zFract="0.328043"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45213"
                           xFract="0.9596088"
                           y3="4.14168"
                           yFract="0.53332303"
                           z3="8.23418"
                           zFract="0.31691132"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10202"
                           xFract="0.01313709"
                           y3="7.75352"
                           yFract="0.99841871"
                           z3="8.50066"
                           zFract="0.32716741"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85762"
                           xFract="0.23920523"
                           y3="2.14709"
                           yFract="0.27648021"
                           z3="10.94561"
                           zFract="0.42126692"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7970"
                           xFract="0.23139921"
                           y3="5.96609"
                           yFract="0.76825182"
                           z3="11.11495"
                           zFract="0.42778436"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.62318"
                           xFract="0.46655592"
                           y3="4.00261"
                           yFract="0.51541502"
                           z3="11.11239"
                           zFract="0.42768584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.60529"
                           xFract="0.97933117"
                           y3="3.95594"
                           yFract="0.50940534"
                           z3="11.10768"
                           zFract="0.42750456"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.82682"
                           xFract="0.23523913"
                           y3="4.01204"
                           yFract="0.51662932"
                           z3="11.67008"
                           zFract="0.44914982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76011"
                           xFract="0.2266489"
                           y3="3.99332"
                           yFract="0.51421875"
                           z3="6.85921"
                           zFract="0.26399244"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90252"
                           xFract="0.24498699"
                           y3="7.68512"
                           yFract="0.98961086"
                           z3="6.95627"
                           zFract="0.26772802"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77473"
                           xFract="0.74361045"
                           y3="3.53888"
                           yFract="0.45570064"
                           z3="6.77805"
                           zFract="0.26086881"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.66245"
                           xFract="0.72915218"
                           y3="7.60189"
                           yFract="0.97889335"
                           z3="6.76686"
                           zFract="0.26043814"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56197"
                           xFract="0.45867393"
                           y3="1.98276"
                           yFract="0.25531948"
                           z3="9.64699"
                           zFract="0.37128655"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7891"
                           xFract="0.4879214"
                           y3="5.63777"
                           yFract="0.72597414"
                           z3="9.77909"
                           zFract="0.37637073"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64536"
                           xFract="0.98449097"
                           y3="2.21804"
                           yFract="0.28561642"
                           z3="9.84694"
                           zFract="0.37898209"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09983"
                           xFract="0.01285508"
                           y3="5.87731"
                           yFract="0.75681965"
                           z3="9.84432"
                           zFract="0.37888125"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79225"
                           xFract="0.23078756"
                           y3="2.04965"
                           yFract="0.26393289"
                           z3="5.53932"
                           zFract="0.21319344"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83795"
                           xFract="0.23667233"
                           y3="5.78698"
                           yFract="0.74518788"
                           z3="5.47635"
                           zFract="0.2107699"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.80277"
                           xFract="0.74722115"
                           y3="1.72187"
                           yFract="0.22172474"
                           z3="5.47553"
                           zFract="0.21073834"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70524"
                           xFract="0.73466224"
                           y3="5.51006"
                           yFract="0.70952896"
                           z3="5.49554"
                           zFract="0.21150847"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90795"
                           xFract="0.50322568"
                           y3="3.79112"
                           yFract="0.48818151"
                           z3="5.46944"
                           zFract="0.21050395"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66698"
                           xFract="0.47219604"
                           y3="7.6960"
                           yFract="0.99101187"
                           z3="5.58037"
                           zFract="0.21477335"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58384"
                           xFract="0.97656906"
                           y3="3.7710"
                           yFract="0.48559067"
                           z3="5.30365"
                           zFract="0.20412314"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63034"
                           xFract="0.98255685"
                           y3="7.60428"
                           yFract="0.97920111"
                           z3="5.66453"
                           zFract="0.21801244"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99635"
                           xFract="0.25706946"
                           y3="2.00752"
                           yFract="0.25850782"
                           z3="8.04147"
                           zFract="0.30949443"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83466"
                           xFract="0.23624868"
                           y3="5.55396"
                           yFract="0.71518195"
                           z3="8.32373"
                           zFract="0.32035785"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56027"
                           xFract="0.71599449"
                           y3="1.8436"
                           yFract="0.23739988"
                           z3="8.24945"
                           zFract="0.31749902"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82974"
                           xFract="0.75069407"
                           y3="6.57875"
                           yFract="0.84714389"
                           z3="10.04032"
                           zFract="0.38642476"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.11636"
                           xFract="0.53006258"
                           y3="3.99869"
                           yFract="0.51491025"
                           z3="8.37282"
                           zFract="0.3222472"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61751"
                           xFract="0.4658258"
                           y3="7.74581"
                           yFract="0.99742589"
                           z3="8.53645"
                           zFract="0.32854487"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45426"
                           xFract="0.95988308"
                           y3="4.14415"
                           yFract="0.53364109"
                           z3="8.23805"
                           zFract="0.31706026"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09648"
                           xFract="0.0124237"
                           y3="7.76266"
                           yFract="0.99959566"
                           z3="8.51345"
                           zFract="0.32765966"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85677"
                           xFract="0.23909578"
                           y3="2.1527"
                           yFract="0.27720261"
                           z3="10.93701"
                           zFract="0.42093593"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79208"
                           xFract="0.23076566"
                           y3="5.97653"
                           yFract="0.76959618"
                           z3="11.11162"
                           zFract="0.4276562"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.62736"
                           xFract="0.46709418"
                           y3="3.99757"
                           yFract="0.51476603"
                           z3="11.10568"
                           zFract="0.42742759"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.60259"
                           xFract="0.97898349"
                           y3="3.96042"
                           yFract="0.50998223"
                           z3="11.10181"
                           zFract="0.42727864"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.82868"
                           xFract="0.23547864"
                           y3="4.01168"
                           yFract="0.51658297"
                           z3="11.66899"
                           zFract="0.44910786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76011"
                           xFract="0.2266489"
                           y3="3.9944"
                           yFract="0.51435783"
                           z3="6.85823"
                           zFract="0.26395472"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90261"
                           xFract="0.24499858"
                           y3="7.68493"
                           yFract="0.98958639"
                           z3="6.95706"
                           zFract="0.26775842"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77588"
                           xFract="0.74375853"
                           y3="3.53556"
                           yFract="0.45527312"
                           z3="6.77722"
                           zFract="0.26083687"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.66453"
                           xFract="0.72942002"
                           y3="7.60264"
                           yFract="0.97898993"
                           z3="6.76086"
                           zFract="0.26020722"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56223"
                           xFract="0.45870741"
                           y3="1.98154"
                           yFract="0.25516238"
                           z3="9.64633"
                           zFract="0.37126115"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78742"
                           xFract="0.48770507"
                           y3="5.63798"
                           yFract="0.72600118"
                           z3="9.78075"
                           zFract="0.37643461"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64637"
                           xFract="0.98462103"
                           y3="2.2210"
                           yFract="0.28599758"
                           z3="9.84704"
                           zFract="0.37898594"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09961"
                           xFract="0.01282675"
                           y3="5.87782"
                           yFract="0.75688532"
                           z3="9.84618"
                           zFract="0.37895284"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78712"
                           xFract="0.23012697"
                           y3="2.0512"
                           yFract="0.26413248"
                           z3="5.53537"
                           zFract="0.21304142"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84587"
                           xFract="0.23769219"
                           y3="5.78747"
                           yFract="0.74525097"
                           z3="5.48496"
                           zFract="0.21110128"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79447"
                           xFract="0.74615236"
                           y3="1.72646"
                           yFract="0.22231579"
                           z3="5.47687"
                           zFract="0.21078991"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70113"
                           xFract="0.73413299"
                           y3="5.51133"
                           yFract="0.7096925"
                           z3="5.49993"
                           zFract="0.21167743"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90849"
                           xFract="0.50329522"
                           y3="3.79396"
                           yFract="0.48854722"
                           z3="5.47121"
                           zFract="0.21057208"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66015"
                           xFract="0.47131654"
                           y3="7.69375"
                           yFract="0.99072214"
                           z3="5.57821"
                           zFract="0.21469022"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59039"
                           xFract="0.9774125"
                           y3="3.76989"
                           yFract="0.48544773"
                           z3="5.30615"
                           zFract="0.20421936"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62786"
                           xFract="0.9822375"
                           y3="7.60724"
                           yFract="0.97958227"
                           z3="5.67227"
                           zFract="0.21831033"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99447"
                           xFract="0.25682737"
                           y3="2.00892"
                           yFract="0.25868809"
                           z3="8.04153"
                           zFract="0.30949674"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84835"
                           xFract="0.23801154"
                           y3="5.54985"
                           yFract="0.71465271"
                           z3="8.32397"
                           zFract="0.32036709"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5554"
                           xFract="0.71536738"
                           y3="1.83875"
                           yFract="0.23677535"
                           z3="8.25096"
                           zFract="0.31755713"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82567"
                           xFract="0.75016998"
                           y3="6.5814"
                           yFract="0.84748513"
                           z3="10.03978"
                           zFract="0.38640398"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12303"
                           xFract="0.53092148"
                           y3="3.99749"
                           yFract="0.51475572"
                           z3="8.37692"
                           zFract="0.32240499"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61394"
                           xFract="0.46536609"
                           y3="7.75325"
                           yFract="0.99838394"
                           z3="8.54961"
                           zFract="0.32905137"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45642"
                           xFract="0.96016122"
                           y3="4.14614"
                           yFract="0.53389734"
                           z3="8.24181"
                           zFract="0.31720498"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09134"
                           xFract="0.01176183"
                           y3="0.0058"
                           yFract="0.00074686"
                           z3="8.52605"
                           zFract="0.3281446"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85621"
                           xFract="0.23902367"
                           y3="2.15777"
                           yFract="0.27785547"
                           z3="10.92871"
                           zFract="0.42061649"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78799"
                           xFract="0.230239"
                           y3="5.9869"
                           yFract="0.77093152"
                           z3="11.10858"
                           zFract="0.4275392"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.63214"
                           xFract="0.4677097"
                           y3="3.99199"
                           yFract="0.51404749"
                           z3="11.09916"
                           zFract="0.42717665"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6001"
                           xFract="0.97866286"
                           y3="3.96535"
                           yFract="0.51061706"
                           z3="11.09656"
                           zFract="0.42707658"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83039"
                           xFract="0.23569883"
                           y3="4.01135"
                           yFract="0.51654047"
                           z3="11.66773"
                           zFract="0.44905937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76014"
                           xFract="0.22665276"
                           y3="3.99534"
                           yFract="0.51447887"
                           z3="6.8572"
                           zFract="0.26391508"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90256"
                           xFract="0.24499215"
                           y3="7.68482"
                           yFract="0.98957223"
                           z3="6.95791"
                           zFract="0.26779114"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77699"
                           xFract="0.74390147"
                           y3="3.53231"
                           yFract="0.45485462"
                           z3="6.77645"
                           zFract="0.26080723"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.66666"
                           xFract="0.7296943"
                           y3="7.60342"
                           yFract="0.97909037"
                           z3="6.75507"
                           zFract="0.25998437"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56255"
                           xFract="0.45874862"
                           y3="1.98036"
                           yFract="0.25501043"
                           z3="9.64556"
                           zFract="0.37123152"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78575"
                           xFract="0.48749002"
                           y3="5.63829"
                           yFract="0.7260411"
                           z3="9.78244"
                           zFract="0.37649966"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64733"
                           xFract="0.98474465"
                           y3="2.22387"
                           yFract="0.28636715"
                           z3="9.8470"
                           zFract="0.3789844"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09928"
                           xFract="0.01278426"
                           y3="5.87835"
                           yFract="0.75695357"
                           z3="9.84799"
                           zFract="0.3790225"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78219"
                           xFract="0.22949213"
                           y3="2.05229"
                           yFract="0.26427284"
                           z3="5.53097"
                           zFract="0.21287208"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85383"
                           xFract="0.2387172"
                           y3="5.78772"
                           yFract="0.74528316"
                           z3="5.49362"
                           zFract="0.21143458"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78586"
                           xFract="0.74504365"
                           y3="1.73119"
                           yFract="0.22292488"
                           z3="5.47773"
                           zFract="0.21082301"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69713"
                           xFract="0.73361791"
                           y3="5.51347"
                           yFract="0.70996807"
                           z3="5.50439"
                           zFract="0.21184908"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90832"
                           xFract="0.50327333"
                           y3="3.79653"
                           yFract="0.48887816"
                           z3="5.4730"
                           zFract="0.21064097"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65356"
                           xFract="0.47046795"
                           y3="7.69155"
                           yFract="0.99043885"
                           z3="5.57555"
                           zFract="0.21458784"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59732"
                           xFract="0.97830488"
                           y3="3.76908"
                           yFract="0.48534343"
                           z3="5.30938"
                           zFract="0.20434368"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62614"
                           xFract="0.98201602"
                           y3="7.61012"
                           yFract="0.97995313"
                           z3="5.67921"
                           zFract="0.21857743"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99255"
                           xFract="0.25658013"
                           y3="2.01088"
                           yFract="0.25894048"
                           z3="8.04245"
                           zFract="0.30953215"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86254"
                           xFract="0.23983878"
                           y3="5.54646"
                           yFract="0.71421618"
                           z3="8.32421"
                           zFract="0.32037633"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5507"
                           xFract="0.71476216"
                           y3="1.83399"
                           yFract="0.2361624"
                           z3="8.25288"
                           zFract="0.31763103"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82095"
                           xFract="0.74956218"
                           y3="6.58374"
                           yFract="0.84778645"
                           z3="10.0393"
                           zFract="0.3863855"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12932"
                           xFract="0.53173144"
                           y3="3.99634"
                           yFract="0.51460764"
                           z3="8.38089"
                           zFract="0.32255779"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61019"
                           xFract="0.46488321"
                           y3="7.76018"
                           yFract="0.99927631"
                           z3="8.56284"
                           zFract="0.32956055"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4586"
                           xFract="0.96044194"
                           y3="4.14768"
                           yFract="0.53409565"
                           z3="8.24543"
                           zFract="0.3173443"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08666"
                           xFract="0.01115919"
                           y3="0.01452"
                           yFract="0.00186974"
                           z3="8.5384"
                           zFract="0.32861992"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85591"
                           xFract="0.23898504"
                           y3="2.16233"
                           yFract="0.27844266"
                           z3="10.92076"
                           zFract="0.42031052"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78477"
                           xFract="0.22982436"
                           y3="5.99718"
                           yFract="0.77225527"
                           z3="11.10587"
                           zFract="0.4274349"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.63747"
                           xFract="0.46839604"
                           y3="3.98589"
                           yFract="0.51326199"
                           z3="11.09285"
                           zFract="0.42693379"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59783"
                           xFract="0.97837055"
                           y3="3.97074"
                           yFract="0.51131113"
                           z3="11.09199"
                           zFract="0.4269007"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83195"
                           xFract="0.23589971"
                           y3="4.01106"
                           yFract="0.51650313"
                           z3="11.66629"
                           zFract="0.44900395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O3OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76019"
                           xFract="0.2266592"
                           y3="3.99614"
                           yFract="0.51458188"
                           z3="6.85614"
                           zFract="0.26387429"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90239"
                           xFract="0.24497025"
                           y3="7.68477"
                           yFract="0.98956579"
                           z3="6.95882"
                           zFract="0.26782616"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77807"
                           xFract="0.74404054"
                           y3="3.52912"
                           yFract="0.45444384"
                           z3="6.77573"
                           zFract="0.26077952"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.66882"
                           xFract="0.72997244"
                           y3="7.60421"
                           yFract="0.9791921"
                           z3="6.7495"
                           zFract="0.25977"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56293"
                           xFract="0.45879755"
                           y3="1.97923"
                           yFract="0.25486492"
                           z3="9.64469"
                           zFract="0.37119803"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7841"
                           xFract="0.48727755"
                           y3="5.63872"
                           yFract="0.72609647"
                           z3="9.78416"
                           zFract="0.37656586"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64823"
                           xFract="0.98486054"
                           y3="2.22665"
                           yFract="0.28672513"
                           z3="9.84682"
                           zFract="0.37897747"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09886"
                           xFract="0.01273018"
                           y3="5.87888"
                           yFract="0.75702181"
                           z3="9.84976"
                           zFract="0.37909062"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.77749"
                           xFract="0.22888691"
                           y3="2.0529"
                           yFract="0.26435139"
                           z3="5.52611"
                           zFract="0.21268503"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86177"
                           xFract="0.23973963"
                           y3="5.78776"
                           yFract="0.74528832"
                           z3="5.50227"
                           zFract="0.21176749"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77698"
                           xFract="0.74390018"
                           y3="1.73601"
                           yFract="0.22354555"
                           z3="5.47807"
                           zFract="0.2108361"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69325"
                           xFract="0.73311829"
                           y3="5.51646"
                           yFract="0.71035309"
                           z3="5.50891"
                           zFract="0.21202305"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90745"
                           xFract="0.5031613"
                           y3="3.79883"
                           yFract="0.48917433"
                           z3="5.47478"
                           zFract="0.21070947"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64724"
                           xFract="0.46965412"
                           y3="7.68945"
                           yFract="0.99016843"
                           z3="5.57241"
                           zFract="0.21446699"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60458"
                           xFract="0.97923974"
                           y3="3.76859"
                           yFract="0.48528033"
                           z3="5.31333"
                           zFract="0.2044957"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62523"
                           xFract="0.98189884"
                           y3="7.61292"
                           yFract="0.98031368"
                           z3="5.68533"
                           zFract="0.21881297"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99057"
                           xFract="0.25632517"
                           y3="2.01339"
                           yFract="0.25926369"
                           z3="8.04419"
                           zFract="0.30959912"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87716"
                           xFract="0.24172139"
                           y3="5.54384"
                           yFract="0.7138788"
                           z3="8.3245"
                           zFract="0.32038749"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54618"
                           xFract="0.71418012"
                           y3="1.8293"
                           yFract="0.23555847"
                           z3="8.25518"
                           zFract="0.31771955"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8156"
                           xFract="0.74887326"
                           y3="6.58574"
                           yFract="0.84804399"
                           z3="10.03886"
                           zFract="0.38636857"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.13525"
                           xFract="0.53249504"
                           y3="3.99526"
                           yFract="0.51446857"
                           z3="8.38471"
                           zFract="0.32270481"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60625"
                           xFract="0.46437585"
                           y3="0.00078"
                           yFract="0.00010044"
                           z3="8.5761"
                           zFract="0.33007089"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46077"
                           xFract="0.96072137"
                           y3="4.14876"
                           yFract="0.53423472"
                           z3="8.24889"
                           zFract="0.31747747"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08244"
                           xFract="0.01061578"
                           y3="0.0230"
                           yFract="0.0029617"
                           z3="8.55049"
                           zFract="0.32908523"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85584"
                           xFract="0.23897602"
                           y3="2.16637"
                           yFract="0.27896289"
                           z3="10.9132"
                           zFract="0.42001955"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78245"
                           xFract="0.22952561"
                           y3="6.00735"
                           yFract="0.77356486"
                           z3="11.10349"
                           zFract="0.4273433"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.64332"
                           xFract="0.46914935"
                           y3="3.97927"
                           yFract="0.51240954"
                           z3="11.0868"
                           zFract="0.42670095"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59578"
                           xFract="0.97810657"
                           y3="3.97663"
                           yFract="0.51206959"
                           z3="11.08814"
                           zFract="0.42675252"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83339"
                           xFract="0.23608514"
                           y3="4.01081"
                           yFract="0.51647094"
                           z3="11.66467"
                           zFract="0.4489416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76026"
                           xFract="0.22666821"
                           y3="3.99678"
                           yFract="0.5146643"
                           z3="6.85505"
                           zFract="0.26383233"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9021"
                           xFract="0.24493291"
                           y3="7.6848"
                           yFract="0.98956965"
                           z3="6.95982"
                           zFract="0.26786465"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7791"
                           xFract="0.74417317"
                           y3="3.5260"
                           yFract="0.45404208"
                           z3="6.77509"
                           zFract="0.26075489"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.67101"
                           xFract="0.73025445"
                           y3="7.60504"
                           yFract="0.97929898"
                           z3="6.74415"
                           zFract="0.25956409"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56337"
                           xFract="0.45885421"
                           y3="1.97814"
                           yFract="0.25472456"
                           z3="9.64371"
                           zFract="0.37116031"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78247"
                           xFract="0.48706766"
                           y3="5.63925"
                           yFract="0.72616472"
                           z3="9.78591"
                           zFract="0.37663321"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64907"
                           xFract="0.98496871"
                           y3="2.22933"
                           yFract="0.28707023"
                           z3="9.8465"
                           zFract="0.37896515"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09833"
                           xFract="0.01266193"
                           y3="5.87944"
                           yFract="0.75709392"
                           z3="9.85147"
                           zFract="0.37915644"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.77303"
                           xFract="0.2283126"
                           y3="2.05299"
                           yFract="0.26436298"
                           z3="5.5208"
                           zFract="0.21248066"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86967"
                           xFract="0.24075691"
                           y3="5.78762"
                           yFract="0.74527029"
                           z3="5.51086"
                           zFract="0.2120981"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76786"
                           xFract="0.7427258"
                           y3="1.74089"
                           yFract="0.22417394"
                           z3="5.47789"
                           zFract="0.21082917"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68953"
                           xFract="0.73263926"
                           y3="5.52029"
                           yFract="0.71084627"
                           z3="5.51347"
                           zFract="0.21219855"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90588"
                           xFract="0.50295913"
                           y3="3.80084"
                           yFract="0.48943316"
                           z3="5.47654"
                           zFract="0.21077721"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64123"
                           xFract="0.46888022"
                           y3="7.68747"
                           yFract="0.98991347"
                           z3="5.56883"
                           zFract="0.2143292"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61213"
                           xFract="0.98021195"
                           y3="3.76844"
                           yFract="0.48526102"
                           z3="5.31798"
                           zFract="0.20467467"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62512"
                           xFract="0.98188467"
                           y3="7.61562"
                           yFract="0.98066136"
                           z3="5.6906"
                           zFract="0.2190158"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98852"
                           xFract="0.25606119"
                           y3="2.01645"
                           yFract="0.25965773"
                           z3="8.04668"
                           zFract="0.30969495"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89216"
                           xFract="0.24365294"
                           y3="5.54199"
                           yFract="0.71364058"
                           z3="8.32487"
                           zFract="0.32040173"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54186"
                           xFract="0.71362384"
                           y3="1.8247"
                           yFract="0.23496613"
                           z3="8.2578"
                           zFract="0.31782039"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80966"
                           xFract="0.74810837"
                           y3="6.58742"
                           yFract="0.84826032"
                           z3="10.03847"
                           zFract="0.38635356"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14084"
                           xFract="0.53321487"
                           y3="3.99424"
                           yFract="0.51433722"
                           z3="8.38837"
                           zFract="0.32284567"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60206"
                           xFract="0.46383631"
                           y3="0.00662"
                           yFract="0.00085246"
                           z3="8.58936"
                           zFract="0.33058124"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46297"
                           xFract="0.96100466"
                           y3="4.14939"
                           yFract="0.53431585"
                           z3="8.25215"
                           zFract="0.31760293"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07871"
                           xFract="0.01013547"
                           y3="0.03119"
                           yFract="0.00401633"
                           z3="8.56229"
                           zFract="0.32953938"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85596"
                           xFract="0.23899148"
                           y3="2.16993"
                           yFract="0.27942131"
                           z3="10.90608"
                           zFract="0.41974552"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78103"
                           xFract="0.22934276"
                           y3="6.0174"
                           yFract="0.774859"
                           z3="11.10145"
                           zFract="0.42726478"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.64965"
                           xFract="0.46996446"
                           y3="3.97212"
                           yFract="0.51148884"
                           z3="11.08105"
                           zFract="0.42647964"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59396"
                           xFract="0.97787221"
                           y3="3.98302"
                           yFract="0.51289243"
                           z3="11.08501"
                           zFract="0.42663205"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.8347"
                           xFract="0.23625383"
                           y3="4.0106"
                           yFract="0.5164439"
                           z3="11.66286"
                           zFract="0.44887194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76037"
                           xFract="0.22668238"
                           y3="3.99728"
                           yFract="0.51472868"
                           z3="6.85393"
                           zFract="0.26378923"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90168"
                           xFract="0.24487883"
                           y3="7.68491"
                           yFract="0.98958382"
                           z3="6.9609"
                           zFract="0.26790621"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7801"
                           xFract="0.74430194"
                           y3="3.52295"
                           yFract="0.45364933"
                           z3="6.77453"
                           zFract="0.26073334"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.67323"
                           xFract="0.73054032"
                           y3="7.60588"
                           yFract="0.97940714"
                           z3="6.73901"
                           zFract="0.25936627"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56388"
                           xFract="0.45891988"
                           y3="1.9771"
                           yFract="0.25459064"
                           z3="9.64262"
                           zFract="0.37111836"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78086"
                           xFract="0.48686034"
                           y3="5.6399"
                           yFract="0.72624842"
                           z3="9.78769"
                           zFract="0.37670172"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.64986"
                           xFract="0.98507044"
                           y3="2.23192"
                           yFract="0.28740374"
                           z3="9.84604"
                           zFract="0.37894745"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09768"
                           xFract="0.01257823"
                           y3="5.88001"
                           yFract="0.75716732"
                           z3="9.85314"
                           zFract="0.37922071"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.76882"
                           xFract="0.22777048"
                           y3="2.05256"
                           yFract="0.26430761"
                           z3="5.51504"
                           zFract="0.21225897"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87746"
                           xFract="0.24176002"
                           y3="5.78732"
                           yFract="0.74523166"
                           z3="5.51932"
                           zFract="0.2124237"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75851"
                           xFract="0.7415218"
                           y3="1.74583"
                           yFract="0.22481006"
                           z3="5.47717"
                           zFract="0.21080146"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68597"
                           xFract="0.73218084"
                           y3="5.52494"
                           yFract="0.71144505"
                           z3="5.51804"
                           zFract="0.21237444"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90361"
                           xFract="0.50266682"
                           y3="3.80255"
                           yFract="0.48965335"
                           z3="5.47829"
                           zFract="0.21084457"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63556"
                           xFract="0.46815009"
                           y3="7.68561"
                           yFract="0.98967396"
                           z3="5.56479"
                           zFract="0.21417372"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61992"
                           xFract="0.98121507"
                           y3="3.76867"
                           yFract="0.48529063"
                           z3="5.32329"
                           zFract="0.20487903"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62584"
                           xFract="0.98197739"
                           y3="7.61823"
                           yFract="0.98099745"
                           z3="5.69501"
                           zFract="0.21918553"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98638"
                           xFract="0.25578562"
                           y3="2.02004"
                           yFract="0.26012001"
                           z3="8.04986"
                           zFract="0.30981734"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9075"
                           xFract="0.24562827"
                           y3="5.54092"
                           yFract="0.71350279"
                           z3="8.32532"
                           zFract="0.32041905"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53778"
                           xFract="0.71309846"
                           y3="1.82021"
                           yFract="0.23438796"
                           z3="8.26069"
                           zFract="0.31793162"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80313"
                           xFract="0.74726751"
                           y3="6.58875"
                           yFract="0.84843158"
                           z3="10.03812"
                           zFract="0.38634009"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14613"
                           xFract="0.53389606"
                           y3="3.99329"
                           yFract="0.51421489"
                           z3="8.39182"
                           zFract="0.32297845"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59762"
                           xFract="0.46326457"
                           y3="0.01187"
                           yFract="0.0015285"
                           z3="8.60258"
                           zFract="0.33109004"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46519"
                           xFract="0.96129053"
                           y3="4.14958"
                           yFract="0.53434031"
                           z3="8.25518"
                           zFract="0.31771955"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07547"
                           xFract="0.00971825"
                           y3="0.03906"
                           yFract="0.00502975"
                           z3="8.57379"
                           zFract="0.32998199"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85624"
                           xFract="0.23902753"
                           y3="2.17302"
                           yFract="0.27981921"
                           z3="10.89943"
                           zFract="0.41948958"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78053"
                           xFract="0.22927837"
                           y3="6.02733"
                           yFract="0.77613768"
                           z3="11.09978"
                           zFract="0.42720051"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.6564"
                           xFract="0.47083366"
                           y3="3.96445"
                           yFract="0.51050117"
                           z3="11.07562"
                           zFract="0.42627066"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59237"
                           xFract="0.97766747"
                           y3="3.9899"
                           yFract="0.51377836"
                           z3="11.08262"
                           zFract="0.42654007"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83589"
                           xFract="0.23640707"
                           y3="4.01045"
                           yFract="0.51642458"
                           z3="11.66087"
                           zFract="0.44879535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7605"
                           xFract="0.22669912"
                           y3="3.99762"
                           yFract="0.51477246"
                           z3="6.85279"
                           zFract="0.26374535"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90115"
                           xFract="0.24481058"
                           y3="7.6851"
                           yFract="0.98960828"
                           z3="6.96207"
                           zFract="0.26795124"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78105"
                           xFract="0.74442427"
                           y3="3.51996"
                           yFract="0.45326431"
                           z3="6.77406"
                           zFract="0.26071525"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.67548"
                           xFract="0.73083005"
                           y3="7.60675"
                           yFract="0.97951917"
                           z3="6.73407"
                           zFract="0.25917614"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56447"
                           xFract="0.45899585"
                           y3="1.9761"
                           yFract="0.25446187"
                           z3="9.64143"
                           zFract="0.37107256"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77927"
                           xFract="0.48665559"
                           y3="5.64066"
                           yFract="0.72634629"
                           z3="9.78951"
                           zFract="0.37677176"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6506"
                           xFract="0.98516573"
                           y3="2.23443"
                           yFract="0.28772696"
                           z3="9.84543"
                           zFract="0.37892397"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09693"
                           xFract="0.01248165"
                           y3="5.88062"
                           yFract="0.75724587"
                           z3="9.85477"
                           zFract="0.37928344"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.76488"
                           xFract="0.22726313"
                           y3="2.0516"
                           yFract="0.26418399"
                           z3="5.50886"
                           zFract="0.21202112"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8851"
                           xFract="0.24274383"
                           y3="5.78687"
                           yFract="0.74517371"
                           z3="5.52762"
                           zFract="0.21274314"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74898"
                           xFract="0.74029463"
                           y3="1.75079"
                           yFract="0.22544876"
                           z3="5.47587"
                           zFract="0.21075143"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6826"
                           xFract="0.73174689"
                           y3="5.53039"
                           yFract="0.71214685"
                           z3="5.52261"
                           zFract="0.21255032"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90067"
                           xFract="0.50228824"
                           y3="3.80397"
                           yFract="0.4898362"
                           z3="5.47998"
                           zFract="0.21090961"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63025"
                           xFract="0.46746633"
                           y3="7.68391"
                           yFract="0.98945505"
                           z3="5.5603"
                           zFract="0.21400091"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62791"
                           xFract="0.98224394"
                           y3="3.76927"
                           yFract="0.4853679"
                           z3="5.32925"
                           zFract="0.20510842"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62739"
                           xFract="0.98217698"
                           y3="7.62072"
                           yFract="0.98131809"
                           z3="5.69853"
                           zFract="0.21932101"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98414"
                           xFract="0.25549718"
                           y3="2.02415"
                           yFract="0.26064926"
                           z3="8.05367"
                           zFract="0.30996398"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92312"
                           xFract="0.24763965"
                           y3="5.54066"
                           yFract="0.71346931"
                           z3="8.32585"
                           zFract="0.32043945"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53395"
                           xFract="0.71260527"
                           y3="1.81585"
                           yFract="0.23382652"
                           z3="8.26381"
                           zFract="0.3180517"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79604"
                           xFract="0.74635453"
                           y3="6.58976"
                           yFract="0.84856164"
                           z3="10.03783"
                           zFract="0.38632893"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15116"
                           xFract="0.53454377"
                           y3="3.99239"
                           yFract="0.514099"
                           z3="8.39505"
                           zFract="0.32310277"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59287"
                           xFract="0.46265291"
                           y3="0.01649"
                           yFract="0.00212341"
                           z3="8.61572"
                           zFract="0.33159576"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46743"
                           xFract="0.96157897"
                           y3="4.14934"
                           yFract="0.53430941"
                           z3="8.25795"
                           zFract="0.31782616"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07274"
                           xFract="0.00936671"
                           y3="0.04661"
                           yFract="0.00600196"
                           z3="8.58498"
                           zFract="0.33041266"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85663"
                           xFract="0.23907775"
                           y3="2.17564"
                           yFract="0.28015658"
                           z3="10.8933"
                           zFract="0.41925365"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78094"
                           xFract="0.22933117"
                           y3="6.03714"
                           yFract="0.77740091"
                           z3="11.09846"
                           zFract="0.42714971"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.66355"
                           xFract="0.47175436"
                           y3="3.95624"
                           yFract="0.50944397"
                           z3="11.07053"
                           zFract="0.42607476"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59102"
                           xFract="0.97749363"
                           y3="3.99729"
                           yFract="0.51472997"
                           z3="11.08098"
                           zFract="0.42647695"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83698"
                           xFract="0.23654743"
                           y3="4.01034"
                           yFract="0.51641041"
                           z3="11.65868"
                           zFract="0.44871106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76067"
                           xFract="0.22672101"
                           y3="3.99781"
                           yFract="0.51479693"
                           z3="6.85163"
                           zFract="0.26370071"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90051"
                           xFract="0.24472817"
                           y3="7.68537"
                           yFract="0.98964305"
                           z3="6.96335"
                           zFract="0.26800051"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78195"
                           xFract="0.74454016"
                           y3="3.51704"
                           yFract="0.45288831"
                           z3="6.77369"
                           zFract="0.26070101"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.67775"
                           xFract="0.73112236"
                           y3="7.60766"
                           yFract="0.97963635"
                           z3="6.72935"
                           zFract="0.25899448"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56515"
                           xFract="0.45908342"
                           y3="1.97515"
                           yFract="0.25433954"
                           z3="9.64014"
                           zFract="0.37102292"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77769"
                           xFract="0.48645214"
                           y3="5.64152"
                           yFract="0.72645703"
                           z3="9.79138"
                           zFract="0.37684373"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65128"
                           xFract="0.98525329"
                           y3="2.23686"
                           yFract="0.28803987"
                           z3="9.84468"
                           zFract="0.37889511"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09606"
                           xFract="0.01236962"
                           y3="5.88125"
                           yFract="0.757327"
                           z3="9.85635"
                           zFract="0.37934425"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.76121"
                           xFract="0.22679054"
                           y3="2.05009"
                           yFract="0.26398954"
                           z3="5.50224"
                           zFract="0.21176634"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89255"
                           xFract="0.24370316"
                           y3="5.78629"
                           yFract="0.74509902"
                           z3="5.53572"
                           zFract="0.21305489"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7393"
                           xFract="0.73904813"
                           y3="1.75576"
                           yFract="0.22608875"
                           z3="5.4740"
                           zFract="0.21067945"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67946"
                           xFract="0.73134255"
                           y3="5.5366"
                           yFract="0.71294651"
                           z3="5.52715"
                           zFract="0.21272505"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89706"
                           xFract="0.50182338"
                           y3="3.80508"
                           yFract="0.48997914"
                           z3="5.48163"
                           zFract="0.21097311"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62532"
                           xFract="0.46683149"
                           y3="7.68237"
                           yFract="0.98925674"
                           z3="5.55538"
                           zFract="0.21381155"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63609"
                           xFract="0.98329728"
                           y3="3.7703"
                           yFract="0.48550053"
                           z3="5.33582"
                           zFract="0.20536128"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62978"
                           xFract="0.98248474"
                           y3="7.62311"
                           yFract="0.98162585"
                           z3="5.70116"
                           zFract="0.21942223"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98179"
                           xFract="0.25519457"
                           y3="2.02879"
                           yFract="0.26124675"
                           z3="8.05802"
                           zFract="0.3101314"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93897"
                           xFract="0.24968065"
                           y3="5.5412"
                           yFract="0.71353885"
                           z3="8.32645"
                           zFract="0.32046254"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53039"
                           xFract="0.71214685"
                           y3="1.81161"
                           yFract="0.23328054"
                           z3="8.2671"
                           zFract="0.31817832"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78843"
                           xFract="0.74537459"
                           y3="6.59042"
                           yFract="0.84864663"
                           z3="10.03758"
                           zFract="0.38631931"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15595"
                           xFract="0.53516058"
                           y3="3.99154"
                           yFract="0.51398954"
                           z3="8.39804"
                           zFract="0.32321785"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58784"
                           xFract="0.4620052"
                           y3="0.02048"
                           yFract="0.0026372"
                           z3="8.62873"
                           zFract="0.33209648"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46969"
                           xFract="0.96186999"
                           y3="4.14867"
                           yFract="0.53422313"
                           z3="8.26043"
                           zFract="0.31792161"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07053"
                           xFract="0.00908213"
                           y3="0.05381"
                           yFract="0.0069291"
                           z3="8.59585"
                           zFract="0.33083102"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8571"
                           xFract="0.23913827"
                           y3="2.17779"
                           yFract="0.28043344"
                           z3="10.88773"
                           zFract="0.41903928"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78226"
                           xFract="0.22950115"
                           y3="6.04682"
                           yFract="0.7786474"
                           z3="11.09749"
                           zFract="0.42711238"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.67104"
                           xFract="0.47271884"
                           y3="3.94752"
                           yFract="0.5083211"
                           z3="11.0658"
                           zFract="0.42589271"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58994"
                           xFract="0.97735455"
                           y3="4.00521"
                           yFract="0.51574983"
                           z3="11.0801"
                           zFract="0.42644308"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83798"
                           xFract="0.2366762"
                           y3="4.01029"
                           yFract="0.51640398"
                           z3="11.65628"
                           zFract="0.44861869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76088"
                           xFract="0.22674805"
                           y3="3.99785"
                           yFract="0.51480208"
                           z3="6.85045"
                           zFract="0.26365529"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89975"
                           xFract="0.2446303"
                           y3="7.68573"
                           yFract="0.98968941"
                           z3="6.96474"
                           zFract="0.26805401"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78281"
                           xFract="0.74465091"
                           y3="3.51418"
                           yFract="0.45252002"
                           z3="6.77343"
                           zFract="0.260691"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.68004"
                           xFract="0.73141724"
                           y3="7.60859"
                           yFract="0.97975611"
                           z3="6.72484"
                           zFract="0.2588209"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56591"
                           xFract="0.45918128"
                           y3="1.97425"
                           yFract="0.25422365"
                           z3="9.63875"
                           zFract="0.37096942"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77614"
                           xFract="0.48625254"
                           y3="5.6425"
                           yFract="0.72658322"
                           z3="9.79329"
                           zFract="0.37691724"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65191"
                           xFract="0.98533441"
                           y3="2.23921"
                           yFract="0.28834248"
                           z3="9.8438"
                           zFract="0.37886124"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09507"
                           xFract="0.01224214"
                           y3="5.88192"
                           yFract="0.75741327"
                           z3="9.8579"
                           zFract="0.37940391"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.75781"
                           xFract="0.22635273"
                           y3="2.04801"
                           yFract="0.2637217"
                           z3="5.49522"
                           zFract="0.21149616"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89978"
                           xFract="0.24463417"
                           y3="5.78559"
                           yFract="0.74500889"
                           z3="5.54359"
                           zFract="0.21335779"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7295"
                           xFract="0.73778619"
                           y3="1.76069"
                           yFract="0.22672358"
                           z3="5.47151"
                           zFract="0.21058362"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67658"
                           xFract="0.7309717"
                           y3="5.54356"
                           yFract="0.71384275"
                           z3="5.53163"
                           zFract="0.21289748"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8928"
                           xFract="0.50127482"
                           y3="3.8059"
                           yFract="0.49008473"
                           z3="5.48322"
                           zFract="0.21103431"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6208"
                           xFract="0.46624945"
                           y3="7.68103"
                           yFract="0.98908419"
                           z3="5.55005"
                           zFract="0.21360641"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.64442"
                           xFract="0.98436993"
                           y3="3.77175"
                           yFract="0.48568724"
                           z3="5.34299"
                           zFract="0.20563723"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63303"
                           xFract="0.98290324"
                           y3="7.62539"
                           yFract="0.98191944"
                           z3="5.70287"
                           zFract="0.21948804"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9793"
                           xFract="0.25487393"
                           y3="2.0339"
                           yFract="0.26190476"
                           z3="8.06284"
                           zFract="0.3103169"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95497"
                           xFract="0.25174097"
                           y3="5.54256"
                           yFract="0.71371398"
                           z3="8.32711"
                           zFract="0.32048794"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52713"
                           xFract="0.71172706"
                           y3="1.80752"
                           yFract="0.23275387"
                           z3="8.27051"
                           zFract="0.31830956"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78034"
                           xFract="0.74433284"
                           y3="6.59073"
                           yFract="0.84868655"
                           z3="10.03736"
                           zFract="0.38631084"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16056"
                           xFract="0.5357542"
                           y3="3.99072"
                           yFract="0.51388395"
                           z3="8.40074"
                           zFract="0.32332176"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58246"
                           xFract="0.46131242"
                           y3="0.0238"
                           yFract="0.00306472"
                           z3="8.64156"
                           zFract="0.33259027"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.47198"
                           xFract="0.96216488"
                           y3="4.1476"
                           yFract="0.53408535"
                           z3="8.2626"
                           zFract="0.31800513"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06884"
                           xFract="0.00886451"
                           y3="0.06066"
                           yFract="0.00781117"
                           z3="8.60638"
                           zFract="0.33123629"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85762"
                           xFract="0.23920523"
                           y3="2.17949"
                           yFract="0.28065235"
                           z3="10.88277"
                           zFract="0.41884838"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78444"
                           xFract="0.22978186"
                           y3="6.05636"
                           yFract="0.77987587"
                           z3="11.09687"
                           zFract="0.42708851"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.67882"
                           xFract="0.47372067"
                           y3="3.93829"
                           yFract="0.50713256"
                           z3="11.06148"
                           zFract="0.42572645"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58912"
                           xFract="0.97724896"
                           y3="4.01362"
                           yFract="0.51683278"
                           z3="11.0800"
                           zFract="0.42643923"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83889"
                           xFract="0.23679338"
                           y3="4.01029"
                           yFract="0.51640398"
                           z3="11.65368"
                           zFract="0.44851862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76113"
                           xFract="0.22678024"
                           y3="3.99774"
                           yFract="0.51478792"
                           z3="6.84926"
                           zFract="0.26360949"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89887"
                           xFract="0.24451698"
                           y3="7.68618"
                           yFract="0.98974735"
                           z3="6.96625"
                           zFract="0.26811212"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78362"
                           xFract="0.74475521"
                           y3="3.51139"
                           yFract="0.45216076"
                           z3="6.77328"
                           zFract="0.26068523"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.68235"
                           xFract="0.7317147"
                           y3="7.60956"
                           yFract="0.97988102"
                           z3="6.72053"
                           zFract="0.25865502"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56676"
                           xFract="0.45929074"
                           y3="1.97341"
                           yFract="0.25411548"
                           z3="9.63726"
                           zFract="0.37091207"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77461"
                           xFract="0.48605553"
                           y3="5.6436"
                           yFract="0.72672487"
                           z3="9.79526"
                           zFract="0.37699306"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65249"
                           xFract="0.9854091"
                           y3="2.24149"
                           yFract="0.28863607"
                           z3="9.84277"
                           zFract="0.3788216"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09396"
                           xFract="0.0120992"
                           y3="5.88262"
                           yFract="0.75750341"
                           z3="9.85942"
                           zFract="0.37946241"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7547"
                           xFract="0.22595225"
                           y3="2.04537"
                           yFract="0.26338175"
                           z3="5.4878"
                           zFract="0.21121058"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90676"
                           xFract="0.24553298"
                           y3="5.78481"
                           yFract="0.74490844"
                           z3="5.55118"
                           zFract="0.2136499"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71964"
                           xFract="0.73651652"
                           y3="1.76557"
                           yFract="0.22735198"
                           z3="5.46841"
                           zFract="0.21046431"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67397"
                           xFract="0.73063561"
                           y3="5.55121"
                           yFract="0.71482783"
                           z3="5.53602"
                           zFract="0.21306644"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88789"
                           xFract="0.50064256"
                           y3="3.80642"
                           yFract="0.49015169"
                           z3="5.48474"
                           zFract="0.21109281"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.61673"
                           xFract="0.46572536"
                           y3="7.6799"
                           yFract="0.98893868"
                           z3="5.54434"
                           zFract="0.21338665"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65285"
                           xFract="0.98545546"
                           y3="3.77362"
                           yFract="0.48592804"
                           z3="5.35075"
                           zFract="0.2059359"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63712"
                           xFract="0.98342991"
                           y3="7.62757"
                           yFract="0.98220016"
                           z3="5.70366"
                           zFract="0.21951845"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97665"
                           xFract="0.25453269"
                           y3="2.0395"
                           yFract="0.26262587"
                           z3="8.06808"
                           zFract="0.31051858"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97106"
                           xFract="0.25381287"
                           y3="5.54473"
                           yFract="0.71399341"
                           z3="8.32779"
                           zFract="0.32051411"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52418"
                           xFract="0.71134719"
                           y3="1.80357"
                           yFract="0.23224523"
                           z3="8.27399"
                           zFract="0.3184435"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77182"
                           xFract="0.74323573"
                           y3="6.59068"
                           yFract="0.84868011"
                           z3="10.03717"
                           zFract="0.38630353"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16501"
                           xFract="0.53632723"
                           y3="3.98993"
                           yFract="0.51378222"
                           z3="8.40313"
                           zFract="0.32341375"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57673"
                           xFract="0.46057457"
                           y3="0.02643"
                           yFract="0.00340338"
                           z3="8.65416"
                           zFract="0.33307521"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4743"
                           xFract="0.96246362"
                           y3="4.14613"
                           yFract="0.53389606"
                           z3="8.26445"
                           zFract="0.31807633"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06768"
                           xFract="0.00871514"
                           y3="0.06714"
                           yFract="0.0086456"
                           z3="8.61658"
                           zFract="0.33162886"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85817"
                           xFract="0.23927606"
                           y3="2.18075"
                           yFract="0.2808146"
                           z3="10.87842"
                           zFract="0.41868096"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7875"
                           xFract="0.2301759"
                           y3="6.06573"
                           yFract="0.78108244"
                           z3="11.09658"
                           zFract="0.42707735"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.68687"
                           xFract="0.47475727"
                           y3="3.92858"
                           yFract="0.5058822"
                           z3="11.05758"
                           zFract="0.42557635"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58857"
                           xFract="0.97717814"
                           y3="4.02254"
                           yFract="0.51798141"
                           z3="11.08068"
                           zFract="0.4264654"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.83973"
                           xFract="0.23690154"
                           y3="4.01034"
                           yFract="0.51641041"
                           z3="11.65086"
                           zFract="0.44841009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76142"
                           xFract="0.22681758"
                           y3="3.99747"
                           yFract="0.51475315"
                           z3="6.84807"
                           zFract="0.26356369"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89789"
                           xFract="0.24439079"
                           y3="7.68672"
                           yFract="0.98981689"
                           z3="6.96789"
                           zFract="0.26817524"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78437"
                           xFract="0.74485179"
                           y3="3.50867"
                           yFract="0.4518105"
                           z3="6.77326"
                           zFract="0.26068446"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.68468"
                           xFract="0.73201473"
                           y3="7.61056"
                           yFract="0.98000979"
                           z3="6.71643"
                           zFract="0.25849723"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56771"
                           xFract="0.45941307"
                           y3="1.97262"
                           yFract="0.25401375"
                           z3="9.63568"
                           zFract="0.37085126"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7731"
                           xFract="0.48586108"
                           y3="5.6448"
                           yFract="0.72687939"
                           z3="9.7973"
                           zFract="0.37707158"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65302"
                           xFract="0.98547735"
                           y3="2.24371"
                           yFract="0.28892194"
                           z3="9.8416"
                           zFract="0.37877657"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09274"
                           xFract="0.01194211"
                           y3="5.88337"
                           yFract="0.75759999"
                           z3="9.8609"
                           zFract="0.37951937"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.75188"
                           xFract="0.22558912"
                           y3="2.04213"
                           yFract="0.26296454"
                           z3="5.48002"
                           zFract="0.21091115"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91346"
                           xFract="0.24639574"
                           y3="5.78397"
                           yFract="0.74480028"
                           z3="5.55847"
                           zFract="0.21393048"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70976"
                           xFract="0.73524428"
                           y3="1.77037"
                           yFract="0.22797007"
                           z3="5.46467"
                           zFract="0.21032037"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67164"
                           xFract="0.73033557"
                           y3="5.55954"
                           yFract="0.71590049"
                           z3="5.5403"
                           zFract="0.21323116"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88237"
                           xFract="0.49993175"
                           y3="3.80663"
                           yFract="0.49017873"
                           z3="5.48617"
                           zFract="0.21114785"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6131"
                           xFract="0.46525793"
                           y3="7.6790"
                           yFract="0.98882279"
                           z3="5.53826"
                           zFract="0.21315265"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66137"
                           xFract="0.98655258"
                           y3="3.77594"
                           yFract="0.48622679"
                           z3="5.35908"
                           zFract="0.20625649"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64204"
                           xFract="0.98406346"
                           y3="7.62965"
                           yFract="0.982468"
                           z3="5.70352"
                           zFract="0.21951306"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97381"
                           xFract="0.25416699"
                           y3="2.04558"
                           yFract="0.26340879"
                           z3="8.07368"
                           zFract="0.31073411"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98714"
                           xFract="0.25588349"
                           y3="5.54772"
                           yFract="0.71437843"
                           z3="8.32848"
                           zFract="0.32054067"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52158"
                           xFract="0.71101239"
                           y3="1.79976"
                           yFract="0.23175462"
                           z3="8.27749"
                           zFract="0.3185782"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76291"
                           xFract="0.74208839"
                           y3="6.59025"
                           yFract="0.84862474"
                           z3="10.03699"
                           zFract="0.3862966"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16934"
                           xFract="0.5368848"
                           y3="3.98916"
                           yFract="0.51368307"
                           z3="8.40517"
                           zFract="0.32349226"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57064"
                           xFract="0.45979036"
                           y3="0.02837"
                           yFract="0.0036532"
                           z3="8.66651"
                           zFract="0.33355053"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.47667"
                           xFract="0.96276881"
                           y3="4.14429"
                           yFract="0.53365912"
                           z3="8.26595"
                           zFract="0.31813406"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06706"
                           xFract="0.0086353"
                           y3="0.07322"
                           yFract="0.00942852"
                           z3="8.62641"
                           zFract="0.33200719"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85868"
                           xFract="0.23934173"
                           y3="2.18159"
                           yFract="0.28092276"
                           z3="10.87471"
                           zFract="0.41853818"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7914"
                           xFract="0.2306781"
                           y3="6.07495"
                           yFract="0.7822697"
                           z3="11.09661"
                           zFract="0.42707851"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.69513"
                           xFract="0.47582091"
                           y3="3.91841"
                           yFract="0.50457261"
                           z3="11.0541"
                           zFract="0.42544241"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.5883"
                           xFract="0.97714337"
                           y3="4.03194"
                           yFract="0.51919184"
                           z3="11.08213"
                           zFract="0.42652121"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.8405"
                           xFract="0.2370007"
                           y3="4.01045"
                           yFract="0.51642458"
                           z3="11.64781"
                           zFract="0.4482927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76176"
                           xFract="0.22686137"
                           y3="3.99705"
                           yFract="0.51469907"
                           z3="6.84688"
                           zFract="0.26351789"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89681"
                           xFract="0.24425172"
                           y3="7.68735"
                           yFract="0.98989801"
                           z3="6.96966"
                           zFract="0.26824336"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78506"
                           xFract="0.74494064"
                           y3="3.50602"
                           yFract="0.45146926"
                           z3="6.77338"
                           zFract="0.26068908"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.68703"
                           xFract="0.73231734"
                           y3="7.61161"
                           yFract="0.98014499"
                           z3="6.71252"
                           zFract="0.25834674"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56877"
                           xFract="0.45954956"
                           y3="1.9719"
                           yFract="0.25392104"
                           z3="9.6340"
                           zFract="0.3707866"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77161"
                           xFract="0.48566922"
                           y3="5.64611"
                           yFract="0.72704808"
                           z3="9.7994"
                           zFract="0.3771524"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65349"
                           xFract="0.98553787"
                           y3="2.24587"
                           yFract="0.28920008"
                           z3="9.84029"
                           zFract="0.37872615"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0914"
                           xFract="0.01176955"
                           y3="5.88416"
                           yFract="0.75770172"
                           z3="9.86236"
                           zFract="0.37957556"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74937"
                           xFract="0.22526591"
                           y3="2.03828"
                           yFract="0.26246877"
                           z3="5.47189"
                           zFract="0.21059825"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91985"
                           xFract="0.24721857"
                           y3="5.7831"
                           yFract="0.74468825"
                           z3="5.56541"
                           zFract="0.21419758"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6999"
                           xFract="0.73397461"
                           y3="1.77506"
                           yFract="0.228574"
                           z3="5.46031"
                           zFract="0.21015256"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6696"
                           xFract="0.73007288"
                           y3="5.56849"
                           yFract="0.71705298"
                           z3="5.54447"
                           zFract="0.21339165"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87627"
                           xFract="0.49914626"
                           y3="3.80654"
                           yFract="0.49016714"
                           z3="5.48751"
                           zFract="0.21119942"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60994"
                           xFract="0.46485101"
                           y3="7.67835"
                           yFract="0.98873909"
                           z3="5.53183"
                           zFract="0.21290518"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66992"
                           xFract="0.98765356"
                           y3="3.77872"
                           yFract="0.48658477"
                           z3="5.36796"
                           zFract="0.20659826"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64778"
                           xFract="0.9848026"
                           y3="7.63164"
                           yFract="0.98272425"
                           z3="5.70245"
                           zFract="0.21947188"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97075"
                           xFract="0.25377295"
                           y3="2.05213"
                           yFract="0.26425223"
                           z3="8.07959"
                           zFract="0.31096157"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00315"
                           xFract="0.25794509"
                           y3="5.55153"
                           yFract="0.71486904"
                           z3="8.32914"
                           zFract="0.32056607"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51936"
                           xFract="0.71072652"
                           y3="1.79613"
                           yFract="0.23128718"
                           z3="8.28095"
                           zFract="0.31871137"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75367"
                           xFract="0.74089856"
                           y3="6.58946"
                           yFract="0.84852301"
                           z3="10.03679"
                           zFract="0.3862889"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.17357"
                           xFract="0.5374295"
                           y3="3.98842"
                           yFract="0.51358778"
                           z3="8.40683"
                           zFract="0.32355615"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56415"
                           xFract="0.45895465"
                           y3="0.02959"
                           yFract="0.0038103"
                           z3="8.67856"
                           zFract="0.3340143"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4791"
                           xFract="0.96308172"
                           y3="4.14206"
                           yFract="0.53337196"
                           z3="8.2671"
                           zFract="0.31817832"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06699"
                           xFract="0.00862628"
                           y3="0.0789"
                           yFract="0.01015993"
                           z3="8.63583"
                           zFract="0.33236974"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85912"
                           xFract="0.23939839"
                           y3="2.18202"
                           yFract="0.28097813"
                           z3="10.87169"
                           zFract="0.41842194"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79614"
                           xFract="0.23128847"
                           y3="6.08397"
                           yFract="0.7834312"
                           z3="11.09693"
                           zFract="0.42709082"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.70358"
                           xFract="0.47690901"
                           y3="3.90782"
                           yFract="0.50320894"
                           z3="11.05108"
                           zFract="0.42532618"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58831"
                           xFract="0.97714466"
                           y3="4.04176"
                           yFract="0.52045636"
                           z3="11.08437"
                           zFract="0.42660742"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84122"
                           xFract="0.23709341"
                           y3="4.01061"
                           yFract="0.51644518"
                           z3="11.64454"
                           zFract="0.44816685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76215"
                           xFract="0.22691159"
                           y3="3.99647"
                           yFract="0.51462438"
                           z3="6.8457"
                           zFract="0.26347248"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89562"
                           xFract="0.24409848"
                           y3="7.68808"
                           yFract="0.98999202"
                           z3="6.97156"
                           zFract="0.26831649"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7857"
                           xFract="0.74502305"
                           y3="3.50344"
                           yFract="0.45113704"
                           z3="6.77364"
                           zFract="0.26069908"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.6894"
                           xFract="0.73262252"
                           y3="7.6127"
                           yFract="0.98028535"
                           z3="6.70883"
                           zFract="0.25820472"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.56993"
                           xFract="0.45969894"
                           y3="1.97124"
                           yFract="0.25383605"
                           z3="9.63225"
                           zFract="0.37071925"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77015"
                           xFract="0.48548121"
                           y3="5.64753"
                           yFract="0.72723094"
                           z3="9.80158"
                           zFract="0.3772363"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65392"
                           xFract="0.98559324"
                           y3="2.24797"
                           yFract="0.2894705"
                           z3="9.83885"
                           zFract="0.37867073"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08994"
                           xFract="0.01158155"
                           y3="5.8850"
                           yFract="0.75780988"
                           z3="9.8638"
                           zFract="0.37963098"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74717"
                           xFract="0.22498262"
                           y3="2.03382"
                           yFract="0.26189446"
                           z3="5.46345"
                           zFract="0.21027341"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92589"
                           xFract="0.24799634"
                           y3="5.78221"
                           yFract="0.74457364"
                           z3="5.57197"
                           zFract="0.21445006"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69012"
                           xFract="0.73271524"
                           y3="1.77961"
                           yFract="0.22915991"
                           z3="5.45534"
                           zFract="0.20996128"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66788"
                           xFract="0.7298514"
                           y3="5.57801"
                           yFract="0.71827886"
                           z3="5.54854"
                           zFract="0.2135483"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8696"
                           xFract="0.49828736"
                           y3="3.80614"
                           yFract="0.49011564"
                           z3="5.48876"
                           zFract="0.21124753"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60725"
                           xFract="0.46450462"
                           y3="7.67795"
                           yFract="0.98868758"
                           z3="5.52507"
                           zFract="0.212645"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.67849"
                           xFract="0.98875711"
                           y3="3.78194"
                           yFract="0.48699941"
                           z3="5.37733"
                           zFract="0.20695889"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6543"
                           xFract="0.98564217"
                           y3="7.63356"
                           yFract="0.98297149"
                           z3="5.70046"
                           zFract="0.21939529"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96745"
                           xFract="0.25334801"
                           y3="2.05911"
                           yFract="0.26515105"
                           z3="8.08573"
                           zFract="0.31119788"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01903"
                           xFract="0.25998996"
                           y3="5.55614"
                           yFract="0.71546267"
                           z3="8.32974"
                           zFract="0.32058916"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51755"
                           xFract="0.71049345"
                           y3="1.79267"
                           yFract="0.23084164"
                           z3="8.28433"
                           zFract="0.31884146"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74417"
                           xFract="0.73967524"
                           y3="6.58831"
                           yFract="0.84837493"
                           z3="10.03657"
                           zFract="0.38628043"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.17774"
                           xFract="0.53796647"
                           y3="3.98768"
                           yFract="0.51349249"
                           z3="8.40806"
                           zFract="0.32360349"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55726"
                           xFract="0.45806742"
                           y3="0.03007"
                           yFract="0.00387211"
                           z3="8.69026"
                           zFract="0.3344646"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48158"
                           xFract="0.96340107"
                           y3="4.13949"
                           yFract="0.53304103"
                           z3="8.26787"
                           zFract="0.31820795"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06748"
                           xFract="0.00868938"
                           y3="0.08416"
                           yFract="0.01083726"
                           z3="8.64485"
                           zFract="0.3327169"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85945"
                           xFract="0.23944088"
                           y3="2.18206"
                           yFract="0.28098329"
                           z3="10.86938"
                           zFract="0.41833304"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80165"
                           xFract="0.23199799"
                           y3="6.09274"
                           yFract="0.78456051"
                           z3="11.09752"
                           zFract="0.42711353"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.71217"
                           xFract="0.47801514"
                           y3="3.89682"
                           yFract="0.50179247"
                           z3="11.04851"
                           zFract="0.42522727"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58864"
                           xFract="0.97718715"
                           y3="4.0520"
                           yFract="0.52177496"
                           z3="11.08737"
                           zFract="0.42672288"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84189"
                           xFract="0.23717969"
                           y3="4.01083"
                           yFract="0.51647351"
                           z3="11.64103"
                           zFract="0.44803176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7626"
                           xFract="0.22696953"
                           y3="3.99573"
                           yFract="0.51452909"
                           z3="6.84452"
                           zFract="0.26342706"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89433"
                           xFract="0.24393237"
                           y3="7.6889"
                           yFract="0.99009761"
                           z3="6.97361"
                           zFract="0.26839539"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78627"
                           xFract="0.74509645"
                           y3="3.50094"
                           yFract="0.45081511"
                           z3="6.77406"
                           zFract="0.26071525"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.69178"
                           xFract="0.732929"
                           y3="7.61383"
                           yFract="0.98043086"
                           z3="6.70534"
                           zFract="0.2580704"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57121"
                           xFract="0.45986376"
                           y3="1.97066"
                           yFract="0.25376136"
                           z3="9.63041"
                           zFract="0.37064843"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7687"
                           xFract="0.4852945"
                           y3="5.64905"
                           yFract="0.72742667"
                           z3="9.80384"
                           zFract="0.37732329"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65429"
                           xFract="0.98564089"
                           y3="2.25002"
                           yFract="0.28973448"
                           z3="9.83727"
                           zFract="0.37860992"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08837"
                           xFract="0.01137938"
                           y3="5.88589"
                           yFract="0.75792449"
                           z3="9.86523"
                           zFract="0.37968602"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7453"
                           xFract="0.22474182"
                           y3="2.02874"
                           yFract="0.26124031"
                           z3="5.45474"
                           zFract="0.20993819"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93157"
                           xFract="0.24872776"
                           y3="5.78132"
                           yFract="0.74445904"
                           z3="5.57814"
                           zFract="0.21468752"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68046"
                           xFract="0.73147132"
                           y3="1.7840"
                           yFract="0.22972521"
                           z3="5.44976"
                           zFract="0.20974652"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66648"
                           xFract="0.72967112"
                           y3="5.58803"
                           yFract="0.71956914"
                           z3="5.55247"
                           zFract="0.21369955"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86241"
                           xFract="0.49736151"
                           y3="3.80547"
                           yFract="0.49002936"
                           z3="5.48992"
                           zFract="0.21129217"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60504"
                           xFract="0.46422004"
                           y3="7.67781"
                           yFract="0.98866955"
                           z3="5.51801"
                           zFract="0.21237328"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68702"
                           xFract="0.98985552"
                           y3="3.78561"
                           yFract="0.48747199"
                           z3="5.38717"
                           zFract="0.2073376"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66158"
                           xFract="0.98657962"
                           y3="7.6354"
                           yFract="0.98320843"
                           z3="5.69754"
                           zFract="0.2192829"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96388"
                           xFract="0.25288831"
                           y3="2.06652"
                           yFract="0.26610523"
                           z3="8.09204"
                           zFract="0.31144073"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03468"
                           xFract="0.2620052"
                           y3="5.56154"
                           yFract="0.71615803"
                           z3="8.3302"
                           zFract="0.32060687"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51619"
                           xFract="0.71031832"
                           y3="1.78939"
                           yFract="0.23041927"
                           z3="8.28756"
                           zFract="0.31896577"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7345"
                           xFract="0.73843004"
                           y3="6.58678"
                           yFract="0.84817791"
                           z3="10.03631"
                           zFract="0.38627043"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.18188"
                           xFract="0.53849958"
                           y3="3.98695"
                           yFract="0.51339849"
                           z3="8.40883"
                           zFract="0.32363312"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.54996"
                           xFract="0.4571274"
                           y3="0.02981"
                           yFract="0.00383863"
                           z3="8.70157"
                           zFract="0.33489989"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48413"
                           xFract="0.96372943"
                           y3="4.1366"
                           yFract="0.53266888"
                           z3="8.26827"
                           zFract="0.31822335"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06852"
                           xFract="0.0088233"
                           y3="0.08896"
                           yFract="0.01145536"
                           z3="8.65344"
                           zFract="0.3330475"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85963"
                           xFract="0.23946406"
                           y3="2.18171"
                           yFract="0.28093822"
                           z3="10.86782"
                           zFract="0.418273"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80791"
                           xFract="0.23280409"
                           y3="6.10123"
                           yFract="0.78565376"
                           z3="11.09836"
                           zFract="0.42714586"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.72089"
                           xFract="0.47913802"
                           y3="3.88546"
                           yFract="0.50032965"
                           z3="11.04641"
                           zFract="0.42514644"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.58929"
                           xFract="0.97727085"
                           y3="4.06265"
                           yFract="0.52314636"
                           z3="11.09113"
                           zFract="0.4268676"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84253"
                           xFract="0.2372621"
                           y3="4.01111"
                           yFract="0.51650957"
                           z3="11.63728"
                           zFract="0.44788743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76311"
                           xFract="0.22703521"
                           y3="3.99484"
                           yFract="0.51441448"
                           z3="6.84336"
                           zFract="0.26338242"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89294"
                           xFract="0.24375338"
                           y3="7.68982"
                           yFract="0.99021608"
                           z3="6.9758"
                           zFract="0.26847967"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78676"
                           xFract="0.74515955"
                           y3="3.49852"
                           yFract="0.45050349"
                           z3="6.77463"
                           zFract="0.26073719"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.69418"
                           xFract="0.73323804"
                           y3="7.61502"
                           yFract="0.9805841"
                           z3="6.70205"
                           zFract="0.25794378"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57259"
                           xFract="0.46004146"
                           y3="1.97014"
                           yFract="0.2536944"
                           z3="9.6285"
                           zFract="0.37057492"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76728"
                           xFract="0.48511164"
                           y3="5.65067"
                           yFract="0.72763527"
                           z3="9.80618"
                           zFract="0.37741335"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65462"
                           xFract="0.98568338"
                           y3="2.25202"
                           yFract="0.28999202"
                           z3="9.83557"
                           zFract="0.37854449"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08669"
                           xFract="0.01116305"
                           y3="5.88683"
                           yFract="0.75804553"
                           z3="9.86665"
                           zFract="0.37974067"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74377"
                           xFract="0.2245448"
                           y3="2.02306"
                           yFract="0.2605089"
                           z3="5.44579"
                           zFract="0.20959373"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93684"
                           xFract="0.24940637"
                           y3="5.78048"
                           yFract="0.74435087"
                           z3="5.58389"
                           zFract="0.21490882"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67099"
                           xFract="0.73025187"
                           y3="1.7882"
                           yFract="0.23026604"
                           z3="5.44364"
                           zFract="0.20951098"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66542"
                           xFract="0.72953463"
                           y3="5.5985"
                           yFract="0.72091736"
                           z3="5.55626"
                           zFract="0.21384542"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85474"
                           xFract="0.49637384"
                           y3="3.80453"
                           yFract="0.48990832"
                           z3="5.49101"
                           zFract="0.21133412"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60333"
                           xFract="0.46399985"
                           y3="7.67794"
                           yFract="0.98868629"
                           z3="5.5107"
                           zFract="0.21209194"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69547"
                           xFract="0.99094362"
                           y3="3.78973"
                           yFract="0.48800252"
                           z3="5.3974"
                           zFract="0.20773133"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66957"
                           xFract="0.98760849"
                           y3="7.63716"
                           yFract="0.98343506"
                           z3="5.69368"
                           zFract="0.21913434"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96004"
                           xFract="0.25239383"
                           y3="2.07433"
                           yFract="0.26711092"
                           z3="8.09847"
                           zFract="0.31168821"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04999"
                           xFract="0.26397667"
                           y3="5.56771"
                           yFract="0.71695254"
                           z3="8.33047"
                           zFract="0.32061726"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51528"
                           xFract="0.71020114"
                           y3="1.78629"
                           yFract="0.23002009"
                           z3="8.2906"
                           zFract="0.31908277"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.72473"
                           xFract="0.73717196"
                           y3="6.58488"
                           yFract="0.84793325"
                           z3="10.03602"
                           zFract="0.38625927"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.18601"
                           xFract="0.53903139"
                           y3="3.9862"
                           yFract="0.51330191"
                           z3="8.40912"
                           zFract="0.32364429"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.54227"
                           xFract="0.45613717"
                           y3="0.0288"
                           yFract="0.00370857"
                           z3="8.71245"
                           zFract="0.33531864"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48676"
                           xFract="0.96406809"
                           y3="4.13339"
                           yFract="0.53225553"
                           z3="8.2683"
                           zFract="0.3182245"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0701"
                           xFract="0.00902676"
                           y3="0.09329"
                           yFract="0.01201293"
                           z3="8.66157"
                           zFract="0.3333604"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85964"
                           xFract="0.23946535"
                           y3="2.18099"
                           yFract="0.2808455"
                           z3="10.86702"
                           zFract="0.41824221"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81484"
                           xFract="0.23369646"
                           y3="6.1094"
                           yFract="0.78670581"
                           z3="11.0994"
                           zFract="0.42718589"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7297"
                           xFract="0.48027248"
                           y3="3.87374"
                           yFract="0.49882047"
                           z3="11.04477"
                           zFract="0.42508332"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59028"
                           xFract="0.97739834"
                           y3="4.07368"
                           yFract="0.52456669"
                           z3="11.09561"
                           zFract="0.42704002"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84314"
                           xFract="0.23734065"
                           y3="4.01145"
                           yFract="0.51655335"
                           z3="11.63328"
                           zFract="0.44773348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76368"
                           xFract="0.2271086"
                           y3="3.99379"
                           yFract="0.51427928"
                           z3="6.84223"
                           zFract="0.26333893"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89146"
                           xFract="0.2435628"
                           y3="7.69084"
                           yFract="0.99034742"
                           z3="6.97814"
                           zFract="0.26856974"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78719"
                           xFract="0.74521492"
                           y3="3.49619"
                           yFract="0.45020346"
                           z3="6.77536"
                           zFract="0.26076528"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.6966"
                           xFract="0.73354967"
                           y3="7.61626"
                           yFract="0.98074377"
                           z3="6.69898"
                           zFract="0.25782562"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57409"
                           xFract="0.46023462"
                           y3="1.96971"
                           yFract="0.25363903"
                           z3="9.62652"
                           zFract="0.37049872"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76588"
                           xFract="0.48493137"
                           y3="5.65239"
                           yFract="0.72785676"
                           z3="9.80862"
                           zFract="0.37750725"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65491"
                           xFract="0.98572072"
                           y3="2.25398"
                           yFract="0.2902444"
                           z3="9.83373"
                           zFract="0.37847367"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0849"
                           xFract="0.01093255"
                           y3="5.88783"
                           yFract="0.7581743"
                           z3="9.86805"
                           zFract="0.37979455"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7426"
                           xFract="0.22439414"
                           y3="2.01677"
                           yFract="0.25969894"
                           z3="5.43666"
                           zFract="0.20924234"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9417"
                           xFract="0.25003219"
                           y3="5.77969"
                           yFract="0.74424914"
                           z3="5.5892"
                           zFract="0.21511319"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66177"
                           xFract="0.72906462"
                           y3="1.79215"
                           yFract="0.23077468"
                           z3="5.43701"
                           zFract="0.20925581"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6647"
                           xFract="0.72944191"
                           y3="5.60937"
                           yFract="0.72231708"
                           z3="5.55987"
                           zFract="0.21398436"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84664"
                           xFract="0.49533081"
                           y3="3.80332"
                           yFract="0.4897525"
                           z3="5.49201"
                           zFract="0.21137261"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60214"
                           xFract="0.46384661"
                           y3="7.67835"
                           yFract="0.98873909"
                           z3="5.50316"
                           zFract="0.21180174"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70379"
                           xFract="0.99201499"
                           y3="3.79429"
                           yFract="0.48858971"
                           z3="5.40796"
                           zFract="0.20813775"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67824"
                           xFract="0.98872492"
                           y3="7.63884"
                           yFract="0.98365139"
                           z3="5.68892"
                           zFract="0.21895114"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9559"
                           xFract="0.25186072"
                           y3="2.0825"
                           yFract="0.26816297"
                           z3="8.10498"
                           zFract="0.31193876"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.06485"
                           xFract="0.26589019"
                           y3="5.57464"
                           yFract="0.71784491"
                           z3="8.33053"
                           zFract="0.32061957"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51486"
                           xFract="0.71014706"
                           y3="1.78337"
                           yFract="0.22964408"
                           z3="8.29342"
                           zFract="0.3191913"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.71493"
                           xFract="0.73591002"
                           y3="6.58262"
                           yFract="0.84764223"
                           z3="10.03569"
                           zFract="0.38624657"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.19016"
                           xFract="0.53956579"
                           y3="3.98545"
                           yFract="0.51320534"
                           z3="8.40889"
                           zFract="0.32363543"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.53418"
                           xFract="0.45509542"
                           y3="0.02706"
                           yFract="0.00348451"
                           z3="8.72285"
                           zFract="0.3357189"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48945"
                           xFract="0.96441448"
                           y3="4.1299"
                           yFract="0.53180612"
                           z3="8.26798"
                           zFract="0.31821219"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07221"
                           xFract="0.00929846"
                           y3="0.09712"
                           yFract="0.01250612"
                           z3="8.66922"
                           zFract="0.33365483"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85943"
                           xFract="0.23943831"
                           y3="2.17991"
                           yFract="0.28070643"
                           z3="10.86699"
                           zFract="0.41824105"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8224"
                           xFract="0.23466996"
                           y3="6.11722"
                           yFract="0.78771279"
                           z3="11.10063"
                           zFract="0.42723323"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.73856"
                           xFract="0.48141338"
                           y3="3.8617"
                           yFract="0.49727008"
                           z3="11.0436"
                           zFract="0.42503829"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59162"
                           xFract="0.97757089"
                           y3="4.08505"
                           yFract="0.5260308"
                           z3="11.10078"
                           zFract="0.427239"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84373"
                           xFract="0.23741662"
                           y3="4.01184"
                           yFract="0.51660357"
                           z3="11.62904"
                           zFract="0.4475703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76433"
                           xFract="0.2271923"
                           y3="3.99259"
                           yFract="0.51412475"
                           z3="6.84112"
                           zFract="0.26329621"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8899"
                           xFract="0.24336192"
                           y3="7.69195"
                           yFract="0.99049036"
                           z3="6.98062"
                           zFract="0.26866518"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78753"
                           xFract="0.7452587"
                           y3="3.49396"
                           yFract="0.4499163"
                           z3="6.77626"
                           zFract="0.26079992"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.69902"
                           xFract="0.73386129"
                           y3="7.61755"
                           yFract="0.98090989"
                           z3="6.69612"
                           zFract="0.25771555"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57571"
                           xFract="0.46044323"
                           y3="1.96937"
                           yFract="0.25359525"
                           z3="9.62448"
                           zFract="0.3704202"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76451"
                           xFract="0.48475495"
                           y3="5.6542"
                           yFract="0.72808983"
                           z3="9.81116"
                           zFract="0.37760501"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65514"
                           xFract="0.98575034"
                           y3="2.25589"
                           yFract="0.29049036"
                           z3="9.83178"
                           zFract="0.37839862"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08301"
                           xFract="0.01068918"
                           y3="5.88889"
                           yFract="0.7583108"
                           z3="9.86946"
                           zFract="0.37984882"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74178"
                           xFract="0.22428855"
                           y3="2.00991"
                           yFract="0.25881558"
                           z3="5.42742"
                           zFract="0.20888672"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9461"
                           xFract="0.25059878"
                           y3="5.77896"
                           yFract="0.74415514"
                           z3="5.59404"
                           zFract="0.21529947"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65289"
                           xFract="0.72792114"
                           y3="1.79584"
                           yFract="0.23124984"
                           z3="5.42991"
                           zFract="0.20898255"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66434"
                           xFract="0.72939555"
                           y3="5.62052"
                           yFract="0.72375287"
                           z3="5.56328"
                           zFract="0.2141156"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83818"
                           xFract="0.49424142"
                           y3="3.80185"
                           yFract="0.48956321"
                           z3="5.49294"
                           zFract="0.2114084"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60148"
                           xFract="0.46376162"
                           y3="7.67907"
                           yFract="0.9888318"
                           z3="5.49544"
                           zFract="0.21150462"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7119"
                           xFract="0.99305931"
                           y3="3.79927"
                           yFract="0.48923099"
                           z3="5.4188"
                           zFract="0.20855496"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68753"
                           xFract="0.98992119"
                           y3="7.64046"
                           yFract="0.98386"
                           z3="5.68325"
                           zFract="0.21873292"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95147"
                           xFract="0.25129027"
                           y3="2.0910"
                           yFract="0.26925751"
                           z3="8.1115"
                           zFract="0.3121897"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07918"
                           xFract="0.26773546"
                           y3="5.58229"
                           yFract="0.71883"
                           z3="8.33033"
                           zFract="0.32061187"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51496"
                           xFract="0.71015993"
                           y3="1.78063"
                           yFract="0.22929125"
                           z3="8.29597"
                           zFract="0.31928945"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70521"
                           xFract="0.73465837"
                           y3="6.58004"
                           yFract="0.84731"
                           z3="10.03531"
                           zFract="0.38623194"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.19435"
                           xFract="0.54010533"
                           y3="3.98469"
                           yFract="0.51310747"
                           z3="8.40812"
                           zFract="0.3236058"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.52569"
                           xFract="0.45400216"
                           y3="0.0246"
                           yFract="0.00316774"
                           z3="8.73272"
                           zFract="0.33609877"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.49221"
                           xFract="0.96476989"
                           y3="4.12616"
                           yFract="0.53132453"
                           z3="8.2673"
                           zFract="0.31818602"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07486"
                           xFract="0.0096397"
                           y3="0.10043"
                           yFract="0.01293234"
                           z3="8.67636"
                           zFract="0.33392963"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85898"
                           xFract="0.23938036"
                           y3="2.17847"
                           yFract="0.280521"
                           z3="10.86776"
                           zFract="0.41827069"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83052"
                           xFract="0.23571557"
                           y3="6.12466"
                           yFract="0.78867084"
                           z3="11.10202"
                           zFract="0.42728672"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.74744"
                           xFract="0.48255685"
                           y3="3.84938"
                           yFract="0.49568364"
                           z3="11.0429"
                           zFract="0.42501135"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59332"
                           xFract="0.9777898"
                           y3="4.0967"
                           yFract="0.52753097"
                           z3="11.1066"
                           zFract="0.42746299"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84431"
                           xFract="0.23749131"
                           y3="4.01228"
                           yFract="0.51666023"
                           z3="11.62455"
                           zFract="0.44739749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76506"
                           xFract="0.22728631"
                           y3="3.99125"
                           yFract="0.5139522"
                           z3="6.84005"
                           zFract="0.26325502"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88826"
                           xFract="0.24315074"
                           y3="7.69315"
                           yFract="0.99064488"
                           z3="6.98325"
                           zFract="0.26876641"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78779"
                           xFract="0.74529218"
                           y3="3.49182"
                           yFract="0.44964073"
                           z3="6.77734"
                           zFract="0.26084149"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.70146"
                           xFract="0.73417549"
                           y3="7.6189"
                           yFract="0.98108373"
                           z3="6.69348"
                           zFract="0.25761394"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57743"
                           xFract="0.46066471"
                           y3="1.96911"
                           yFract="0.25356177"
                           z3="9.6224"
                           zFract="0.37034015"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76316"
                           xFract="0.48458111"
                           y3="5.65609"
                           yFract="0.7283332"
                           z3="9.8138"
                           zFract="0.37770662"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65534"
                           xFract="0.9857761"
                           y3="2.25777"
                           yFract="0.29073244"
                           z3="9.82971"
                           zFract="0.37831895"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08103"
                           xFract="0.01043421"
                           y3="5.89001"
                           yFract="0.75845502"
                           z3="9.87086"
                           zFract="0.3799027"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74132"
                           xFract="0.22422931"
                           y3="2.00248"
                           yFract="0.25785882"
                           z3="5.41811"
                           zFract="0.2085284"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95002"
                           xFract="0.25110356"
                           y3="5.77833"
                           yFract="0.74407402"
                           z3="5.59835"
                           zFract="0.21546535"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64442"
                           xFract="0.72683046"
                           y3="1.79927"
                           yFract="0.23169152"
                           z3="5.4224"
                           zFract="0.20869351"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66433"
                           xFract="0.72939427"
                           y3="5.63189"
                           yFract="0.72521698"
                           z3="5.56647"
                           zFract="0.21423837"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82943"
                           xFract="0.49311468"
                           y3="3.80015"
                           yFract="0.4893443"
                           z3="5.49381"
                           zFract="0.21144189"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60135"
                           xFract="0.46374488"
                           y3="7.68007"
                           yFract="0.98896057"
                           z3="5.48759"
                           zFract="0.2112025"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71973"
                           xFract="0.99406758"
                           y3="3.80464"
                           yFract="0.48992248"
                           z3="5.42984"
                           zFract="0.20897986"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69738"
                           xFract="0.99118957"
                           y3="7.64201"
                           yFract="0.98405959"
                           z3="5.67674"
                           zFract="0.21848237"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94673"
                           xFract="0.2506799"
                           y3="2.09977"
                           yFract="0.27038682"
                           z3="8.11799"
                           zFract="0.31243948"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.09285"
                           xFract="0.26949574"
                           y3="5.59062"
                           yFract="0.71990265"
                           z3="8.32985"
                           zFract="0.3205934"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51559"
                           xFract="0.71024106"
                           y3="1.77807"
                           yFract="0.2289616"
                           z3="8.2982"
                           zFract="0.31937527"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.69567"
                           xFract="0.73342991"
                           y3="6.57714"
                           yFract="0.84693657"
                           z3="10.03488"
                           zFract="0.38621539"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.19858"
                           xFract="0.54065003"
                           y3="3.98393"
                           yFract="0.51300961"
                           z3="8.40677"
                           zFract="0.32355384"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.51682"
                           xFract="0.45285998"
                           y3="0.02144"
                           yFract="0.00276082"
                           z3="8.74199"
                           zFract="0.33645555"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4950"
                           xFract="0.96512916"
                           y3="4.1222"
                           yFract="0.5308146"
                           z3="8.26628"
                           zFract="0.31814676"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07805"
                           xFract="0.01005048"
                           y3="0.1032"
                           yFract="0.01328904"
                           z3="8.68297"
                           zFract="0.33418403"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85828"
                           xFract="0.23929022"
                           y3="2.17671"
                           yFract="0.28029437"
                           z3="10.86933"
                           zFract="0.41833111"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83916"
                           xFract="0.23682814"
                           y3="6.13167"
                           yFract="0.78957351"
                           z3="11.10352"
                           zFract="0.42734445"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.75626"
                           xFract="0.4836926"
                           y3="3.83681"
                           yFract="0.494065"
                           z3="11.04267"
                           zFract="0.4250025"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59539"
                           xFract="0.97805635"
                           y3="4.10861"
                           yFract="0.52906462"
                           z3="11.11303"
                           zFract="0.42771047"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84488"
                           xFract="0.23756471"
                           y3="4.01278"
                           yFract="0.51672461"
                           z3="11.61983"
                           zFract="0.44721583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76586"
                           xFract="0.22738932"
                           y3="3.98976"
                           yFract="0.51376033"
                           z3="6.83902"
                           zFract="0.26321538"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88654"
                           xFract="0.24292925"
                           y3="7.69444"
                           yFract="0.99081099"
                           z3="6.98601"
                           zFract="0.26887263"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78796"
                           xFract="0.74531407"
                           y3="3.48979"
                           yFract="0.44937933"
                           z3="6.77859"
                           zFract="0.2608896"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7039"
                           xFract="0.73448969"
                           y3="7.6203"
                           yFract="0.981264"
                           z3="6.69105"
                           zFract="0.25752042"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.57927"
                           xFract="0.46090165"
                           y3="1.96894"
                           yFract="0.25353988"
                           z3="9.62027"
                           zFract="0.37025817"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76184"
                           xFract="0.48441114"
                           y3="5.65806"
                           yFract="0.72858688"
                           z3="9.81653"
                           zFract="0.37781169"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6555"
                           xFract="0.9857967"
                           y3="2.2596"
                           yFract="0.29096809"
                           z3="9.82753"
                           zFract="0.37823505"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07896"
                           xFract="0.01016766"
                           y3="5.89118"
                           yFract="0.75860568"
                           z3="9.87226"
                           zFract="0.37995659"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74122"
                           xFract="0.22421644"
                           y3="1.99449"
                           yFract="0.25682995"
                           z3="5.4088"
                           zFract="0.20817008"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95343"
                           xFract="0.25154266"
                           y3="5.77784"
                           yFract="0.74401092"
                           z3="5.6021"
                           zFract="0.21560968"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.63647"
                           xFract="0.72580674"
                           y3="1.80239"
                           yFract="0.23209328"
                           z3="5.41454"
                           zFract="0.208391"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66467"
                           xFract="0.72943805"
                           y3="5.64338"
                           yFract="0.72669654"
                           z3="5.56944"
                           zFract="0.21435268"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82043"
                           xFract="0.49195575"
                           y3="3.79823"
                           yFract="0.48909707"
                           z3="5.4946"
                           zFract="0.21147229"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60176"
                           xFract="0.46379768"
                           y3="7.68138"
                           yFract="0.98912926"
                           z3="5.47965"
                           zFract="0.21089691"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72719"
                           xFract="0.9950282"
                           y3="3.81038"
                           yFract="0.49066162"
                           z3="5.44101"
                           zFract="0.20940976"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70768"
                           xFract="0.9925159"
                           y3="7.64351"
                           yFract="0.98425275"
                           z3="5.66942"
                           zFract="0.21820064"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94169"
                           xFract="0.2500309"
                           y3="2.10873"
                           yFract="0.2715406"
                           z3="8.12439"
                           zFract="0.3126858"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.10572"
                           xFract="0.271153"
                           y3="5.59957"
                           yFract="0.72105514"
                           z3="8.32902"
                           zFract="0.32056145"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51676"
                           xFract="0.71039172"
                           y3="1.77571"
                           yFract="0.2286577"
                           z3="8.30007"
                           zFract="0.31944725"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68641"
                           xFract="0.7322375"
                           y3="6.57396"
                           yFract="0.84652708"
                           z3="10.03439"
                           zFract="0.38619653"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.20288"
                           xFract="0.54120374"
                           y3="3.98315"
                           yFract="0.51290917"
                           z3="8.40483"
                           zFract="0.32347917"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.50758"
                           xFract="0.45167014"
                           y3="0.01764"
                           yFract="0.0022715"
                           z3="8.75062"
                           zFract="0.3367877"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.49784"
                           xFract="0.96549486"
                           y3="4.11806"
                           yFract="0.53028149"
                           z3="8.26494"
                           zFract="0.31809519"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08178"
                           xFract="0.01053079"
                           y3="0.10541"
                           yFract="0.01357362"
                           z3="8.68902"
                           zFract="0.33441688"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85731"
                           xFract="0.23916531"
                           y3="2.17463"
                           yFract="0.28002653"
                           z3="10.87169"
                           zFract="0.41842194"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84824"
                           xFract="0.23799737"
                           y3="6.13823"
                           yFract="0.79041824"
                           z3="11.1051"
                           zFract="0.42740526"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76497"
                           xFract="0.48481419"
                           y3="3.82408"
                           yFract="0.49242576"
                           z3="11.04286"
                           zFract="0.42500981"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.59783"
                           xFract="0.97837055"
                           y3="4.12074"
                           yFract="0.53062659"
                           z3="11.12003"
                           zFract="0.42797988"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84547"
                           xFract="0.23764068"
                           y3="4.01333"
                           yFract="0.51679544"
                           z3="11.61487"
                           zFract="0.44702493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76675"
                           xFract="0.22750393"
                           y3="3.98813"
                           yFract="0.51355044"
                           z3="6.83803"
                           zFract="0.26317728"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88476"
                           xFract="0.24270004"
                           y3="7.69582"
                           yFract="0.99098869"
                           z3="6.98891"
                           zFract="0.26898424"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78804"
                           xFract="0.74532437"
                           y3="3.48788"
                           yFract="0.44913338"
                           z3="6.78001"
                           zFract="0.26094425"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.70635"
                           xFract="0.73480517"
                           y3="7.62177"
                           yFract="0.9814533"
                           z3="6.68885"
                           zFract="0.25743575"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.5812"
                           xFract="0.46115017"
                           y3="1.96887"
                           yFract="0.25353087"
                           z3="9.61812"
                           zFract="0.37017543"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76054"
                           xFract="0.48424374"
                           y3="5.66008"
                           yFract="0.728847"
                           z3="9.81937"
                           zFract="0.37792099"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65562"
                           xFract="0.98581215"
                           y3="2.26138"
                           yFract="0.2911973"
                           z3="9.82525"
                           zFract="0.3781473"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07681"
                           xFract="0.0098908"
                           y3="5.89242"
                           yFract="0.75876536"
                           z3="9.87367"
                           zFract="0.38001085"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74149"
                           xFract="0.2242512"
                           y3="1.98601"
                           yFract="0.25573798"
                           z3="5.39955"
                           zFract="0.20781408"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95632"
                           xFract="0.25191481"
                           y3="5.77751"
                           yFract="0.74396843"
                           z3="5.60527"
                           zFract="0.21573168"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.62913"
                           xFract="0.72486157"
                           y3="1.80519"
                           yFract="0.23245384"
                           z3="5.40642"
                           zFract="0.20807848"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66538"
                           xFract="0.72952948"
                           y3="5.6549"
                           yFract="0.72817997"
                           z3="5.57215"
                           zFract="0.21445698"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81126"
                           xFract="0.49077494"
                           y3="3.79611"
                           yFract="0.48882407"
                           z3="5.49534"
                           zFract="0.21150077"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6027"
                           xFract="0.46391872"
                           y3="7.68297"
                           yFract="0.989334"
                           z3="5.47169"
                           zFract="0.21059055"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73424"
                           xFract="0.99593603"
                           y3="3.81644"
                           yFract="0.49144196"
                           z3="5.45223"
                           zFract="0.20984159"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71837"
                           xFract="0.99389245"
                           y3="7.64496"
                           yFract="0.98443947"
                           z3="5.66133"
                           zFract="0.21788928"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93636"
                           xFract="0.24934456"
                           y3="2.11785"
                           yFract="0.27271498"
                           z3="8.13064"
                           zFract="0.31292634"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.1177"
                           xFract="0.27269567"
                           y3="5.60906"
                           yFract="0.72227716"
                           z3="8.32779"
                           zFract="0.32051411"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51848"
                           xFract="0.7106132"
                           y3="1.77351"
                           yFract="0.22837441"
                           z3="8.30155"
                           zFract="0.31950421"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67754"
                           xFract="0.73109532"
                           y3="6.57052"
                           yFract="0.84608411"
                           z3="10.03384"
                           zFract="0.38617536"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.20723"
                           xFract="0.54176389"
                           y3="3.98236"
                           yFract="0.51280744"
                           z3="8.40228"
                           zFract="0.32338103"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.4980"
                           xFract="0.45043653"
                           y3="0.01325"
                           yFract="0.0017062"
                           z3="8.75856"
                           zFract="0.33709329"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50073"
                           xFract="0.96586701"
                           y3="4.11378"
                           yFract="0.52973036"
                           z3="8.26328"
                           zFract="0.3180313"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08601"
                           xFract="0.01107548"
                           y3="0.10704"
                           yFract="0.01378351"
                           z3="8.69447"
                           zFract="0.33462663"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85606"
                           xFract="0.23900435"
                           y3="2.17228"
                           yFract="0.27972392"
                           z3="10.87483"
                           zFract="0.41854279"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85769"
                           xFract="0.23921425"
                           y3="6.14429"
                           yFract="0.79119859"
                           z3="11.10674"
                           zFract="0.42746838"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.77354"
                           xFract="0.48591774"
                           y3="3.81122"
                           yFract="0.49076979"
                           z3="11.04347"
                           zFract="0.42503329"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.60065"
                           xFract="0.97873368"
                           y3="4.13298"
                           yFract="0.53220274"
                           z3="11.12754"
                           zFract="0.42826892"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84606"
                           xFract="0.23771666"
                           y3="4.01392"
                           yFract="0.51687141"
                           z3="11.60969"
                           zFract="0.44682557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76772"
                           xFract="0.22762883"
                           y3="3.98638"
                           yFract="0.51332509"
                           z3="6.8371"
                           zFract="0.26314149"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88293"
                           xFract="0.2424644"
                           y3="7.69727"
                           yFract="0.99117541"
                           z3="6.99193"
                           zFract="0.26910047"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78802"
                           xFract="0.7453218"
                           y3="3.48609"
                           yFract="0.44890288"
                           z3="6.7816"
                           zFract="0.26100544"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.70879"
                           xFract="0.73511937"
                           y3="7.62329"
                           yFract="0.98164903"
                           z3="6.68687"
                           zFract="0.25735954"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.58324"
                           xFract="0.46141286"
                           y3="1.9689"
                           yFract="0.25353473"
                           z3="9.61594"
                           zFract="0.37009152"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75928"
                           xFract="0.48408149"
                           y3="5.66216"
                           yFract="0.72911484"
                           z3="9.8223"
                           zFract="0.37803376"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6557"
                           xFract="0.98582245"
                           y3="2.26313"
                           yFract="0.29142265"
                           z3="9.82289"
                           zFract="0.37805647"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0746"
                           xFract="0.00960622"
                           y3="5.8937"
                           yFract="0.75893018"
                           z3="9.87507"
                           zFract="0.38006474"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74211"
                           xFract="0.22433104"
                           y3="1.97707"
                           yFract="0.25458678"
                           z3="5.39046"
                           zFract="0.20746423"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95869"
                           xFract="0.25221999"
                           y3="5.77735"
                           yFract="0.74394782"
                           z3="5.60786"
                           zFract="0.21583136"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6225"
                           xFract="0.72400783"
                           y3="1.80764"
                           yFract="0.23276932"
                           z3="5.39817"
                           zFract="0.20776096"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66643"
                           xFract="0.72966468"
                           y3="5.66633"
                           yFract="0.72965181"
                           z3="5.57458"
                           zFract="0.21455051"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80198"
                           xFract="0.48957995"
                           y3="3.79381"
                           yFract="0.4885279"
                           z3="5.49601"
                           zFract="0.21152656"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60417"
                           xFract="0.46410801"
                           y3="7.68485"
                           yFract="0.98957609"
                           z3="5.46379"
                           zFract="0.2102865"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7408"
                           xFract="0.99678076"
                           y3="3.82277"
                           yFract="0.49225708"
                           z3="5.46342"
                           zFract="0.21027226"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72934"
                           xFract="0.99530506"
                           y3="7.64635"
                           yFract="0.98461846"
                           z3="5.65255"
                           zFract="0.21755136"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93074"
                           xFract="0.24862088"
                           y3="2.12709"
                           yFract="0.27390481"
                           z3="8.13672"
                           zFract="0.31316035"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.1287"
                           xFract="0.27411213"
                           y3="5.61904"
                           yFract="0.72356229"
                           z3="8.32612"
                           zFract="0.32044984"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52077"
                           xFract="0.71090808"
                           y3="1.77149"
                           yFract="0.2281143"
                           z3="8.3026"
                           zFract="0.31954462"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66916"
                           xFract="0.73001622"
                           y3="6.56686"
                           yFract="0.84561282"
                           z3="10.03325"
                           zFract="0.38615266"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.21163"
                           xFract="0.54233047"
                           y3="3.98156"
                           yFract="0.51270442"
                           z3="8.39912"
                           zFract="0.32325941"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.48812"
                           xFract="0.44916428"
                           y3="0.00835"
                           yFract="0.00107523"
                           z3="8.76576"
                           zFract="0.33737039"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50364"
                           xFract="0.96624173"
                           y3="4.1094"
                           yFract="0.52916634"
                           z3="8.26137"
                           zFract="0.31795779"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09074"
                           xFract="0.01168457"
                           y3="0.1081"
                           yFract="0.01392001"
                           z3="8.69932"
                           zFract="0.3348133"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85453"
                           xFract="0.23880733"
                           y3="2.16966"
                           yFract="0.27938654"
                           z3="10.87872"
                           zFract="0.41869251"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86742"
                           xFract="0.24046718"
                           y3="6.1498"
                           yFract="0.79190811"
                           z3="11.10838"
                           zFract="0.4275315"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78192"
                           xFract="0.48699683"
                           y3="3.79831"
                           yFract="0.48910737"
                           z3="11.04448"
                           zFract="0.42507216"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.60384"
                           xFract="0.97914445"
                           y3="4.14528"
                           yFract="0.5337866"
                           z3="11.13549"
                           zFract="0.42857489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84667"
                           xFract="0.2377952"
                           y3="4.01456"
                           yFract="0.51695382"
                           z3="11.60429"
                           zFract="0.44661774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7s8;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76878"
                           xFract="0.22776533"
                           y3="3.9845"
                           yFract="0.513083"
                           z3="6.83622"
                           zFract="0.26310762"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88104"
                           xFract="0.24222102"
                           y3="7.6988"
                           yFract="0.99137243"
                           z3="6.99506"
                           zFract="0.26922094"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78791"
                           xFract="0.74530763"
                           y3="3.48442"
                           yFract="0.44868784"
                           z3="6.78336"
                           zFract="0.26107318"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.71123"
                           xFract="0.73543357"
                           y3="7.62487"
                           yFract="0.98185248"
                           z3="6.68512"
                           zFract="0.25729219"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.58536"
                           xFract="0.46168585"
                           y3="1.96903"
                           yFract="0.25355147"
                           z3="9.61376"
                           zFract="0.37000762"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75804"
                           xFract="0.48392181"
                           y3="5.66427"
                           yFract="0.72938654"
                           z3="9.82532"
                           zFract="0.37814999"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65576"
                           xFract="0.98583018"
                           y3="2.26483"
                           yFract="0.29164156"
                           z3="9.82044"
                           zFract="0.37796217"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07234"
                           xFract="0.0093152"
                           y3="5.89505"
                           yFract="0.75910402"
                           z3="9.87649"
                           zFract="0.38011939"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74307"
                           xFract="0.22445466"
                           y3="1.96776"
                           yFract="0.25338793"
                           z3="5.3816"
                           zFract="0.20712323"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96055"
                           xFract="0.2524595"
                           y3="5.77738"
                           yFract="0.74395169"
                           z3="5.60986"
                           zFract="0.21590834"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.61665"
                           xFract="0.72325453"
                           y3="1.80974"
                           yFract="0.23303974"
                           z3="5.38986"
                           zFract="0.20744113"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66782"
                           xFract="0.72984367"
                           y3="5.67758"
                           yFract="0.73110047"
                           z3="5.57671"
                           zFract="0.21463248"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79264"
                           xFract="0.48837724"
                           y3="3.79136"
                           yFract="0.48821242"
                           z3="5.49663"
                           zFract="0.21155042"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60617"
                           xFract="0.46436555"
                           y3="7.68701"
                           yFract="0.98985423"
                           z3="5.45599"
                           zFract="0.2099863"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74681"
                           xFract="0.99755466"
                           y3="3.82934"
                           yFract="0.49310309"
                           z3="5.4745"
                           zFract="0.2106987"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74047"
                           xFract="0.99673826"
                           y3="7.64769"
                           yFract="0.98479101"
                           z3="5.64316"
                           zFract="0.21718997"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92485"
                           xFract="0.24786242"
                           y3="2.1364"
                           yFract="0.27510366"
                           z3="8.14259"
                           zFract="0.31338627"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.13862"
                           xFract="0.27538953"
                           y3="5.6294"
                           yFract="0.72489634"
                           z3="8.3240"
                           zFract="0.32036825"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52364"
                           xFract="0.71127765"
                           y3="1.76963"
                           yFract="0.22787478"
                           z3="8.30322"
                           zFract="0.31956848"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66136"
                           xFract="0.72901182"
                           y3="6.56301"
                           yFract="0.84511705"
                           z3="10.0326"
                           zFract="0.38612764"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.21608"
                           xFract="0.5429035"
                           y3="3.98074"
                           yFract="0.51259883"
                           z3="8.39536"
                           zFract="0.3231147"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.47796"
                           xFract="0.44785598"
                           y3="0.00306"
                           yFract="0.00039404"
                           z3="8.77218"
                           zFract="0.33761748"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50656"
                           xFract="0.96661773"
                           y3="4.10494"
                           yFract="0.52859203"
                           z3="8.25923"
                           zFract="0.31787542"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09593"
                           xFract="0.01235288"
                           y3="0.10858"
                           yFract="0.01398182"
                           z3="8.70355"
                           zFract="0.3349761"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85271"
                           xFract="0.23857297"
                           y3="2.1668"
                           yFract="0.27901826"
                           z3="10.88333"
                           zFract="0.41886994"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87735"
                           xFract="0.24174586"
                           y3="6.15472"
                           yFract="0.79254166"
                           z3="11.1100"
                           zFract="0.42759385"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79007"
                           xFract="0.48804631"
                           y3="3.78543"
                           yFract="0.48744881"
                           z3="11.04582"
                           zFract="0.42512374"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6074"
                           xFract="0.97960287"
                           y3="4.15757"
                           yFract="0.53536918"
                           z3="11.14384"
                           zFract="0.42889626"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84731"
                           xFract="0.23787762"
                           y3="4.01525"
                           yFract="0.51704267"
                           z3="11.5987"
                           zFract="0.44640259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3O1OO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s13;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.76993"
                           xFract="0.22791342"
                           y3="3.98252"
                           yFract="0.51282804"
                           z3="6.8354"
                           zFract="0.26307606"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87912"
                           xFract="0.24197378"
                           y3="7.70038"
                           yFract="0.99157588"
                           z3="6.99829"
                           zFract="0.26934525"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7877"
                           xFract="0.74528059"
                           y3="3.48289"
                           yFract="0.44849082"
                           z3="6.78529"
                           zFract="0.26114746"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.71367"
                           xFract="0.73574777"
                           y3="7.62651"
                           yFract="0.98206366"
                           z3="6.68359"
                           zFract="0.2572333"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.58756"
                           xFract="0.46196915"
                           y3="1.96925"
                           yFract="0.2535798"
                           z3="9.61158"
                           zFract="0.36992372"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75684"
                           xFract="0.48376729"
                           y3="5.66642"
                           yFract="0.7296634"
                           z3="9.82843"
                           zFract="0.37826969"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65579"
                           xFract="0.98583404"
                           y3="2.26649"
                           yFract="0.29185531"
                           z3="9.81792"
                           zFract="0.37786519"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07002"
                           xFract="0.00901646"
                           y3="5.89644"
                           yFract="0.75928301"
                           z3="9.8779"
                           zFract="0.38017365"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74436"
                           xFract="0.22462077"
                           y3="1.95813"
                           yFract="0.25214788"
                           z3="5.37303"
                           zFract="0.20679339"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96187"
                           xFract="0.25262948"
                           y3="5.7776"
                           yFract="0.74398001"
                           z3="5.61125"
                           zFract="0.21596184"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.61165"
                           xFract="0.72261068"
                           y3="1.81151"
                           yFract="0.23326766"
                           z3="5.3816"
                           zFract="0.20712323"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66954"
                           xFract="0.73006516"
                           y3="5.68856"
                           yFract="0.73251436"
                           z3="5.57853"
                           zFract="0.21470253"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78333"
                           xFract="0.4871784"
                           y3="3.78878"
                           yFract="0.48788019"
                           z3="5.49719"
                           zFract="0.21157198"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60868"
                           xFract="0.46468876"
                           y3="7.68944"
                           yFract="0.99016714"
                           z3="5.4484"
                           zFract="0.20969418"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7522"
                           xFract="0.99824873"
                           y3="3.83607"
                           yFract="0.49396971"
                           z3="5.48541"
                           zFract="0.21111859"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75166"
                           xFract="0.9981792"
                           y3="7.6490"
                           yFract="0.9849597"
                           z3="5.63324"
                           zFract="0.21680817"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9187"
                           xFract="0.24707049"
                           y3="2.14573"
                           yFract="0.27630508"
                           z3="8.1482"
                           zFract="0.31360218"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.14739"
                           xFract="0.27651884"
                           y3="5.64006"
                           yFract="0.72626903"
                           z3="8.32138"
                           zFract="0.32026741"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52707"
                           xFract="0.71171933"
                           y3="1.76792"
                           yFract="0.22765459"
                           z3="8.30338"
                           zFract="0.31957464"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65424"
                           xFract="0.72809498"
                           y3="6.55901"
                           yFract="0.84460197"
                           z3="10.03191"
                           zFract="0.38610108"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.22054"
                           xFract="0.54347781"
                           y3="3.9799"
                           yFract="0.51249066"
                           z3="8.39102"
                           zFract="0.32294766"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.46758"
                           xFract="0.44651935"
                           y3="7.76325"
                           yFract="0.99967164"
                           z3="8.77781"
                           zFract="0.33783417"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50949"
                           xFract="0.96699503"
                           y3="4.10043"
                           yFract="0.52801128"
                           z3="8.2569"
                           zFract="0.31778575"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10156"
                           xFract="0.01307785"
                           y3="0.10849"
                           yFract="0.01397023"
                           z3="8.70714"
                           zFract="0.33511427"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.85059"
                           xFract="0.23829998"
                           y3="2.16371"
                           yFract="0.27862036"
                           z3="10.88863"
                           zFract="0.41907392"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8874"
                           xFract="0.24304"
                           y3="6.15902"
                           yFract="0.79309537"
                           z3="11.11157"
                           zFract="0.42765428"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79796"
                           xFract="0.4890623"
                           y3="3.77259"
                           yFract="0.48579541"
                           z3="11.04747"
                           zFract="0.42518724"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.61129"
                           xFract="0.98010379"
                           y3="4.16979"
                           yFract="0.53694275"
                           z3="11.15252"
                           zFract="0.42923033"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84798"
                           xFract="0.23796389"
                           y3="4.01596"
                           yFract="0.5171341"
                           z3="11.59293"
                           zFract="0.44618052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77118"
                           xFract="0.22807438"
                           y3="3.98044"
                           yFract="0.5125602"
                           z3="6.83464"
                           zFract="0.26304681"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87717"
                           xFract="0.24172268"
                           y3="7.70203"
                           yFract="0.99178835"
                           z3="7.00161"
                           zFract="0.26947303"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78739"
                           xFract="0.74524067"
                           y3="3.4815"
                           yFract="0.44831183"
                           z3="6.78736"
                           zFract="0.26122713"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.71608"
                           xFract="0.7360581"
                           y3="7.62821"
                           yFract="0.98228257"
                           z3="6.68228"
                           zFract="0.25718288"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.58982"
                           xFract="0.46226017"
                           y3="1.96958"
                           yFract="0.25362229"
                           z3="9.60942"
                           zFract="0.36984059"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75566"
                           xFract="0.48361534"
                           y3="5.66857"
                           yFract="0.72994025"
                           z3="9.83162"
                           zFract="0.37839246"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65579"
                           xFract="0.98583404"
                           y3="2.26811"
                           yFract="0.29206392"
                           z3="9.81534"
                           zFract="0.37776589"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06768"
                           xFract="0.00871514"
                           y3="5.89789"
                           yFract="0.75946973"
                           z3="9.87932"
                           zFract="0.38022831"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74594"
                           xFract="0.22482423"
                           y3="1.94824"
                           yFract="0.25087435"
                           z3="5.36485"
                           zFract="0.20647857"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96267"
                           xFract="0.25273249"
                           y3="5.77803"
                           yFract="0.74403539"
                           z3="5.61204"
                           zFract="0.21599224"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6076"
                           xFract="0.72208916"
                           y3="1.81297"
                           yFract="0.23345566"
                           z3="5.37349"
                           zFract="0.2068111"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67156"
                           xFract="0.73032527"
                           y3="5.69913"
                           yFract="0.73387545"
                           z3="5.58001"
                           zFract="0.21475949"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77412"
                           xFract="0.48599243"
                           y3="3.78609"
                           yFract="0.4875338"
                           z3="5.49771"
                           zFract="0.21159199"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.61171"
                           xFract="0.46507894"
                           y3="7.69211"
                           yFract="0.99051096"
                           z3="5.44108"
                           zFract="0.20941245"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75692"
                           xFract="0.99885652"
                           y3="3.84292"
                           yFract="0.49485179"
                           z3="5.49605"
                           zFract="0.2115281"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76278"
                           xFract="0.99961112"
                           y3="7.65029"
                           yFract="0.98512581"
                           z3="5.62288"
                           zFract="0.21640944"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91235"
                           xFract="0.2462528"
                           y3="2.15501"
                           yFract="0.27750006"
                           z3="8.15355"
                           zFract="0.31380809"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.15494"
                           xFract="0.27749105"
                           y3="5.65095"
                           yFract="0.72767133"
                           z3="8.31827"
                           zFract="0.32014771"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53107"
                           xFract="0.71223441"
                           y3="1.76636"
                           yFract="0.22745371"
                           z3="8.30311"
                           zFract="0.31956425"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64786"
                           xFract="0.72727343"
                           y3="6.55488"
                           yFract="0.84407015"
                           z3="10.03117"
                           zFract="0.3860726"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.22504"
                           xFract="0.54405728"
                           y3="3.97905"
                           yFract="0.51238121"
                           z3="8.38615"
                           zFract="0.32276023"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.45704"
                           xFract="0.44516212"
                           y3="7.75744"
                           yFract="0.99892349"
                           z3="8.78261"
                           zFract="0.3380189"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51238"
                           xFract="0.96736717"
                           y3="4.09593"
                           yFract="0.52743182"
                           z3="8.25444"
                           zFract="0.31769107"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1076"
                           xFract="0.01385562"
                           y3="0.10782"
                           yFract="0.01388395"
                           z3="8.71007"
                           zFract="0.33522704"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.84819"
                           xFract="0.23799093"
                           y3="2.16043"
                           yFract="0.278198"
                           z3="10.89457"
                           zFract="0.41930253"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89745"
                           xFract="0.24433413"
                           y3="6.16264"
                           yFract="0.79356151"
                           z3="11.11308"
                           zFract="0.42771239"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80556"
                           xFract="0.49004095"
                           y3="3.75985"
                           yFract="0.48415488"
                           z3="11.04939"
                           zFract="0.42526114"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.61552"
                           xFract="0.98064848"
                           y3="4.1819"
                           yFract="0.53850215"
                           z3="11.16147"
                           zFract="0.42957479"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84868"
                           xFract="0.23805403"
                           y3="4.01671"
                           yFract="0.51723068"
                           z3="11.58699"
                           zFract="0.44595191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77252"
                           xFract="0.22824693"
                           y3="3.97828"
                           yFract="0.51228206"
                           z3="6.83394"
                           zFract="0.26301987"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87519"
                           xFract="0.24146772"
                           y3="7.70372"
                           yFract="0.99200597"
                           z3="7.0050"
                           zFract="0.2696035"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78698"
                           xFract="0.74518788"
                           y3="3.48025"
                           yFract="0.44815087"
                           z3="6.78958"
                           zFract="0.26131257"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.71849"
                           xFract="0.73636844"
                           y3="7.62996"
                           yFract="0.98250792"
                           z3="6.68119"
                           zFract="0.25714093"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.59214"
                           xFract="0.46255891"
                           y3="1.9700"
                           yFract="0.25367638"
                           z3="9.60727"
                           zFract="0.36975784"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7545"
                           xFract="0.48346597"
                           y3="5.67073"
                           yFract="0.73021839"
                           z3="9.83489"
                           zFract="0.37851832"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65578"
                           xFract="0.98583275"
                           y3="2.26968"
                           yFract="0.29226609"
                           z3="9.81272"
                           zFract="0.37766505"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06532"
                           xFract="0.00841124"
                           y3="5.89938"
                           yFract="0.75966159"
                           z3="9.88074"
                           zFract="0.38028296"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7478"
                           xFract="0.22506374"
                           y3="1.93816"
                           yFract="0.24957635"
                           z3="5.35714"
                           zFract="0.20618183"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96297"
                           xFract="0.25277112"
                           y3="5.77866"
                           yFract="0.74411651"
                           z3="5.61223"
                           zFract="0.21599955"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60454"
                           xFract="0.72169512"
                           y3="1.81411"
                           yFract="0.23360246"
                           z3="5.36564"
                           zFract="0.20650897"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67388"
                           xFract="0.73062402"
                           y3="5.7092"
                           yFract="0.73517217"
                           z3="5.58114"
                           zFract="0.21480298"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76506"
                           xFract="0.48482577"
                           y3="3.78331"
                           yFract="0.48717582"
                           z3="5.49821"
                           zFract="0.21161123"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.61522"
                           xFract="0.46553092"
                           y3="7.69501"
                           yFract="0.99088439"
                           z3="5.43411"
                           zFract="0.2091442"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76094"
                           xFract="0.99937418"
                           y3="3.8498"
                           yFract="0.49573772"
                           z3="5.50634"
                           zFract="0.21192413"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00792"
                           xFract="0.00101986"
                           y3="7.65156"
                           yFract="0.98528935"
                           z3="5.61216"
                           zFract="0.21599686"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9058"
                           xFract="0.24540936"
                           y3="2.16418"
                           yFract="0.27868088"
                           z3="8.15864"
                           zFract="0.31400399"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.16121"
                           xFract="0.27829844"
                           y3="5.66198"
                           yFract="0.72909166"
                           z3="8.31466"
                           zFract="0.32000878"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53561"
                           xFract="0.71281903"
                           y3="1.76494"
                           yFract="0.22727085"
                           z3="8.3024"
                           zFract="0.31953692"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64231"
                           xFract="0.72655876"
                           y3="6.55069"
                           yFract="0.84353061"
                           z3="10.03038"
                           zFract="0.3860422"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.22952"
                           xFract="0.54463417"
                           y3="3.97822"
                           yFract="0.51227433"
                           z3="8.38078"
                           zFract="0.32255356"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.44642"
                           xFract="0.44379459"
                           y3="7.75153"
                           yFract="0.99816246"
                           z3="8.7866"
                           zFract="0.33817247"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51524"
                           xFract="0.96773546"
                           y3="4.09147"
                           yFract="0.5268575"
                           z3="8.25187"
                           zFract="0.31759216"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11401"
                           xFract="0.01468104"
                           y3="0.10658"
                           yFract="0.01372428"
                           z3="8.71236"
                           zFract="0.33531517"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.84551"
                           xFract="0.23764583"
                           y3="2.15697"
                           yFract="0.27775245"
                           z3="10.90107"
                           zFract="0.4195527"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90746"
                           xFract="0.24562312"
                           y3="6.16556"
                           yFract="0.79393752"
                           z3="11.11451"
                           zFract="0.42776743"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81286"
                           xFract="0.49098097"
                           y3="3.74729"
                           yFract="0.48253754"
                           z3="11.05155"
                           zFract="0.42534427"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.62009"
                           xFract="0.98123696"
                           y3="4.19382"
                           yFract="0.54003709"
                           z3="11.1706"
                           zFract="0.42992618"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.84943"
                           xFract="0.23815061"
                           y3="4.01749"
                           yFract="0.51733112"
                           z3="11.58091"
                           zFract="0.4457179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77395"
                           xFract="0.22843107"
                           y3="3.97605"
                           yFract="0.5119949"
                           z3="6.83331"
                           zFract="0.26299562"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8732"
                           xFract="0.24121147"
                           y3="7.70545"
                           yFract="0.99222875"
                           z3="7.00845"
                           zFract="0.26973629"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78647"
                           xFract="0.7451222"
                           y3="3.47915"
                           yFract="0.44800922"
                           z3="6.79193"
                           zFract="0.26140302"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.72087"
                           xFract="0.73667491"
                           y3="7.63176"
                           yFract="0.9827397"
                           z3="6.68031"
                           zFract="0.25710706"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.59451"
                           xFract="0.4628641"
                           y3="1.97052"
                           yFract="0.25374334"
                           z3="9.60516"
                           zFract="0.36967663"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75337"
                           xFract="0.48332046"
                           y3="5.67287"
                           yFract="0.73049396"
                           z3="9.83821"
                           zFract="0.37864609"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65576"
                           xFract="0.98583018"
                           y3="2.2712"
                           yFract="0.29246182"
                           z3="9.81005"
                           zFract="0.37756229"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06294"
                           xFract="0.00810477"
                           y3="5.90091"
                           yFract="0.75985861"
                           z3="9.88216"
                           zFract="0.38033761"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.74992"
                           xFract="0.22533673"
                           y3="1.92794"
                           yFract="0.24826032"
                           z3="5.34997"
                           zFract="0.20590588"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96277"
                           xFract="0.25274537"
                           y3="5.77949"
                           yFract="0.74422339"
                           z3="5.61183"
                           zFract="0.21598416"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60255"
                           xFract="0.72143887"
                           y3="1.81497"
                           yFract="0.2337132"
                           z3="5.35814"
                           zFract="0.20622032"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67649"
                           xFract="0.73096011"
                           y3="5.7187"
                           yFract="0.73639548"
                           z3="5.5819"
                           zFract="0.21483223"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7562"
                           xFract="0.48368487"
                           y3="3.78047"
                           yFract="0.48681012"
                           z3="5.49869"
                           zFract="0.21162971"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6192"
                           xFract="0.46604342"
                           y3="7.69808"
                           yFract="0.99127971"
                           z3="5.42755"
                           zFract="0.20889172"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76417"
                           xFract="0.99979011"
                           y3="3.85666"
                           yFract="0.49662108"
                           z3="5.51621"
                           zFract="0.212304"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01859"
                           xFract="0.00239383"
                           y3="7.65282"
                           yFract="0.9854516"
                           z3="5.60117"
                           zFract="0.21557388"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89912"
                           xFract="0.24454918"
                           y3="2.17317"
                           yFract="0.27983852"
                           z3="8.16347"
                           zFract="0.31418988"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.16617"
                           xFract="0.27893713"
                           y3="5.67303"
                           yFract="0.73051456"
                           z3="8.31054"
                           zFract="0.31985021"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54068"
                           xFract="0.71347189"
                           y3="1.76364"
                           yFract="0.22710345"
                           z3="8.30126"
                           zFract="0.31949305"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63766"
                           xFract="0.72595998"
                           y3="6.54646"
                           yFract="0.84298591"
                           z3="10.02957"
                           zFract="0.38601102"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.23394"
                           xFract="0.54520333"
                           y3="3.97739"
                           yFract="0.51216745"
                           z3="8.37496"
                           zFract="0.32232956"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.43578"
                           xFract="0.44242448"
                           y3="7.74567"
                           yFract="0.99740787"
                           z3="8.78983"
                           zFract="0.33829678"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51802"
                           xFract="0.96809344"
                           y3="4.0871"
                           yFract="0.52629478"
                           z3="8.24927"
                           zFract="0.31749209"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12076"
                           xFract="0.01555023"
                           y3="0.10479"
                           yFract="0.01349378"
                           z3="8.71401"
                           zFract="0.33537868"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.84256"
                           xFract="0.23726596"
                           y3="2.15335"
                           yFract="0.27728631"
                           z3="10.90808"
                           zFract="0.4198225"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91737"
                           xFract="0.24689922"
                           y3="6.16777"
                           yFract="0.7942221"
                           z3="11.11584"
                           zFract="0.42781862"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81983"
                           xFract="0.49187849"
                           y3="3.73497"
                           yFract="0.48095109"
                           z3="11.05391"
                           zFract="0.4254351"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.62499"
                           xFract="0.98186793"
                           y3="4.20551"
                           yFract="0.5415424"
                           z3="11.17986"
                           zFract="0.43028257"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85021"
                           xFract="0.23825105"
                           y3="4.01828"
                           yFract="0.51743285"
                           z3="11.5747"
                           zFract="0.4454789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77547"
                           xFract="0.2286268"
                           y3="3.97376"
                           yFract="0.51170002"
                           z3="6.83273"
                           zFract="0.2629733"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87121"
                           xFract="0.24095521"
                           y3="7.70721"
                           yFract="0.99245538"
                           z3="7.01194"
                           zFract="0.26987061"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78587"
                           xFract="0.74504494"
                           y3="3.47819"
                           yFract="0.4478856"
                           z3="6.79441"
                           zFract="0.26149846"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.72322"
                           xFract="0.73697752"
                           y3="7.63361"
                           yFract="0.98297793"
                           z3="6.67964"
                           zFract="0.25708128"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.59691"
                           xFract="0.46317314"
                           y3="1.97112"
                           yFract="0.2538206"
                           z3="9.60309"
                           zFract="0.36959696"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75226"
                           xFract="0.48317752"
                           y3="5.67499"
                           yFract="0.73076695"
                           z3="9.84159"
                           zFract="0.37877618"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65572"
                           xFract="0.98582503"
                           y3="2.27268"
                           yFract="0.2926524"
                           z3="9.80736"
                           zFract="0.37745876"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06057"
                           xFract="0.00779958"
                           y3="5.90249"
                           yFract="0.76006207"
                           z3="9.88357"
                           zFract="0.38039188"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.75228"
                           xFract="0.22564063"
                           y3="1.91764"
                           yFract="0.24693399"
                           z3="5.34339"
                           zFract="0.20565263"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96209"
                           xFract="0.25265781"
                           y3="5.78051"
                           yFract="0.74435473"
                           z3="5.61086"
                           zFract="0.21594683"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60166"
                           xFract="0.72132427"
                           y3="1.81556"
                           yFract="0.23378918"
                           z3="5.35107"
                           zFract="0.20594821"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67936"
                           xFract="0.73132968"
                           y3="5.72755"
                           yFract="0.73753509"
                           z3="5.58228"
                           zFract="0.21484686"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74761"
                           xFract="0.48257874"
                           y3="3.77758"
                           yFract="0.48643797"
                           z3="5.49919"
                           zFract="0.21164895"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62364"
                           xFract="0.46661516"
                           y3="7.7013"
                           yFract="0.99169435"
                           z3="5.42147"
                           zFract="0.20865772"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00081"
                           xFract="0.0001043"
                           y3="3.86344"
                           yFract="0.49749414"
                           z3="5.52558"
                           zFract="0.21266463"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0289"
                           xFract="0.00372145"
                           y3="7.65407"
                           yFract="0.98561256"
                           z3="5.5900"
                           zFract="0.21514398"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89235"
                           xFract="0.24367741"
                           y3="2.18192"
                           yFract="0.28096526"
                           z3="8.16804"
                           zFract="0.31436577"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.1698"
                           xFract="0.27940457"
                           y3="5.68403"
                           yFract="0.73193103"
                           z3="8.30594"
                           zFract="0.31967317"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54623"
                           xFract="0.71418656"
                           y3="1.76246"
                           yFract="0.22695151"
                           z3="8.29972"
                           zFract="0.31943377"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63396"
                           xFract="0.72548353"
                           y3="6.54223"
                           yFract="0.84244122"
                           z3="10.02871"
                           zFract="0.38597792"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.23826"
                           xFract="0.54575961"
                           y3="3.97656"
                           yFract="0.51206057"
                           z3="8.36872"
                           zFract="0.3220894"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.4252"
                           xFract="0.44106209"
                           y3="7.73999"
                           yFract="0.99667645"
                           z3="8.79232"
                           zFract="0.33839262"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52072"
                           xFract="0.96844111"
                           y3="4.08285"
                           yFract="0.52574751"
                           z3="8.24667"
                           zFract="0.31739202"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12779"
                           xFract="0.01645548"
                           y3="0.10246"
                           yFract="0.01319375"
                           z3="8.71502"
                           zFract="0.33541755"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.83938"
                           xFract="0.23685647"
                           y3="2.14961"
                           yFract="0.27680471"
                           z3="10.91554"
                           zFract="0.42010961"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9271"
                           xFract="0.24815215"
                           y3="6.16923"
                           yFract="0.79441011"
                           z3="11.11705"
                           zFract="0.42786519"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82644"
                           xFract="0.49272966"
                           y3="3.72291"
                           yFract="0.47939813"
                           z3="11.05643"
                           zFract="0.42553209"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6302"
                           xFract="0.98253882"
                           y3="4.2169"
                           yFract="0.54300909"
                           z3="11.18916"
                           zFract="0.43064051"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85105"
                           xFract="0.23835922"
                           y3="4.01909"
                           yFract="0.51753715"
                           z3="11.56839"
                           zFract="0.44523604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77708"
                           xFract="0.22883412"
                           y3="3.97142"
                           yFract="0.5113987"
                           z3="6.83222"
                           zFract="0.26295367"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86921"
                           xFract="0.24069767"
                           y3="7.70899"
                           yFract="0.99268459"
                           z3="7.01545"
                           zFract="0.2700057"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78518"
                           xFract="0.74495609"
                           y3="3.47738"
                           yFract="0.4477813"
                           z3="6.79699"
                           zFract="0.26159776"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.72555"
                           xFract="0.73727755"
                           y3="7.63552"
                           yFract="0.98322388"
                           z3="6.67917"
                           zFract="0.25706319"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.59934"
                           xFract="0.46348605"
                           y3="1.97182"
                           yFract="0.25391074"
                           z3="9.60107"
                           zFract="0.36951922"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75117"
                           xFract="0.48303716"
                           y3="5.67708"
                           yFract="0.73103608"
                           z3="9.84502"
                           zFract="0.37890819"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65567"
                           xFract="0.98581859"
                           y3="2.27411"
                           yFract="0.29283654"
                           z3="9.80465"
                           zFract="0.37735446"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0582"
                           xFract="0.0074944"
                           y3="5.90409"
                           yFract="0.7602681"
                           z3="9.88498"
                           zFract="0.38044614"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.75487"
                           xFract="0.22597414"
                           y3="1.90733"
                           yFract="0.24560638"
                           z3="5.33746"
                           zFract="0.2054244"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96095"
                           xFract="0.25251101"
                           y3="5.78174"
                           yFract="0.74451312"
                           z3="5.60933"
                           zFract="0.21588794"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60191"
                           xFract="0.72135646"
                           y3="1.8159"
                           yFract="0.23383296"
                           z3="5.34453"
                           zFract="0.2056965"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68245"
                           xFract="0.73172757"
                           y3="5.73572"
                           yFract="0.73858714"
                           z3="5.58229"
                           zFract="0.21484724"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73933"
                           xFract="0.48151253"
                           y3="3.77468"
                           yFract="0.48606454"
                           z3="5.4997"
                           zFract="0.21166858"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62851"
                           xFract="0.46724227"
                           y3="7.70464"
                           yFract="0.99212444"
                           z3="5.41593"
                           zFract="0.2084445"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00244"
                           xFract="0.0003142"
                           y3="3.87007"
                           yFract="0.49834788"
                           z3="5.53438"
                           zFract="0.21300332"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03878"
                           xFract="0.00499369"
                           y3="7.6553"
                           yFract="0.98577094"
                           z3="5.57873"
                           zFract="0.21471023"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88552"
                           xFract="0.24279791"
                           y3="2.19037"
                           yFract="0.28205336"
                           z3="8.17239"
                           zFract="0.31453319"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.17208"
                           xFract="0.27969816"
                           y3="5.69486"
                           yFract="0.73332561"
                           z3="8.30089"
                           zFract="0.31947881"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55224"
                           xFract="0.71496047"
                           y3="1.76139"
                           yFract="0.22681372"
                           z3="8.2978"
                           zFract="0.31935988"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63124"
                           xFract="0.72513328"
                           y3="6.53803"
                           yFract="0.84190038"
                           z3="10.02781"
                           zFract="0.38594329"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.24246"
                           xFract="0.54630045"
                           y3="3.97577"
                           yFract="0.51195885"
                           z3="8.36213"
                           zFract="0.32183577"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.41474"
                           xFract="0.43971516"
                           y3="7.73461"
                           yFract="0.99598367"
                           z3="8.79409"
                           zFract="0.33846074"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52331"
                           xFract="0.96877463"
                           y3="4.07877"
                           yFract="0.52522213"
                           z3="8.24412"
                           zFract="0.31729388"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13506"
                           xFract="0.01739164"
                           y3="0.09961"
                           yFract="0.01282675"
                           z3="8.71542"
                           zFract="0.33543294"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.83598"
                           xFract="0.23641866"
                           y3="2.14576"
                           yFract="0.27630894"
                           z3="10.92335"
                           zFract="0.4204102"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93661"
                           xFract="0.24937675"
                           y3="6.16996"
                           yFract="0.79450411"
                           z3="11.11814"
                           zFract="0.42790714"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83267"
                           xFract="0.4935319"
                           y3="3.71116"
                           yFract="0.47788509"
                           z3="11.05908"
                           zFract="0.42563408"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.63569"
                           xFract="0.98324577"
                           y3="4.22795"
                           yFract="0.544432"
                           z3="11.19848"
                           zFract="0.43099921"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85193"
                           xFract="0.23847253"
                           y3="4.01991"
                           yFract="0.51764274"
                           z3="11.56199"
                           zFract="0.44498972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.77878"
                           xFract="0.22905303"
                           y3="3.96905"
                           yFract="0.51109351"
                           z3="6.83176"
                           zFract="0.26293596"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86722"
                           xFract="0.24044142"
                           y3="7.71079"
                           yFract="0.99291638"
                           z3="7.01899"
                           zFract="0.27014194"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7844"
                           xFract="0.74485565"
                           y3="3.47672"
                           yFract="0.44769631"
                           z3="6.79967"
                           zFract="0.26170091"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.72785"
                           xFract="0.73757372"
                           y3="7.63746"
                           yFract="0.98347369"
                           z3="6.6789"
                           zFract="0.2570528"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.60178"
                           xFract="0.46380025"
                           y3="1.9726"
                           yFract="0.25401118"
                           z3="9.5991"
                           zFract="0.3694434"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7501"
                           xFract="0.48289938"
                           y3="5.67913"
                           yFract="0.73130006"
                           z3="9.84848"
                           zFract="0.37904136"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65563"
                           xFract="0.98581344"
                           y3="2.27549"
                           yFract="0.29301424"
                           z3="9.80192"
                           zFract="0.37724939"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05585"
                           xFract="0.00719179"
                           y3="5.90573"
                           yFract="0.76047928"
                           z3="9.88639"
                           zFract="0.38050041"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.75765"
                           xFract="0.22633212"
                           y3="1.89705"
                           yFract="0.24428262"
                           z3="5.33219"
                           zFract="0.20522157"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95937"
                           xFract="0.25230755"
                           y3="5.78315"
                           yFract="0.74469469"
                           z3="5.60728"
                           zFract="0.21580904"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60333"
                           xFract="0.72153931"
                           y3="1.81604"
                           yFract="0.23385099"
                           z3="5.3386"
                           zFract="0.20546827"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68575"
                           xFract="0.73215251"
                           y3="5.74314"
                           yFract="0.73954261"
                           z3="5.58192"
                           zFract="0.214833"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73142"
                           xFract="0.48049396"
                           y3="3.77178"
                           yFract="0.48569111"
                           z3="5.50025"
                           zFract="0.21168975"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63379"
                           xFract="0.46792217"
                           y3="7.70805"
                           yFract="0.99256355"
                           z3="5.41096"
                           zFract="0.20825322"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00323"
                           xFract="0.00041593"
                           y3="3.87653"
                           yFract="0.49917974"
                           z3="5.54258"
                           zFract="0.21331891"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04815"
                           xFract="0.00620026"
                           y3="7.65652"
                           yFract="0.98592804"
                           z3="5.56742"
                           zFract="0.21427494"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87871"
                           xFract="0.24192099"
                           y3="2.19848"
                           yFract="0.28309768"
                           z3="8.17655"
                           zFract="0.31469329"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.17302"
                           xFract="0.27981921"
                           y3="5.70545"
                           yFract="0.73468928"
                           z3="8.29544"
                           zFract="0.31926905"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55865"
                           xFract="0.71578588"
                           y3="1.7604"
                           yFract="0.22668624"
                           z3="8.29553"
                           zFract="0.31927251"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.62954"
                           xFract="0.72491437"
                           y3="6.5339"
                           yFract="0.84136856"
                           z3="10.02687"
                           zFract="0.38590711"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.24651"
                           xFract="0.54682196"
                           y3="3.97502"
                           yFract="0.51186227"
                           z3="8.35524"
                           zFract="0.32157059"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.40445"
                           xFract="0.43839012"
                           y3="7.72964"
                           yFract="0.99534369"
                           z3="8.7952"
                           zFract="0.33850346"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52576"
                           xFract="0.96909011"
                           y3="4.07487"
                           yFract="0.52471993"
                           z3="8.24167"
                           zFract="0.31719959"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14249"
                           xFract="0.0183484"
                           y3="0.09627"
                           yFract="0.01239666"
                           z3="8.71525"
                           zFract="0.3354264"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.83238"
                           xFract="0.23595509"
                           y3="2.14183"
                           yFract="0.27580288"
                           z3="10.93147"
                           zFract="0.42072271"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94588"
                           xFract="0.25057045"
                           y3="6.16996"
                           yFract="0.79450411"
                           z3="11.1191"
                           zFract="0.42794409"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8385"
                           xFract="0.49428262"
                           y3="3.69977"
                           yFract="0.4764184"
                           z3="11.06182"
                           zFract="0.42573953"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.64143"
                           xFract="0.98398491"
                           y3="4.23861"
                           yFract="0.54580468"
                           z3="11.20775"
                           zFract="0.43135598"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85287"
                           xFract="0.23859358"
                           y3="4.02074"
                           yFract="0.51774962"
                           z3="11.55552"
                           zFract="0.44474071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s9s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.78057"
                           xFract="0.22928353"
                           y3="3.96666"
                           yFract="0.51078575"
                           z3="6.83134"
                           zFract="0.2629198"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86524"
                           xFract="0.24018646"
                           y3="7.7126"
                           yFract="0.99314945"
                           z3="7.02252"
                           zFract="0.2702778"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78354"
                           xFract="0.74474491"
                           y3="3.47621"
                           yFract="0.44763064"
                           z3="6.80244"
                           zFract="0.26180752"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.73013"
                           xFract="0.73786732"
                           y3="7.63945"
                           yFract="0.98372994"
                           z3="6.67881"
                           zFract="0.25704933"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.60422"
                           xFract="0.46411445"
                           y3="1.97346"
                           yFract="0.25412192"
                           z3="9.59718"
                           zFract="0.3693695"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74904"
                           xFract="0.48276288"
                           y3="5.68113"
                           yFract="0.7315576"
                           z3="9.85196"
                           zFract="0.37917529"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65558"
                           xFract="0.985807"
                           y3="2.27683"
                           yFract="0.29318679"
                           z3="9.79918"
                           zFract="0.37714393"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05352"
                           xFract="0.00689176"
                           y3="5.9074"
                           yFract="0.76069433"
                           z3="9.88778"
                           zFract="0.38055391"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.76061"
                           xFract="0.22671328"
                           y3="1.88687"
                           yFract="0.24297175"
                           z3="5.32762"
                           zFract="0.20504568"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95738"
                           xFract="0.2520513"
                           y3="5.78473"
                           yFract="0.74489814"
                           z3="5.60472"
                           zFract="0.21571051"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60594"
                           xFract="0.7218754"
                           y3="1.81599"
                           yFract="0.23384455"
                           z3="5.33332"
                           zFract="0.20526506"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68925"
                           xFract="0.73260321"
                           y3="5.74977"
                           yFract="0.74039635"
                           z3="5.58119"
                           zFract="0.21480491"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72392"
                           xFract="0.47952819"
                           y3="3.7689"
                           yFract="0.48532025"
                           z3="5.50083"
                           zFract="0.21171207"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63946"
                           xFract="0.4686523"
                           y3="7.71152"
                           yFract="0.99301038"
                           z3="5.40662"
                           zFract="0.20808618"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0032"
                           xFract="0.00041206"
                           y3="3.88276"
                           yFract="0.49998197"
                           z3="5.55012"
                           zFract="0.21360911"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05693"
                           xFract="0.00733086"
                           y3="7.65772"
                           yFract="0.98608257"
                           z3="5.55618"
                           zFract="0.21384234"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87193"
                           xFract="0.24104793"
                           y3="2.20617"
                           yFract="0.28408792"
                           z3="8.18055"
                           zFract="0.31484724"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.17265"
                           xFract="0.27977156"
                           y3="5.7157"
                           yFract="0.73600917"
                           z3="8.28962"
                           zFract="0.31904505"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56544"
                           xFract="0.71666023"
                           y3="1.75948"
                           yFract="0.22656777"
                           z3="8.29296"
                           zFract="0.3191736"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.62885"
                           xFract="0.72482552"
                           y3="6.52984"
                           yFract="0.84084576"
                           z3="10.02589"
                           zFract="0.38586939"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.25037"
                           xFract="0.54731901"
                           y3="3.97433"
                           yFract="0.51177342"
                           z3="8.34812"
                           zFract="0.32129656"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.39437"
                           xFract="0.43709212"
                           y3="7.72516"
                           yFract="0.9947668"
                           z3="8.79569"
                           zFract="0.33852232"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52807"
                           xFract="0.96938757"
                           y3="4.07122"
                           yFract="0.52424992"
                           z3="8.23935"
                           zFract="0.3171103"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15006"
                           xFract="0.01932319"
                           y3="0.09246"
                           yFract="0.01190605"
                           z3="8.71452"
                           zFract="0.33539831"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.82862"
                           xFract="0.23547091"
                           y3="2.13782"
                           yFract="0.27528651"
                           z3="10.93982"
                           zFract="0.42104408"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95488"
                           xFract="0.25172938"
                           y3="6.16924"
                           yFract="0.79441139"
                           z3="11.11992"
                           zFract="0.42797565"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84393"
                           xFract="0.49498184"
                           y3="3.68877"
                           yFract="0.47500193"
                           z3="11.06461"
                           zFract="0.42584691"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.64741"
                           xFract="0.98475495"
                           y3="4.24887"
                           yFract="0.54712586"
                           z3="11.21696"
                           zFract="0.43171045"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85387"
                           xFract="0.23872235"
                           y3="4.02156"
                           yFract="0.51785521"
                           z3="11.54898"
                           zFract="0.444489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.78244"
                           xFract="0.22952432"
                           y3="3.96426"
                           yFract="0.51047671"
                           z3="6.83098"
                           zFract="0.26290594"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86327"
                           xFract="0.23993278"
                           y3="7.71442"
                           yFract="0.99338381"
                           z3="7.02604"
                           zFract="0.27041328"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78259"
                           xFract="0.74462258"
                           y3="3.47584"
                           yFract="0.44758299"
                           z3="6.80528"
                           zFract="0.26191682"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.73237"
                           xFract="0.73815576"
                           y3="7.64148"
                           yFract="0.98399135"
                           z3="6.67889"
                           zFract="0.25705241"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.60667"
                           xFract="0.46442994"
                           y3="1.97441"
                           yFract="0.25424425"
                           z3="9.59532"
                           zFract="0.36929791"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74798"
                           xFract="0.48262639"
                           y3="5.68308"
                           yFract="0.7318087"
                           z3="9.85546"
                           zFract="0.37931"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65554"
                           xFract="0.98580185"
                           y3="2.27811"
                           yFract="0.29335162"
                           z3="9.79645"
                           zFract="0.37703886"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05123"
                           xFract="0.00659687"
                           y3="5.90909"
                           yFract="0.76091195"
                           z3="9.88916"
                           zFract="0.38060702"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.76373"
                           xFract="0.22711504"
                           y3="1.87682"
                           yFract="0.24167761"
                           z3="5.3238"
                           zFract="0.20489866"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95499"
                           xFract="0.25174354"
                           y3="5.78647"
                           yFract="0.7451222"
                           z3="5.6017"
                           zFract="0.21559428"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60972"
                           xFract="0.72236215"
                           y3="1.81579"
                           yFract="0.2338188"
                           z3="5.32877"
                           zFract="0.20508994"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69293"
                           xFract="0.73307708"
                           y3="5.75561"
                           yFract="0.74114837"
                           z3="5.5801"
                           zFract="0.21476296"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71686"
                           xFract="0.47861907"
                           y3="3.76605"
                           yFract="0.48495326"
                           z3="5.50147"
                           zFract="0.2117367"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6455"
                           xFract="0.46943007"
                           y3="7.71501"
                           yFract="0.99345979"
                           z3="5.40295"
                           zFract="0.20794493"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00234"
                           xFract="0.00030132"
                           y3="3.88873"
                           yFract="0.50075073"
                           z3="5.55701"
                           zFract="0.21387429"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06505"
                           xFract="0.00837647"
                           y3="7.6589"
                           yFract="0.98623452"
                           z3="5.54505"
                           zFract="0.21341398"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.86525"
                           xFract="0.24018775"
                           y3="2.21342"
                           yFract="0.2850215"
                           z3="8.18443"
                           zFract="0.31499657"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.17102"
                           xFract="0.27956167"
                           y3="5.72553"
                           yFract="0.73727497"
                           z3="8.28347"
                           zFract="0.31880836"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57256"
                           xFract="0.71757707"
                           y3="1.75862"
                           yFract="0.22645703"
                           z3="8.29011"
                           zFract="0.31906391"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.62916"
                           xFract="0.72486544"
                           y3="6.52589"
                           yFract="0.84033712"
                           z3="10.02487"
                           zFract="0.38583013"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.25399"
                           xFract="0.54778516"
                           y3="3.9737"
                           yFract="0.51169229"
                           z3="8.34084"
                           zFract="0.32101637"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.38458"
                           xFract="0.43583147"
                           y3="7.72127"
                           yFract="0.99426588"
                           z3="8.79562"
                           zFract="0.33851962"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53023"
                           xFract="0.96966571"
                           y3="4.06781"
                           yFract="0.52381081"
                           z3="8.23722"
                           zFract="0.31702832"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15773"
                           xFract="0.02031085"
                           y3="0.08821"
                           yFract="0.01135878"
                           z3="8.71329"
                           zFract="0.33535097"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.82474"
                           xFract="0.23497128"
                           y3="2.13374"
                           yFract="0.27476113"
                           z3="10.94835"
                           zFract="0.42137238"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96359"
                           xFract="0.25285096"
                           y3="6.16779"
                           yFract="0.79422468"
                           z3="11.12061"
                           zFract="0.4280022"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84893"
                           xFract="0.49562569"
                           y3="3.67814"
                           yFract="0.47363311"
                           z3="11.06741"
                           zFract="0.42595468"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65363"
                           xFract="0.9855559"
                           y3="4.2587"
                           yFract="0.54839167"
                           z3="11.22604"
                           zFract="0.43205992"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85492"
                           xFract="0.23885755"
                           y3="4.02237"
                           yFract="0.51795951"
                           z3="11.54241"
                           zFract="0.44423614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.78439"
                           xFract="0.22977543"
                           y3="3.96185"
                           yFract="0.51016637"
                           z3="6.83065"
                           zFract="0.26289324"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86131"
                           xFract="0.23968039"
                           y3="7.71623"
                           yFract="0.99361688"
                           z3="7.02953"
                           zFract="0.2705476"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78158"
                           xFract="0.74449252"
                           y3="3.47562"
                           yFract="0.44755466"
                           z3="6.80818"
                           zFract="0.26202843"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.73459"
                           xFract="0.73844163"
                           y3="7.64355"
                           yFract="0.9842579"
                           z3="6.67913"
                           zFract="0.25706165"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6091"
                           xFract="0.46474285"
                           y3="1.97542"
                           yFract="0.25437431"
                           z3="9.59353"
                           zFract="0.36922902"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74694"
                           xFract="0.48249247"
                           y3="5.68497"
                           yFract="0.73205207"
                           z3="9.85897"
                           zFract="0.37944509"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65551"
                           xFract="0.98579799"
                           y3="2.27936"
                           yFract="0.29351258"
                           z3="9.79371"
                           zFract="0.37693341"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04897"
                           xFract="0.00630585"
                           y3="5.91081"
                           yFract="0.76113343"
                           z3="9.89054"
                           zFract="0.38066013"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7670"
                           xFract="0.22753612"
                           y3="1.86695"
                           yFract="0.24040665"
                           z3="5.32076"
                           zFract="0.20478166"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95224"
                           xFract="0.25138943"
                           y3="5.78834"
                           yFract="0.745363"
                           z3="5.59823"
                           zFract="0.21546073"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.61466"
                           xFract="0.72299827"
                           y3="1.81546"
                           yFract="0.2337763"
                           z3="5.32498"
                           zFract="0.20494408"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69676"
                           xFract="0.73357027"
                           y3="5.76061"
                           yFract="0.74179222"
                           z3="5.57869"
                           zFract="0.21470869"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71029"
                           xFract="0.47777306"
                           y3="3.76323"
                           yFract="0.48459013"
                           z3="5.50216"
                           zFract="0.21176326"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65191"
                           xFract="0.47025548"
                           y3="7.71848"
                           yFract="0.99390662"
                           z3="5.39998"
                           zFract="0.20783063"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00068"
                           xFract="0.00008756"
                           y3="3.8944"
                           yFract="0.50148085"
                           z3="5.56326"
                           zFract="0.21411483"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07247"
                           xFract="0.00933194"
                           y3="7.66007"
                           yFract="0.98638518"
                           z3="5.53413"
                           zFract="0.2129937"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.85868"
                           xFract="0.23934173"
                           y3="2.22019"
                           yFract="0.28589328"
                           z3="8.18822"
                           zFract="0.31514244"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.16815"
                           xFract="0.2791921"
                           y3="5.7349"
                           yFract="0.73848155"
                           z3="8.27703"
                           zFract="0.3185605"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5800"
                           xFract="0.71853512"
                           y3="1.75781"
                           yFract="0.22635273"
                           z3="8.28706"
                           zFract="0.31894653"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63047"
                           xFract="0.72503412"
                           y3="6.52207"
                           yFract="0.83984522"
                           z3="10.02381"
                           zFract="0.38578934"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.25733"
                           xFract="0.54821525"
                           y3="3.97317"
                           yFract="0.51162404"
                           z3="8.33345"
                           zFract="0.32073195"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.37514"
                           xFract="0.43461588"
                           y3="7.71803"
                           yFract="0.99384867"
                           z3="8.79503"
                           zFract="0.33849692"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53222"
                           xFract="0.96992197"
                           y3="4.06467"
                           yFract="0.52340647"
                           z3="8.2353"
                           zFract="0.31695442"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16547"
                           xFract="0.02130753"
                           y3="0.08355"
                           yFract="0.01075871"
                           z3="8.71158"
                           zFract="0.33528515"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.82075"
                           xFract="0.23445749"
                           y3="2.12959"
                           yFract="0.27422674"
                           z3="10.95701"
                           zFract="0.42170568"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97202"
                           xFract="0.25393649"
                           y3="6.16562"
                           yFract="0.79394525"
                           z3="11.12117"
                           zFract="0.42802375"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8535"
                           xFract="0.49621417"
                           y3="3.66792"
                           yFract="0.47231708"
                           z3="11.07016"
                           zFract="0.42606052"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66005"
                           xFract="0.9863826"
                           y3="4.2681"
                           yFract="0.5496021"
                           z3="11.23496"
                           zFract="0.43240322"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85604"
                           xFract="0.23900178"
                           y3="4.02317"
                           yFract="0.51806253"
                           z3="11.53579"
                           zFract="0.44398136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O1O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s9;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.78642"
                           xFract="0.23003683"
                           y3="3.95946"
                           yFract="0.50985861"
                           z3="6.83035"
                           zFract="0.2628817"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85936"
                           xFract="0.23942929"
                           y3="7.71804"
                           yFract="0.99384996"
                           z3="7.03299"
                           zFract="0.27068076"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7805"
                           xFract="0.74435345"
                           y3="3.47555"
                           yFract="0.44754565"
                           z3="6.81113"
                           zFract="0.26214197"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.73678"
                           xFract="0.73872363"
                           y3="7.64566"
                           yFract="0.9845296"
                           z3="6.67954"
                           zFract="0.25707743"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.61151"
                           xFract="0.46505318"
                           y3="1.97651"
                           yFract="0.25451467"
                           z3="9.5918"
                           zFract="0.36916244"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74589"
                           xFract="0.48235726"
                           y3="5.6868"
                           yFract="0.73228772"
                           z3="9.86248"
                           zFract="0.37958018"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65548"
                           xFract="0.98579412"
                           y3="2.28055"
                           yFract="0.29366582"
                           z3="9.79098"
                           zFract="0.37682834"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04674"
                           xFract="0.0060187"
                           y3="5.91255"
                           yFract="0.76135749"
                           z3="9.89189"
                           zFract="0.38071209"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7704"
                           xFract="0.22797394"
                           y3="1.85734"
                           yFract="0.23916918"
                           z3="5.31853"
                           zFract="0.20469583"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94914"
                           xFract="0.25099024"
                           y3="5.79034"
                           yFract="0.74562054"
                           z3="5.59435"
                           zFract="0.2153114"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6207"
                           xFract="0.72377604"
                           y3="1.81504"
                           yFract="0.23372222"
                           z3="5.32196"
                           zFract="0.20482785"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70072"
                           xFract="0.7340802"
                           y3="5.76478"
                           yFract="0.74232919"
                           z3="5.57695"
                           zFract="0.21464172"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70425"
                           xFract="0.47699529"
                           y3="3.76045"
                           yFract="0.48423215"
                           z3="5.50292"
                           zFract="0.21179251"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65867"
                           xFract="0.47112596"
                           y3="7.7219"
                           yFract="0.99434701"
                           z3="5.39773"
                           zFract="0.20774403"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76405"
                           xFract="0.99977465"
                           y3="3.89975"
                           yFract="0.50216977"
                           z3="5.56889"
                           zFract="0.21433151"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07914"
                           xFract="0.01019084"
                           y3="7.66122"
                           yFract="0.98653326"
                           z3="5.52348"
                           zFract="0.21258381"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.85226"
                           xFract="0.23851503"
                           y3="2.22646"
                           yFract="0.28670066"
                           z3="8.19198"
                           zFract="0.31528715"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.16409"
                           xFract="0.27866929"
                           y3="5.74374"
                           yFract="0.73961987"
                           z3="8.27037"
                           zFract="0.31830417"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58773"
                           xFract="0.71953051"
                           y3="1.75704"
                           yFract="0.22625357"
                           z3="8.28384"
                           zFract="0.3188226"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63275"
                           xFract="0.72532772"
                           y3="6.51839"
                           yFract="0.83937135"
                           z3="10.02272"
                           zFract="0.38574738"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26035"
                           xFract="0.54860414"
                           y3="3.97276"
                           yFract="0.51157125"
                           z3="8.32605"
                           zFract="0.32044715"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.36611"
                           xFract="0.43345309"
                           y3="7.71552"
                           yFract="0.99352546"
                           z3="8.79398"
                           zFract="0.33845651"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53401"
                           xFract="0.97015246"
                           y3="4.0618"
                           yFract="0.52303691"
                           z3="8.23366"
                           zFract="0.3168913"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17324"
                           xFract="0.02230807"
                           y3="0.07852"
                           yFract="0.010111"
                           z3="8.70941"
                           zFract="0.33520163"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.81669"
                           xFract="0.23393469"
                           y3="2.12539"
                           yFract="0.2736859"
                           z3="10.96575"
                           zFract="0.42204206"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98014"
                           xFract="0.2549821"
                           y3="6.16273"
                           yFract="0.7935731"
                           z3="11.12162"
                           zFract="0.42804107"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85766"
                           xFract="0.49674985"
                           y3="3.65813"
                           yFract="0.47105643"
                           z3="11.07284"
                           zFract="0.42616366"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66665"
                           xFract="0.98723248"
                           y3="4.27705"
                           yFract="0.55075459"
                           z3="11.24369"
                           zFract="0.43273922"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85722"
                           xFract="0.23915373"
                           y3="4.02395"
                           yFract="0.51816297"
                           z3="11.52915"
                           zFract="0.4437258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OOO3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.78852"
                           xFract="0.23030724"
                           y3="3.95708"
                           yFract="0.50955214"
                           z3="6.83008"
                           zFract="0.26287131"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85742"
                           xFract="0.23917948"
                           y3="7.71985"
                           yFract="0.99408303"
                           z3="7.03641"
                           zFract="0.27081239"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77936"
                           xFract="0.74420665"
                           y3="3.47561"
                           yFract="0.44755338"
                           z3="6.81412"
                           zFract="0.26225705"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.73895"
                           xFract="0.73900306"
                           y3="7.6478"
                           yFract="0.98480517"
                           z3="6.68008"
                           zFract="0.25709821"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.61391"
                           xFract="0.46536223"
                           y3="1.97766"
                           yFract="0.25466275"
                           z3="9.59013"
                           zFract="0.36909817"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74485"
                           xFract="0.48222334"
                           y3="5.68857"
                           yFract="0.73251565"
                           z3="9.86598"
                           zFract="0.37971489"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65547"
                           xFract="0.98579284"
                           y3="2.28171"
                           yFract="0.29381519"
                           z3="9.78825"
                           zFract="0.37672327"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04456"
                           xFract="0.00573798"
                           y3="5.91431"
                           yFract="0.76158413"
                           z3="9.89323"
                           zFract="0.38076366"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.77393"
                           xFract="0.22842849"
                           y3="1.84802"
                           yFract="0.23796904"
                           z3="5.31713"
                           zFract="0.20464195"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94575"
                           xFract="0.25055371"
                           y3="5.79244"
                           yFract="0.74589096"
                           z3="5.5901"
                           zFract="0.21514783"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.62784"
                           xFract="0.72469546"
                           y3="1.81456"
                           yFract="0.23366041"
                           z3="5.31974"
                           zFract="0.2047424"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70477"
                           xFract="0.73460172"
                           y3="5.76811"
                           yFract="0.74275799"
                           z3="5.57491"
                           zFract="0.21456321"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69874"
                           xFract="0.47628577"
                           y3="3.75774"
                           yFract="0.48388318"
                           z3="5.50375"
                           zFract="0.21182445"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66574"
                           xFract="0.47203636"
                           y3="7.72527"
                           yFract="0.99478096"
                           z3="5.3962"
                           zFract="0.20768514"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76088"
                           xFract="0.99936645"
                           y3="3.90471"
                           yFract="0.50280847"
                           z3="5.57388"
                           zFract="0.21452357"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08503"
                           xFract="0.01094929"
                           y3="7.66236"
                           yFract="0.98668006"
                           z3="5.51313"
                           zFract="0.21218546"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84601"
                           xFract="0.23771022"
                           y3="2.23221"
                           yFract="0.28744109"
                           z3="8.19574"
                           zFract="0.31543187"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.15891"
                           xFract="0.27800227"
                           y3="5.75199"
                           yFract="0.74068222"
                           z3="8.26354"
                           zFract="0.3180413"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59571"
                           xFract="0.72055809"
                           y3="1.75628"
                           yFract="0.22615571"
                           z3="8.28052"
                           zFract="0.31869482"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63597"
                           xFract="0.72574236"
                           y3="6.51485"
                           yFract="0.8389155"
                           z3="10.02159"
                           zFract="0.38570389"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26299"
                           xFract="0.54894409"
                           y3="3.97246"
                           yFract="0.51153262"
                           z3="8.31871"
                           zFract="0.32016465"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.35754"
                           xFract="0.43234953"
                           y3="7.7138"
                           yFract="0.99330397"
                           z3="8.79253"
                           zFract="0.3384007"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5356"
                           xFract="0.97035721"
                           y3="4.05922"
                           yFract="0.52270468"
                           z3="8.23235"
                           zFract="0.31684089"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18097"
                           xFract="0.02330346"
                           y3="0.07315"
                           yFract="0.00941951"
                           z3="8.70683"
                           zFract="0.33510234"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.81258"
                           xFract="0.23340544"
                           y3="2.12116"
                           yFract="0.27314121"
                           z3="10.97453"
                           zFract="0.42237998"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98794"
                           xFract="0.2559865"
                           y3="6.15916"
                           yFract="0.79311339"
                           z3="11.12194"
                           zFract="0.42805339"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86142"
                           xFract="0.49723403"
                           y3="3.64878"
                           yFract="0.46985243"
                           z3="11.07539"
                           zFract="0.42626181"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67341"
                           xFract="0.98810296"
                           y3="4.28553"
                           yFract="0.55184656"
                           z3="11.2522"
                           zFract="0.43306674"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85847"
                           xFract="0.23931469"
                           y3="4.02471"
                           yFract="0.51826084"
                           z3="11.52248"
                           zFract="0.44346909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.7907"
                           xFract="0.23058796"
                           y3="3.95472"
                           yFract="0.50924824"
                           z3="6.82983"
                           zFract="0.26286168"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8555"
                           xFract="0.23893224"
                           y3="7.72164"
                           yFract="0.99431353"
                           z3="7.03977"
                           zFract="0.27094171"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77816"
                           xFract="0.74405213"
                           y3="3.47582"
                           yFract="0.44758042"
                           z3="6.81714"
                           zFract="0.26237328"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74109"
                           xFract="0.73927863"
                           y3="7.64997"
                           yFract="0.9850846"
                           z3="6.68077"
                           zFract="0.25712477"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.61628"
                           xFract="0.46566741"
                           y3="1.97889"
                           yFract="0.25482114"
                           z3="9.58852"
                           zFract="0.3690362"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74381"
                           xFract="0.48208942"
                           y3="5.69027"
                           yFract="0.73273455"
                           z3="9.86947"
                           zFract="0.37984921"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65548"
                           xFract="0.98579412"
                           y3="2.28282"
                           yFract="0.29395812"
                           z3="9.78553"
                           zFract="0.37661858"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04243"
                           xFract="0.0054637"
                           y3="5.91609"
                           yFract="0.76181334"
                           z3="9.89455"
                           zFract="0.38081447"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.77758"
                           xFract="0.2288985"
                           y3="1.83901"
                           yFract="0.23680883"
                           z3="5.31657"
                           zFract="0.2046204"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94208"
                           xFract="0.25008112"
                           y3="5.7946"
                           yFract="0.7461691"
                           z3="5.58551"
                           zFract="0.21497117"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.63603"
                           xFract="0.72575008"
                           y3="1.81402"
                           yFract="0.23359087"
                           z3="5.31833"
                           zFract="0.20468814"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70888"
                           xFract="0.73513096"
                           y3="5.77059"
                           yFract="0.74307734"
                           z3="5.57258"
                           zFract="0.21447353"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69379"
                           xFract="0.47564836"
                           y3="3.7551"
                           yFract="0.48354323"
                           z3="5.50466"
                           zFract="0.21185948"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67314"
                           xFract="0.47298926"
                           y3="7.72855"
                           yFract="0.99520333"
                           z3="5.39542"
                           zFract="0.20765512"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7570"
                           xFract="0.99886683"
                           y3="3.90926"
                           yFract="0.50339437"
                           z3="5.57823"
                           zFract="0.21469099"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09013"
                           xFract="0.01160602"
                           y3="7.6635"
                           yFract="0.98682686"
                           z3="5.50311"
                           zFract="0.21179982"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83996"
                           xFract="0.23693116"
                           y3="2.23741"
                           yFract="0.28811069"
                           z3="8.19952"
                           zFract="0.31557735"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.15266"
                           xFract="0.27719746"
                           y3="5.75959"
                           yFract="0.74166087"
                           z3="8.25658"
                           zFract="0.31777343"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6039"
                           xFract="0.72161271"
                           y3="1.75553"
                           yFract="0.22605913"
                           z3="8.27717"
                           zFract="0.31856589"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64007"
                           xFract="0.72627031"
                           y3="6.51147"
                           yFract="0.83848026"
                           z3="10.02042"
                           zFract="0.38565886"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26521"
                           xFract="0.54922996"
                           y3="3.9723"
                           yFract="0.51151201"
                           z3="8.3115"
                           zFract="0.31988716"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.34949"
                           xFract="0.43131294"
                           y3="7.7129"
                           yFract="0.99318808"
                           z3="8.79073"
                           zFract="0.33833142"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53696"
                           xFract="0.97053233"
                           y3="4.05696"
                           yFract="0.52241366"
                           z3="8.23141"
                           zFract="0.31680471"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18864"
                           xFract="0.02429112"
                           y3="0.06748"
                           yFract="0.00868938"
                           z3="8.70388"
                           zFract="0.3349888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.80841"
                           xFract="0.23286847"
                           y3="2.1169"
                           yFract="0.27259265"
                           z3="10.98332"
                           zFract="0.42271828"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99544"
                           xFract="0.25695228"
                           y3="6.15492"
                           yFract="0.79256741"
                           z3="11.12215"
                           zFract="0.42806147"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86476"
                           xFract="0.49766412"
                           y3="3.63988"
                           yFract="0.46870638"
                           z3="11.07778"
                           zFract="0.42635379"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68031"
                           xFract="0.98899148"
                           y3="4.29351"
                           yFract="0.55287414"
                           z3="11.26047"
                           zFract="0.43338503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.85979"
                           xFract="0.23948466"
                           y3="4.02544"
                           yFract="0.51835484"
                           z3="11.5158"
                           zFract="0.443212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7;s6s8s10;s9s11;s9s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.79294"
                           xFract="0.23087641"
                           y3="3.95239"
                           yFract="0.50894821"
                           z3="6.82958"
                           zFract="0.26285206"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85358"
                           xFract="0.238685"
                           y3="7.72343"
                           yFract="0.99454403"
                           z3="7.04306"
                           zFract="0.27106833"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77691"
                           xFract="0.74389116"
                           y3="3.47617"
                           yFract="0.44762549"
                           z3="6.82018"
                           zFract="0.26249028"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74322"
                           xFract="0.73955291"
                           y3="7.65217"
                           yFract="0.9853679"
                           z3="6.68158"
                           zFract="0.25715594"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.61862"
                           xFract="0.46596873"
                           y3="1.98018"
                           yFract="0.25498725"
                           z3="9.58698"
                           zFract="0.36897693"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74276"
                           xFract="0.48195421"
                           y3="5.69192"
                           yFract="0.73294702"
                           z3="9.87295"
                           zFract="0.37998314"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65551"
                           xFract="0.98579799"
                           y3="2.28389"
                           yFract="0.29409591"
                           z3="9.78282"
                           zFract="0.37651428"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04033"
                           xFract="0.00519328"
                           y3="5.91789"
                           yFract="0.76204512"
                           z3="9.89585"
                           zFract="0.3808645"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78134"
                           xFract="0.22938268"
                           y3="1.83036"
                           yFract="0.23569497"
                           z3="5.31687"
                           zFract="0.20463195"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93816"
                           xFract="0.24957635"
                           y3="5.79681"
                           yFract="0.74645368"
                           z3="5.58061"
                           zFract="0.21478259"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64525"
                           xFract="0.72693734"
                           y3="1.81345"
                           yFract="0.23351747"
                           z3="5.31773"
                           zFract="0.20466505"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71305"
                           xFract="0.73566793"
                           y3="5.77224"
                           yFract="0.74328981"
                           z3="5.56999"
                           zFract="0.21437385"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.6894"
                           xFract="0.47508306"
                           y3="3.75254"
                           yFract="0.48321358"
                           z3="5.50564"
                           zFract="0.21189719"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68084"
                           xFract="0.47398079"
                           y3="7.73173"
                           yFract="0.99561282"
                           z3="5.3954"
                           zFract="0.20765435"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75247"
                           xFract="0.9982835"
                           y3="3.91337"
                           yFract="0.50392361"
                           z3="5.58196"
                           zFract="0.21483454"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09443"
                           xFract="0.01215973"
                           y3="7.66466"
                           yFract="0.98697623"
                           z3="5.49347"
                           zFract="0.2114288"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83414"
                           xFract="0.23618172"
                           y3="2.24205"
                           yFract="0.28870818"
                           z3="8.20333"
                           zFract="0.31572398"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.14542"
                           xFract="0.27626516"
                           y3="5.76648"
                           yFract="0.7425481"
                           z3="8.24958"
                           zFract="0.31750402"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61224"
                           xFract="0.72268665"
                           y3="1.75478"
                           yFract="0.22596255"
                           z3="8.27382"
                           zFract="0.31843695"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64502"
                           xFract="0.72690772"
                           y3="6.50825"
                           yFract="0.83806562"
                           z3="10.01922"
                           zFract="0.38561268"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26696"
                           xFract="0.5494553"
                           y3="3.9723"
                           yFract="0.51151201"
                           z3="8.30449"
                           zFract="0.31961736"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.34201"
                           xFract="0.43034974"
                           y3="7.71285"
                           yFract="0.99318164"
                           z3="8.78864"
                           zFract="0.33825098"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5381"
                           xFract="0.97067913"
                           y3="4.05502"
                           yFract="0.52216385"
                           z3="8.23086"
                           zFract="0.31678354"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19621"
                           xFract="0.02526591"
                           y3="0.06155"
                           yFract="0.00792578"
                           z3="8.70058"
                           zFract="0.33486179"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.80421"
                           xFract="0.23232764"
                           y3="2.11262"
                           yFract="0.27204152"
                           z3="10.99208"
                           zFract="0.42305543"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00264"
                           xFract="0.25787942"
                           y3="6.15003"
                           yFract="0.79193773"
                           z3="11.12224"
                           zFract="0.42806494"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86773"
                           xFract="0.49804656"
                           y3="3.63144"
                           yFract="0.46761956"
                           z3="11.07998"
                           zFract="0.42643846"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68734"
                           xFract="0.98989673"
                           y3="4.30099"
                           yFract="0.55383734"
                           z3="11.26849"
                           zFract="0.4336937"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.86118"
                           xFract="0.23966365"
                           y3="4.02612"
                           yFract="0.5184424"
                           z3="11.5091"
                           zFract="0.44295413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.79524"
                           xFract="0.23117258"
                           y3="3.95009"
                           yFract="0.50865204"
                           z3="6.82934"
                           zFract="0.26284283"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85168"
                           xFract="0.23844034"
                           y3="7.7252"
                           yFract="0.99477195"
                           z3="7.04629"
                           zFract="0.27119264"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77563"
                           xFract="0.74372634"
                           y3="3.47666"
                           yFract="0.44768858"
                           z3="6.82323"
                           zFract="0.26260767"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74533"
                           xFract="0.73982462"
                           y3="7.6544"
                           yFract="0.98565505"
                           z3="6.68251"
                           zFract="0.25719174"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.62094"
                           xFract="0.46626748"
                           y3="1.98153"
                           yFract="0.25516109"
                           z3="9.58549"
                           zFract="0.36891958"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74172"
                           xFract="0.48182029"
                           y3="5.69351"
                           yFract="0.73315177"
                           z3="9.8764"
                           zFract="0.38011592"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65555"
                           xFract="0.98580314"
                           y3="2.28492"
                           yFract="0.29422854"
                           z3="9.78011"
                           zFract="0.37640998"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03829"
                           xFract="0.00493059"
                           y3="5.9197"
                           yFract="0.76227819"
                           z3="9.89713"
                           zFract="0.38091377"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78519"
                           xFract="0.22987844"
                           y3="1.82209"
                           yFract="0.23463004"
                           z3="5.31803"
                           zFract="0.20467659"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93402"
                           xFract="0.24904324"
                           y3="5.79904"
                           yFract="0.74674084"
                           z3="5.57544"
                           zFract="0.21458361"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65543"
                           xFract="0.72824822"
                           y3="1.81286"
                           yFract="0.2334415"
                           z3="5.31794"
                           zFract="0.20467313"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71724"
                           xFract="0.73620747"
                           y3="5.77309"
                           yFract="0.74339926"
                           z3="5.56715"
                           zFract="0.21426455"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.68559"
                           xFract="0.47459244"
                           y3="3.75007"
                           yFract="0.48289552"
                           z3="5.50671"
                           zFract="0.21193837"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68885"
                           xFract="0.47501223"
                           y3="7.73479"
                           yFract="0.99600685"
                           z3="5.39615"
                           zFract="0.20768322"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74731"
                           xFract="0.99761905"
                           y3="3.9170"
                           yFract="0.50439105"
                           z3="5.58508"
                           zFract="0.21495462"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09791"
                           xFract="0.01260784"
                           y3="7.66583"
                           yFract="0.98712689"
                           z3="5.48424"
                           zFract="0.21107356"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82857"
                           xFract="0.23546447"
                           y3="2.24612"
                           yFract="0.28923227"
                           z3="8.20721"
                           zFract="0.31587332"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.13726"
                           xFract="0.2752144"
                           y3="5.77261"
                           yFract="0.74333745"
                           z3="8.2426"
                           zFract="0.31723538"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62071"
                           xFract="0.72377733"
                           y3="1.75401"
                           yFract="0.2258634"
                           z3="8.27052"
                           zFract="0.31830995"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65074"
                           xFract="0.72764429"
                           y3="6.5052"
                           yFract="0.83767287"
                           z3="10.0180"
                           zFract="0.38556572"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.2682"
                           xFract="0.54961498"
                           y3="3.97247"
                           yFract="0.51153391"
                           z3="8.29773"
                           zFract="0.31935719"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.33515"
                           xFract="0.42946638"
                           y3="7.71366"
                           yFract="0.99328595"
                           z3="8.78633"
                           zFract="0.33816208"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5390"
                           xFract="0.97079502"
                           y3="4.05341"
                           yFract="0.52195653"
                           z3="8.23075"
                           zFract="0.31677931"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20363"
                           xFract="0.02622138"
                           y3="0.05538"
                           yFract="0.00713127"
                           z3="8.69696"
                           zFract="0.33472247"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.79997"
                           xFract="0.23178166"
                           y3="2.10835"
                           yFract="0.27149167"
                           z3="11.00075"
                           zFract="0.42338911"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00955"
                           xFract="0.25876922"
                           y3="6.14453"
                           yFract="0.79122949"
                           z3="11.12222"
                           zFract="0.42806417"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8703"
                           xFract="0.4983775"
                           y3="3.62349"
                           yFract="0.46659584"
                           z3="11.08197"
                           zFract="0.42651505"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.69449"
                           xFract="0.99081743"
                           y3="4.30798"
                           yFract="0.55473744"
                           z3="11.27624"
                           zFract="0.43399198"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.86265"
                           xFract="0.23985294"
                           y3="4.02677"
                           yFract="0.5185261"
                           z3="11.50238"
                           zFract="0.4426955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.79761"
                           xFract="0.23147776"
                           y3="3.94783"
                           yFract="0.50836102"
                           z3="6.8291"
                           zFract="0.26283359"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84977"
                           xFract="0.23819439"
                           y3="7.72696"
                           yFract="0.99499858"
                           z3="7.04944"
                           zFract="0.27131388"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7743"
                           xFract="0.74355507"
                           y3="3.47729"
                           yFract="0.44776971"
                           z3="6.82628"
                           zFract="0.26272505"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74743"
                           xFract="0.74009503"
                           y3="7.65665"
                           yFract="0.98594478"
                           z3="6.68356"
                           zFract="0.25723215"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.62322"
                           xFract="0.46656108"
                           y3="1.98295"
                           yFract="0.25534394"
                           z3="9.58407"
                           zFract="0.36886493"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74067"
                           xFract="0.48168508"
                           y3="5.69504"
                           yFract="0.73334879"
                           z3="9.87982"
                           zFract="0.38024755"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65562"
                           xFract="0.98581215"
                           y3="2.28591"
                           yFract="0.29435602"
                           z3="9.77741"
                           zFract="0.37630607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0363"
                           xFract="0.00467434"
                           y3="5.92153"
                           yFract="0.76251384"
                           z3="9.89838"
                           zFract="0.38096187"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78912"
                           xFract="0.23038451"
                           y3="1.81424"
                           yFract="0.2336192"
                           z3="5.32004"
                           zFract="0.20475395"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92968"
                           xFract="0.24848438"
                           y3="5.80127"
                           yFract="0.74702799"
                           z3="5.5700"
                           zFract="0.21437424"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66651"
                           xFract="0.72967499"
                           y3="1.81228"
                           yFract="0.23336681"
                           z3="5.31893"
                           zFract="0.20471123"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72144"
                           xFract="0.73674831"
                           y3="5.77316"
                           yFract="0.74340828"
                           z3="5.56408"
                           zFract="0.21414639"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.68234"
                           xFract="0.47417394"
                           y3="3.7477"
                           yFract="0.48259033"
                           z3="5.50785"
                           zFract="0.21198225"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69717"
                           xFract="0.4760836"
                           y3="7.73772"
                           yFract="0.99638415"
                           z3="5.39769"
                           zFract="0.20774249"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7416"
                           xFract="0.99688377"
                           y3="3.92015"
                           yFract="0.50479667"
                           z3="5.58759"
                           zFract="0.21505123"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10056"
                           xFract="0.01294908"
                           y3="7.66702"
                           yFract="0.98728013"
                           z3="5.47542"
                           zFract="0.21073411"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82328"
                           xFract="0.23478328"
                           y3="2.24961"
                           yFract="0.28968168"
                           z3="8.21119"
                           zFract="0.31602649"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.12824"
                           xFract="0.2740529"
                           y3="5.77794"
                           yFract="0.7440238"
                           z3="8.23569"
                           zFract="0.31696943"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62928"
                           xFract="0.72488089"
                           y3="1.75323"
                           yFract="0.22576296"
                           z3="8.26732"
                           zFract="0.31818679"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65716"
                           xFract="0.72847099"
                           y3="6.5023"
                           yFract="0.83729944"
                           z3="10.01677"
                           zFract="0.38551839"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26888"
                           xFract="0.54970254"
                           y3="3.97281"
                           yFract="0.51157769"
                           z3="8.29128"
                           zFract="0.31910894"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.32894"
                           xFract="0.42866672"
                           y3="7.71536"
                           yFract="0.99350485"
                           z3="8.78383"
                           zFract="0.33806586"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53966"
                           xFract="0.97088001"
                           y3="4.05214"
                           yFract="0.52179299"
                           z3="8.23111"
                           zFract="0.31679316"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21088"
                           xFract="0.02715496"
                           y3="0.0490"
                           yFract="0.00630972"
                           z3="8.69307"
                           zFract="0.33457275"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.79569"
                           xFract="0.23123052"
                           y3="2.1041"
                           yFract="0.2709444"
                           z3="11.00932"
                           zFract="0.42371895"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01616"
                           xFract="0.25962039"
                           y3="6.13845"
                           yFract="0.79044657"
                           z3="11.12207"
                           zFract="0.42805839"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87251"
                           xFract="0.49866208"
                           y3="3.61603"
                           yFract="0.46563522"
                           z3="11.08371"
                           zFract="0.42658202"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.70173"
                           xFract="0.99174972"
                           y3="4.31449"
                           yFract="0.55557573"
                           z3="11.28371"
                           zFract="0.43427948"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.8642"
                           xFract="0.24005254"
                           y3="4.02737"
                           yFract="0.51860336"
                           z3="11.49566"
                           zFract="0.44243686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.80003"
                           xFract="0.23178938"
                           y3="3.9456"
                           yFract="0.50807386"
                           z3="6.82884"
                           zFract="0.26282358"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84788"
                           xFract="0.23795102"
                           y3="7.72872"
                           yFract="0.99522522"
                           z3="7.0525"
                           zFract="0.27143165"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77295"
                           xFract="0.74338124"
                           y3="3.47806"
                           yFract="0.44786886"
                           z3="6.82932"
                           zFract="0.26284206"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74952"
                           xFract="0.74036416"
                           y3="7.65893"
                           yFract="0.98623838"
                           z3="6.68471"
                           zFract="0.25727641"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.62547"
                           xFract="0.46685081"
                           y3="1.98443"
                           yFract="0.25553452"
                           z3="9.58271"
                           zFract="0.36881259"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73962"
                           xFract="0.48154987"
                           y3="5.69652"
                           yFract="0.73353936"
                           z3="9.88321"
                           zFract="0.38037802"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65572"
                           xFract="0.98582503"
                           y3="2.28687"
                           yFract="0.29447964"
                           z3="9.77471"
                           zFract="0.37620215"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03435"
                           xFract="0.00442324"
                           y3="5.92337"
                           yFract="0.76275078"
                           z3="9.89961"
                           zFract="0.38100921"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79312"
                           xFract="0.23089959"
                           y3="1.80686"
                           yFract="0.23266888"
                           z3="5.32292"
                           zFract="0.20486479"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92517"
                           xFract="0.24790363"
                           y3="5.80348"
                           yFract="0.74731258"
                           z3="5.56434"
                           zFract="0.2141564"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67846"
                           xFract="0.73121378"
                           y3="1.81175"
                           yFract="0.23329857"
                           z3="5.3207"
                           zFract="0.20477935"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72563"
                           xFract="0.73728785"
                           y3="5.77247"
                           yFract="0.74331943"
                           z3="5.56081"
                           zFract="0.21402054"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67969"
                           xFract="0.4738327"
                           y3="3.74542"
                           yFract="0.48229674"
                           z3="5.50909"
                           zFract="0.21202997"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7058"
                           xFract="0.47719488"
                           y3="7.74052"
                           yFract="0.9967447"
                           z3="5.40001"
                           zFract="0.20783178"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73538"
                           xFract="0.99608282"
                           y3="3.92281"
                           yFract="0.5051392"
                           z3="5.58952"
                           zFract="0.21512551"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10237"
                           xFract="0.01318216"
                           y3="7.66823"
                           yFract="0.98743594"
                           z3="5.46707"
                           zFract="0.21041274"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81829"
                           xFract="0.23414072"
                           y3="2.25253"
                           yFract="0.29005769"
                           z3="8.21528"
                           zFract="0.31618391"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.11841"
                           xFract="0.27278709"
                           y3="5.78245"
                           yFract="0.74460455"
                           z3="8.22892"
                           zFract="0.31670887"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63791"
                           xFract="0.72599217"
                           y3="1.75242"
                           yFract="0.22565866"
                           z3="8.26428"
                           zFract="0.31806979"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66422"
                           xFract="0.7293801"
                           y3="6.49954"
                           yFract="0.83694404"
                           z3="10.01552"
                           zFract="0.38547028"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26895"
                           xFract="0.54971156"
                           y3="3.97334"
                           yFract="0.51164593"
                           z3="8.28519"
                           zFract="0.31887455"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.32341"
                           xFract="0.42795462"
                           y3="7.71792"
                           yFract="0.99383451"
                           z3="8.78119"
                           zFract="0.33796425"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.54008"
                           xFract="0.9709341"
                           y3="4.05122"
                           yFract="0.52167452"
                           z3="8.23197"
                           zFract="0.31682626"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21792"
                           xFract="0.0280615"
                           y3="0.04245"
                           yFract="0.00546628"
                           z3="8.68893"
                           zFract="0.33441342"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.79142"
                           xFract="0.23068068"
                           y3="2.09988"
                           yFract="0.27040099"
                           z3="11.01774"
                           zFract="0.42404301"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02248"
                           xFract="0.26043421"
                           y3="6.1318"
                           yFract="0.78959025"
                           z3="11.12181"
                           zFract="0.42804839"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87436"
                           xFract="0.49890031"
                           y3="3.60907"
                           yFract="0.46473898"
                           z3="11.08517"
                           zFract="0.42663821"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.70906"
                           xFract="0.99269361"
                           y3="4.32052"
                           yFract="0.55635221"
                           z3="11.29089"
                           zFract="0.43455582"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.86583"
                           xFract="0.24026243"
                           y3="4.02791"
                           yFract="0.5186729"
                           z3="11.48892"
                           zFract="0.44217746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8025"
                           xFract="0.23210745"
                           y3="3.94342"
                           yFract="0.50779314"
                           z3="6.82856"
                           zFract="0.26281281"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84598"
                           xFract="0.23770635"
                           y3="7.73046"
                           yFract="0.99544928"
                           z3="7.05546"
                           zFract="0.27154557"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77157"
                           xFract="0.74320353"
                           y3="3.47896"
                           yFract="0.44798475"
                           z3="6.83235"
                           zFract="0.26295867"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7516"
                           xFract="0.740632"
                           y3="7.66122"
                           yFract="0.98653326"
                           z3="6.68596"
                           zFract="0.25732452"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.62768"
                           xFract="0.46713539"
                           y3="1.98598"
                           yFract="0.25573412"
                           z3="9.58141"
                           zFract="0.36876256"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73856"
                           xFract="0.48141338"
                           y3="5.69795"
                           yFract="0.73372351"
                           z3="9.88656"
                           zFract="0.38050695"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65585"
                           xFract="0.98584177"
                           y3="2.28779"
                           yFract="0.29459811"
                           z3="9.77202"
                           zFract="0.37609862"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03247"
                           xFract="0.00418115"
                           y3="5.92522"
                           yFract="0.762989"
                           z3="9.90082"
                           zFract="0.38105578"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79719"
                           xFract="0.23142368"
                           y3="1.79997"
                           yFract="0.23178166"
                           z3="5.32666"
                           zFract="0.20500874"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92051"
                           xFract="0.24730356"
                           y3="5.80565"
                           yFract="0.74759201"
                           z3="5.55847"
                           zFract="0.21393048"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69116"
                           xFract="0.73284916"
                           y3="1.81127"
                           yFract="0.23323676"
                           z3="5.32322"
                           zFract="0.20487634"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72978"
                           xFract="0.73782225"
                           y3="5.77106"
                           yFract="0.74313786"
                           z3="5.55733"
                           zFract="0.2138866"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67762"
                           xFract="0.47356615"
                           y3="3.74326"
                           yFract="0.48201859"
                           z3="5.51042"
                           zFract="0.21208116"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71472"
                           xFract="0.47834351"
                           y3="7.74319"
                           yFract="0.99708852"
                           z3="5.40311"
                           zFract="0.20795109"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7287"
                           xFract="0.99522264"
                           y3="3.92497"
                           yFract="0.50541734"
                           z3="5.59091"
                           zFract="0.215179"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10335"
                           xFract="0.01330835"
                           y3="7.66947"
                           yFract="0.98759561"
                           z3="5.45918"
                           zFract="0.21010907"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81363"
                           xFract="0.23354065"
                           y3="2.25485"
                           yFract="0.29035643"
                           z3="8.21952"
                           zFract="0.31634709"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.10781"
                           xFract="0.27142213"
                           y3="5.78608"
                           yFract="0.74507198"
                           z3="8.22234"
                           zFract="0.31645563"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64659"
                           xFract="0.72710989"
                           y3="1.75157"
                           yFract="0.2255492"
                           z3="8.26146"
                           zFract="0.31796125"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67185"
                           xFract="0.73036262"
                           y3="6.49694"
                           yFract="0.83660924"
                           z3="10.01426"
                           zFract="0.38542178"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26835"
                           xFract="0.54963429"
                           y3="3.97408"
                           yFract="0.51174122"
                           z3="8.27951"
                           zFract="0.31865595"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.3186"
                           xFract="0.42733524"
                           y3="7.72133"
                           yFract="0.99427361"
                           z3="8.77846"
                           zFract="0.33785918"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.54024"
                           xFract="0.9709547"
                           y3="4.05066"
                           yFract="0.52160241"
                           z3="8.23333"
                           zFract="0.3168786"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22472"
                           xFract="0.02893713"
                           y3="0.03577"
                           yFract="0.00460609"
                           z3="8.68457"
                           zFract="0.33424561"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.78717"
                           xFract="0.23013341"
                           y3="2.09569"
                           yFract="0.26986144"
                           z3="11.02599"
                           zFract="0.42436053"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02853"
                           xFract="0.26121327"
                           y3="6.12461"
                           yFract="0.7886644"
                           z3="11.12146"
                           zFract="0.42803492"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87586"
                           xFract="0.49909346"
                           y3="3.60259"
                           yFract="0.46390456"
                           z3="11.08632"
                           zFract="0.42668247"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.71646"
                           xFract="0.9936465"
                           y3="4.32607"
                           yFract="0.55706688"
                           z3="11.29778"
                           zFract="0.434821"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.86755"
                           xFract="0.24048392"
                           y3="4.02839"
                           yFract="0.51873471"
                           z3="11.48216"
                           zFract="0.44191728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.80503"
                           xFract="0.23243323"
                           y3="3.94129"
                           yFract="0.50751886"
                           z3="6.82826"
                           zFract="0.26280126"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84407"
                           xFract="0.2374604"
                           y3="7.73219"
                           yFract="0.99567205"
                           z3="7.05832"
                           zFract="0.27165565"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77017"
                           xFract="0.74302326"
                           y3="3.48001"
                           yFract="0.44811996"
                           z3="6.83536"
                           zFract="0.26307452"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75369"
                           xFract="0.74090113"
                           y3="7.66354"
                           yFract="0.98683201"
                           z3="6.6873"
                           zFract="0.25737609"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.62986"
                           xFract="0.46741611"
                           y3="1.98758"
                           yFract="0.25594015"
                           z3="9.58017"
                           zFract="0.36871483"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73751"
                           xFract="0.48127817"
                           y3="5.69933"
                           yFract="0.73390121"
                           z3="9.88987"
                           zFract="0.38063435"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6560"
                           xFract="0.98586108"
                           y3="2.28867"
                           yFract="0.29471143"
                           z3="9.76933"
                           zFract="0.37599509"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03063"
                           xFract="0.00394422"
                           y3="5.92708"
                           yFract="0.76322851"
                           z3="9.90199"
                           zFract="0.38110081"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80134"
                           xFract="0.23195807"
                           y3="1.79359"
                           yFract="0.23096011"
                           z3="5.33127"
                           zFract="0.20518616"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91574"
                           xFract="0.24668933"
                           y3="5.80775"
                           yFract="0.74786242"
                           z3="5.55239"
                           zFract="0.21369647"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70456"
                           xFract="0.73457467"
                           y3="1.81082"
                           yFract="0.23317881"
                           z3="5.32648"
                           zFract="0.20500181"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73389"
                           xFract="0.73835149"
                           y3="5.76895"
                           yFract="0.74286616"
                           z3="5.55369"
                           zFract="0.21374651"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67613"
                           xFract="0.47337428"
                           y3="3.7412"
                           yFract="0.48175333"
                           z3="5.51185"
                           zFract="0.2121362"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.72394"
                           xFract="0.47953076"
                           y3="7.74571"
                           yFract="0.99741302"
                           z3="5.40698"
                           zFract="0.20810004"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72165"
                           xFract="0.99431482"
                           y3="3.9266"
                           yFract="0.50562724"
                           z3="5.59178"
                           zFract="0.21521249"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1035"
                           xFract="0.01332767"
                           y3="7.67073"
                           yFract="0.98775786"
                           z3="5.4518"
                           zFract="0.20982504"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8093"
                           xFract="0.23298308"
                           y3="2.25658"
                           yFract="0.29057921"
                           z3="8.22392"
                           zFract="0.31651644"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.09651"
                           xFract="0.26996703"
                           y3="5.78883"
                           yFract="0.7454261"
                           z3="8.2160"
                           zFract="0.31621162"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65533"
                           xFract="0.72823534"
                           y3="1.75068"
                           yFract="0.2254346"
                           z3="8.25889"
                           zFract="0.31786234"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67993"
                           xFract="0.73140308"
                           y3="6.4945"
                           yFract="0.83629504"
                           z3="10.01299"
                           zFract="0.3853729"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26703"
                           xFract="0.54946432"
                           y3="3.97504"
                           yFract="0.51186484"
                           z3="8.27431"
                           zFract="0.31845581"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.31454"
                           xFract="0.42681243"
                           y3="7.72554"
                           yFract="0.99481573"
                           z3="8.77571"
                           zFract="0.33775334"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.54016"
                           xFract="0.9709444"
                           y3="4.05044"
                           yFract="0.52157408"
                           z3="8.23521"
                           zFract="0.31695096"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23123"
                           xFract="0.02977543"
                           y3="0.02901"
                           yFract="0.00373561"
                           z3="8.6800"
                           zFract="0.33406972"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.78296"
                           xFract="0.22959128"
                           y3="2.09153"
                           yFract="0.26932576"
                           z3="11.03404"
                           zFract="0.42467036"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03433"
                           xFract="0.26196013"
                           y3="6.11691"
                           yFract="0.78767287"
                           z3="11.12103"
                           zFract="0.42801837"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87702"
                           xFract="0.49924283"
                           y3="3.59661"
                           yFract="0.46313451"
                           z3="11.08714"
                           zFract="0.42671403"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.72391"
                           xFract="0.99460584"
                           y3="4.33115"
                           yFract="0.55772103"
                           z3="11.30438"
                           zFract="0.43507501"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.86935"
                           xFract="0.2407157"
                           y3="4.02879"
                           yFract="0.51878622"
                           z3="11.47539"
                           zFract="0.44165672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.80759"
                           xFract="0.23276288"
                           y3="3.9392"
                           yFract="0.50724974"
                           z3="6.82793"
                           zFract="0.26278856"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84216"
                           xFract="0.23721445"
                           y3="7.73392"
                           yFract="0.99589482"
                           z3="7.06108"
                           zFract="0.27176187"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76876"
                           xFract="0.74284169"
                           y3="3.4812"
                           yFract="0.4482732"
                           z3="6.83834"
                           zFract="0.26318921"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75578"
                           xFract="0.74117026"
                           y3="7.66586"
                           yFract="0.98713075"
                           z3="6.68873"
                           zFract="0.25743113"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6320"
                           xFract="0.46769167"
                           y3="1.98926"
                           yFract="0.25615648"
                           z3="9.57898"
                           zFract="0.36866903"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73646"
                           xFract="0.48114296"
                           y3="5.70067"
                           yFract="0.73407376"
                           z3="9.89314"
                           zFract="0.3807602"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65619"
                           xFract="0.98588555"
                           y3="2.28953"
                           yFract="0.29482217"
                           z3="9.76665"
                           zFract="0.37589194"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02885"
                           xFract="0.00371501"
                           y3="5.92895"
                           yFract="0.76346931"
                           z3="9.90314"
                           zFract="0.38114507"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80557"
                           xFract="0.23250277"
                           y3="1.78773"
                           yFract="0.23020552"
                           z3="5.33676"
                           zFract="0.20539746"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91087"
                           xFract="0.24606222"
                           y3="5.80976"
                           yFract="0.74812125"
                           z3="5.54616"
                           zFract="0.2134567"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71856"
                           xFract="0.73637745"
                           y3="1.81043"
                           yFract="0.23312859"
                           z3="5.33042"
                           zFract="0.20515345"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73793"
                           xFract="0.73887172"
                           y3="5.76617"
                           yFract="0.74250818"
                           z3="5.54988"
                           zFract="0.21359987"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67523"
                           xFract="0.47325839"
                           y3="3.73925"
                           yFract="0.48150223"
                           z3="5.51338"
                           zFract="0.21219508"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73343"
                           xFract="0.48075279"
                           y3="7.74805"
                           yFract="0.99771434"
                           z3="5.4116"
                           zFract="0.20827785"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71429"
                           xFract="0.99336707"
                           y3="3.9277"
                           yFract="0.50576888"
                           z3="5.59217"
                           zFract="0.2152275"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10285"
                           xFract="0.01324397"
                           y3="7.67202"
                           yFract="0.98792397"
                           z3="5.44495"
                           zFract="0.2095614"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80533"
                           xFract="0.23247186"
                           y3="2.25773"
                           yFract="0.29072729"
                           z3="8.22849"
                           zFract="0.31669232"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0846"
                           xFract="0.26843339"
                           y3="5.79068"
                           yFract="0.74566432"
                           z3="8.20998"
                           zFract="0.31597993"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6641"
                           xFract="0.72936465"
                           y3="1.74976"
                           yFract="0.22531613"
                           z3="8.2566"
                           zFract="0.3177742"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68835"
                           xFract="0.73248732"
                           y3="6.49222"
                           yFract="0.83600144"
                           z3="10.01171"
                           zFract="0.38532364"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.26496"
                           xFract="0.54919776"
                           y3="3.97623"
                           yFract="0.51201808"
                           z3="8.26965"
                           zFract="0.31827646"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.31126"
                           xFract="0.42639007"
                           y3="7.73053"
                           yFract="0.99545829"
                           z3="8.77299"
                           zFract="0.33764866"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53983"
                           xFract="0.9709019"
                           y3="4.05058"
                           yFract="0.52159211"
                           z3="8.23763"
                           zFract="0.3170441"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2374"
                           xFract="0.03056993"
                           y3="0.0222"
                           yFract="0.00285869"
                           z3="8.67527"
                           zFract="0.33388768"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.77878"
                           xFract="0.22905303"
                           y3="2.08742"
                           yFract="0.26879652"
                           z3="11.04189"
                           zFract="0.42497248"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0399"
                           xFract="0.26267738"
                           y3="6.10872"
                           yFract="0.78661825"
                           z3="11.12053"
                           zFract="0.42799912"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87785"
                           xFract="0.49934971"
                           y3="3.59113"
                           yFract="0.46242885"
                           z3="11.08763"
                           zFract="0.42673289"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.7314"
                           xFract="0.99557032"
                           y3="4.33576"
                           yFract="0.55831466"
                           z3="11.31067"
                           zFract="0.4353171"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.87125"
                           xFract="0.24096036"
                           y3="4.02912"
                           yFract="0.51882871"
                           z3="11.46861"
                           zFract="0.44139578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81019"
                           xFract="0.23309768"
                           y3="3.93716"
                           yFract="0.50698705"
                           z3="6.82756"
                           zFract="0.26277432"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84025"
                           xFract="0.2369685"
                           y3="7.73564"
                           yFract="0.9961163"
                           z3="7.06372"
                           zFract="0.27186348"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76735"
                           xFract="0.74266013"
                           y3="3.48254"
                           yFract="0.44844575"
                           z3="6.84129"
                           zFract="0.26330275"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75787"
                           xFract="0.74143939"
                           y3="7.6682"
                           yFract="0.98743207"
                           z3="6.69025"
                           zFract="0.25748963"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6341"
                           xFract="0.46796209"
                           y3="1.99099"
                           yFract="0.25637925"
                           z3="9.57785"
                           zFract="0.36862554"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73542"
                           xFract="0.48100904"
                           y3="5.70196"
                           yFract="0.73423987"
                           z3="9.89636"
                           zFract="0.38088413"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65641"
                           xFract="0.98591388"
                           y3="2.29035"
                           yFract="0.29492776"
                           z3="9.76397"
                           zFract="0.3757888"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02714"
                           xFract="0.00349481"
                           y3="5.93082"
                           yFract="0.76371011"
                           z3="9.90425"
                           zFract="0.38118779"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80986"
                           xFract="0.23305519"
                           y3="1.78238"
                           yFract="0.2295166"
                           z3="5.3431"
                           zFract="0.20564147"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90595"
                           xFract="0.24542867"
                           y3="5.81163"
                           yFract="0.74836205"
                           z3="5.5398"
                           zFract="0.21321192"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73309"
                           xFract="0.73824847"
                           y3="1.81009"
                           yFract="0.23308481"
                           z3="5.33505"
                           zFract="0.20533165"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74187"
                           xFract="0.73937907"
                           y3="5.76278"
                           yFract="0.74207165"
                           z3="5.54596"
                           zFract="0.213449"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.6749"
                           xFract="0.4732159"
                           y3="3.73741"
                           yFract="0.48126529"
                           z3="5.5150"
                           zFract="0.21225743"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74317"
                           xFract="0.48200701"
                           y3="7.7502"
                           yFract="0.99799119"
                           z3="5.41695"
                           zFract="0.20848375"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70667"
                           xFract="0.99238585"
                           y3="3.92826"
                           yFract="0.505841"
                           z3="5.59209"
                           zFract="0.21522442"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10138"
                           xFract="0.01305468"
                           y3="7.67334"
                           yFract="0.98809395"
                           z3="5.43865"
                           zFract="0.20931893"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80173"
                           xFract="0.23200829"
                           y3="2.2583"
                           yFract="0.29080069"
                           z3="8.23324"
                           zFract="0.31687514"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07209"
                           xFract="0.26682248"
                           y3="5.79163"
                           yFract="0.74578665"
                           z3="8.2043"
                           zFract="0.31576132"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67286"
                           xFract="0.73049267"
                           y3="1.74881"
                           yFract="0.2251938"
                           z3="8.25465"
                           zFract="0.31769915"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.69702"
                           xFract="0.73360375"
                           y3="6.4901"
                           yFract="0.83572845"
                           z3="10.01044"
                           zFract="0.38527476"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.2621"
                           xFract="0.54882948"
                           y3="3.97765"
                           yFract="0.51220093"
                           z3="8.26559"
                           zFract="0.3181202"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.30878"
                           xFract="0.42607072"
                           y3="7.73624"
                           yFract="0.99619357"
                           z3="8.77035"
                           zFract="0.33754705"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53924"
                           xFract="0.97082593"
                           y3="4.05108"
                           yFract="0.52165649"
                           z3="8.24058"
                           zFract="0.31715764"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24321"
                           xFract="0.03131809"
                           y3="0.01539"
                           yFract="0.00198177"
                           z3="8.67041"
                           zFract="0.33370063"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.77467"
                           xFract="0.22852378"
                           y3="2.08339"
                           yFract="0.26827758"
                           z3="11.0495"
                           zFract="0.42526537"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04526"
                           xFract="0.26336759"
                           y3="6.10007"
                           yFract="0.78550439"
                           z3="11.11996"
                           zFract="0.42797718"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87837"
                           xFract="0.49941667"
                           y3="3.58615"
                           yFract="0.46178758"
                           z3="11.08777"
                           zFract="0.42673828"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.73889"
                           xFract="0.99653481"
                           y3="4.33989"
                           yFract="0.55884648"
                           z3="11.31663"
                           zFract="0.43554648"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.87324"
                           xFract="0.24121662"
                           y3="4.02936"
                           yFract="0.51885962"
                           z3="11.46182"
                           zFract="0.44113445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O3OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81283"
                           xFract="0.23343764"
                           y3="3.93518"
                           yFract="0.50673208"
                           z3="6.82715"
                           zFract="0.26275854"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83833"
                           xFract="0.23672127"
                           y3="7.73735"
                           yFract="0.9963365"
                           z3="7.06624"
                           zFract="0.27196047"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76594"
                           xFract="0.74247856"
                           y3="3.48401"
                           yFract="0.44863504"
                           z3="6.8442"
                           zFract="0.26341475"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75998"
                           xFract="0.74171109"
                           y3="7.67054"
                           yFract="0.9877334"
                           z3="6.69184"
                           zFract="0.25755082"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.63617"
                           xFract="0.46822864"
                           y3="1.99279"
                           yFract="0.25661104"
                           z3="9.57679"
                           zFract="0.36858475"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73438"
                           xFract="0.48087512"
                           y3="5.70322"
                           yFract="0.73440212"
                           z3="9.89953"
                           zFract="0.38100613"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65666"
                           xFract="0.98594607"
                           y3="2.29114"
                           yFract="0.29502949"
                           z3="9.7613"
                           zFract="0.37568604"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02548"
                           xFract="0.00328105"
                           y3="5.93269"
                           yFract="0.76395091"
                           z3="9.90533"
                           zFract="0.38122936"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.81423"
                           xFract="0.23361791"
                           y3="1.77758"
                           yFract="0.2288985"
                           z3="5.35029"
                           zFract="0.20591819"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9010"
                           xFract="0.24479126"
                           y3="5.81337"
                           yFract="0.74858611"
                           z3="5.53334"
                           zFract="0.21296329"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74803"
                           xFract="0.74017229"
                           y3="1.80982"
                           yFract="0.23305004"
                           z3="5.34032"
                           zFract="0.20553447"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74569"
                           xFract="0.73987097"
                           y3="5.75882"
                           yFract="0.74156172"
                           z3="5.54193"
                           zFract="0.2132939"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67513"
                           xFract="0.47324551"
                           y3="3.73567"
                           yFract="0.48104123"
                           z3="5.51672"
                           zFract="0.21232363"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75318"
                           xFract="0.48329599"
                           y3="7.75214"
                           yFract="0.99824101"
                           z3="5.42302"
                           zFract="0.20871737"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69888"
                           xFract="0.99138273"
                           y3="3.92826"
                           yFract="0.505841"
                           z3="5.59159"
                           zFract="0.21520518"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09909"
                           xFract="0.01275979"
                           y3="7.67471"
                           yFract="0.98827036"
                           z3="5.43295"
                           zFract="0.20909955"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79851"
                           xFract="0.23159365"
                           y3="2.25829"
                           yFract="0.2907994"
                           z3="8.23819"
                           zFract="0.31706565"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.05905"
                           xFract="0.26514332"
                           y3="5.79167"
                           yFract="0.74579181"
                           z3="8.19901"
                           zFract="0.31555772"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68158"
                           xFract="0.73161555"
                           y3="1.74786"
                           yFract="0.22507147"
                           z3="8.25304"
                           zFract="0.31763719"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70583"
                           xFract="0.73473821"
                           y3="6.48816"
                           yFract="0.83547864"
                           z3="10.00917"
                           zFract="0.38522588"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.25841"
                           xFract="0.54835432"
                           y3="3.97932"
                           yFract="0.51241598"
                           z3="8.26217"
                           zFract="0.31798858"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.30712"
                           xFract="0.42585696"
                           y3="7.74265"
                           yFract="0.99701898"
                           z3="8.76783"
                           zFract="0.33745006"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53841"
                           xFract="0.97071905"
                           y3="4.05192"
                           yFract="0.52176466"
                           z3="8.24408"
                           zFract="0.31729234"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24861"
                           xFract="0.03201344"
                           y3="0.00861"
                           yFract="0.00110871"
                           z3="8.66543"
                           zFract="0.33350896"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.77063"
                           xFract="0.22800355"
                           y3="2.07943"
                           yFract="0.26776765"
                           z3="11.05684"
                           zFract="0.42554787"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05042"
                           xFract="0.26403204"
                           y3="6.09097"
                           yFract="0.78433259"
                           z3="11.11935"
                           zFract="0.42795371"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87859"
                           xFract="0.499445"
                           y3="3.58169"
                           yFract="0.46121327"
                           z3="11.08757"
                           zFract="0.42673058"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.74638"
                           xFract="0.99749929"
                           y3="4.34357"
                           yFract="0.55932035"
                           z3="11.32227"
                           zFract="0.43576355"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.87533"
                           xFract="0.24148575"
                           y3="4.0295"
                           yFract="0.51887764"
                           z3="11.45501"
                           zFract="0.44087235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81549"
                           xFract="0.23378016"
                           y3="3.93324"
                           yFract="0.50648227"
                           z3="6.8267"
                           zFract="0.26274122"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83639"
                           xFract="0.23647145"
                           y3="7.73905"
                           yFract="0.99655541"
                           z3="7.06863"
                           zFract="0.27205245"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76453"
                           xFract="0.74229699"
                           y3="3.48563"
                           yFract="0.44884365"
                           z3="6.84706"
                           zFract="0.26352482"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7621"
                           xFract="0.74198408"
                           y3="7.67289"
                           yFract="0.988036"
                           z3="6.69351"
                           zFract="0.2576151"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.63819"
                           xFract="0.46848876"
                           y3="1.99466"
                           yFract="0.25685184"
                           z3="9.57578"
                           zFract="0.36854587"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73336"
                           xFract="0.48074377"
                           y3="5.70444"
                           yFract="0.73455922"
                           z3="9.90264"
                           zFract="0.38112583"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65696"
                           xFract="0.9859847"
                           y3="2.2919"
                           yFract="0.29512735"
                           z3="9.75863"
                           zFract="0.37558327"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0239"
                           xFract="0.0030776"
                           y3="5.93455"
                           yFract="0.76419042"
                           z3="9.90638"
                           zFract="0.38126977"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.81863"
                           xFract="0.2341845"
                           y3="1.77335"
                           yFract="0.22835381"
                           z3="5.35829"
                           zFract="0.20622609"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89604"
                           xFract="0.24415257"
                           y3="5.81494"
                           yFract="0.74878828"
                           z3="5.5268"
                           zFract="0.21271158"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7633"
                           xFract="0.74213861"
                           y3="1.80962"
                           yFract="0.23302429"
                           z3="5.34619"
                           zFract="0.20576039"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74937"
                           xFract="0.74034485"
                           y3="5.75431"
                           yFract="0.74098097"
                           z3="5.53782"
                           zFract="0.21313571"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67593"
                           xFract="0.47334853"
                           y3="3.73405"
                           yFract="0.48083263"
                           z3="5.51852"
                           zFract="0.21239291"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76344"
                           xFract="0.48461717"
                           y3="7.75388"
                           yFract="0.99846506"
                           z3="5.42978"
                           zFract="0.20897755"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69099"
                           xFract="0.99036674"
                           y3="3.9277"
                           yFract="0.50576888"
                           z3="5.59068"
                           zFract="0.21517015"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0960"
                           xFract="0.01236189"
                           y3="7.67612"
                           yFract="0.98845193"
                           z3="5.42787"
                           zFract="0.20890404"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79568"
                           xFract="0.23122924"
                           y3="2.25774"
                           yFract="0.29072858"
                           z3="8.24329"
                           zFract="0.31726194"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04559"
                           xFract="0.26341008"
                           y3="5.7908"
                           yFract="0.74567978"
                           z3="8.19416"
                           zFract="0.31537106"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69023"
                           xFract="0.7327294"
                           y3="1.74689"
                           yFract="0.22494656"
                           z3="8.25181"
                           zFract="0.31758985"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.71468"
                           xFract="0.73587782"
                           y3="6.48639"
                           yFract="0.83525071"
                           z3="10.00791"
                           zFract="0.38517739"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.25388"
                           xFract="0.547771"
                           y3="3.98122"
                           yFract="0.51266064"
                           z3="8.25944"
                           zFract="0.31788351"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.3063"
                           xFract="0.42575137"
                           y3="7.74968"
                           yFract="0.99792423"
                           z3="8.76545"
                           zFract="0.33735846"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53733"
                           xFract="0.97057998"
                           y3="4.05311"
                           yFract="0.5219179"
                           z3="8.24811"
                           zFract="0.31744745"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25358"
                           xFract="0.03265343"
                           y3="0.00189"
                           yFract="0.00024337"
                           z3="8.66037"
                           zFract="0.33331422"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.76667"
                           xFract="0.22749363"
                           y3="2.07556"
                           yFract="0.26726931"
                           z3="11.0639"
                           zFract="0.42581959"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05539"
                           xFract="0.26467202"
                           y3="6.08146"
                           yFract="0.78310799"
                           z3="11.11871"
                           zFract="0.42792908"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87851"
                           xFract="0.4994347"
                           y3="3.57776"
                           yFract="0.4607072"
                           z3="11.08701"
                           zFract="0.42670903"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75383"
                           xFract="0.99845863"
                           y3="4.3468"
                           yFract="0.55973628"
                           z3="11.32757"
                           zFract="0.43596753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.87751"
                           xFract="0.24176646"
                           y3="4.02953"
                           yFract="0.51888151"
                           z3="11.4482"
                           zFract="0.44061025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4OOO0OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81818"
                           xFract="0.23412655"
                           y3="3.93135"
                           yFract="0.50623889"
                           z3="6.82621"
                           zFract="0.26272236"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83445"
                           xFract="0.23622164"
                           y3="7.74074"
                           yFract="0.99677303"
                           z3="7.07089"
                           zFract="0.27213943"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76314"
                           xFract="0.742118"
                           y3="3.4874"
                           yFract="0.44907157"
                           z3="6.84987"
                           zFract="0.26363297"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76424"
                           xFract="0.74225965"
                           y3="7.67523"
                           yFract="0.98833733"
                           z3="6.69526"
                           zFract="0.25768245"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.64017"
                           xFract="0.46874372"
                           y3="1.99659"
                           yFract="0.25710036"
                           z3="9.57483"
                           zFract="0.36850931"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73235"
                           xFract="0.48061372"
                           y3="5.70562"
                           yFract="0.73471117"
                           z3="9.90568"
                           zFract="0.38124283"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65729"
                           xFract="0.9860272"
                           y3="2.29263"
                           yFract="0.29522136"
                           z3="9.75597"
                           zFract="0.3754809"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02239"
                           xFract="0.00288315"
                           y3="5.93641"
                           yFract="0.76442994"
                           z3="9.90739"
                           zFract="0.38130865"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82306"
                           xFract="0.23475495"
                           y3="1.76969"
                           yFract="0.22788251"
                           z3="5.36708"
                           zFract="0.20656439"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89109"
                           xFract="0.24351516"
                           y3="5.81632"
                           yFract="0.74896598"
                           z3="5.52019"
                           zFract="0.21245718"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77879"
                           xFract="0.74413325"
                           y3="1.80954"
                           yFract="0.23301398"
                           z3="5.35261"
                           zFract="0.20600748"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75289"
                           xFract="0.74079811"
                           y3="5.74928"
                           yFract="0.74033326"
                           z3="5.53366"
                           zFract="0.21297561"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67728"
                           xFract="0.47352237"
                           y3="3.73253"
                           yFract="0.4806369"
                           z3="5.5204"
                           zFract="0.21246527"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77392"
                           xFract="0.48596667"
                           y3="7.75544"
                           yFract="0.99866595"
                           z3="5.43721"
                           zFract="0.20926351"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68305"
                           xFract="0.9893443"
                           y3="3.92659"
                           yFract="0.50562595"
                           z3="5.58939"
                           zFract="0.2151205"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09213"
                           xFract="0.01186356"
                           y3="7.67759"
                           yFract="0.98864122"
                           z3="5.42344"
                           zFract="0.20873354"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79324"
                           xFract="0.23091504"
                           y3="2.25666"
                           yFract="0.29058951"
                           z3="8.24855"
                           zFract="0.31746438"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03179"
                           xFract="0.26163306"
                           y3="5.78905"
                           yFract="0.74545443"
                           z3="8.18979"
                           zFract="0.31520287"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69879"
                           xFract="0.73383167"
                           y3="1.74593"
                           yFract="0.22482294"
                           z3="8.25098"
                           zFract="0.3175579"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.72346"
                           xFract="0.73700842"
                           y3="6.4848"
                           yFract="0.83504597"
                           z3="10.00668"
                           zFract="0.38513005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.24847"
                           xFract="0.54707435"
                           y3="3.98337"
                           yFract="0.5129375"
                           z3="8.25744"
                           zFract="0.31780653"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.30633"
                           xFract="0.42575523"
                           y3="7.75727"
                           yFract="0.99890159"
                           z3="8.76325"
                           zFract="0.33727379"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5360"
                           xFract="0.97040872"
                           y3="4.05465"
                           yFract="0.5221162"
                           z3="8.25266"
                           zFract="0.31762256"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25808"
                           xFract="0.03323289"
                           y3="7.76105"
                           yFract="0.99938834"
                           z3="8.65524"
                           zFract="0.33311678"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.7628"
                           xFract="0.22699529"
                           y3="2.07176"
                           yFract="0.26677998"
                           z3="11.07065"
                           zFract="0.42607938"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06018"
                           xFract="0.26528883"
                           y3="6.07159"
                           yFract="0.78183703"
                           z3="11.11809"
                           zFract="0.42790521"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87815"
                           xFract="0.49938834"
                           y3="3.57437"
                           yFract="0.46027067"
                           z3="11.0861"
                           zFract="0.426674"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.76119"
                           xFract="0.99940637"
                           y3="4.34958"
                           yFract="0.56009426"
                           z3="11.33253"
                           zFract="0.43615843"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.8798"
                           xFract="0.24206135"
                           y3="4.02944"
                           yFract="0.51886992"
                           z3="11.44138"
                           zFract="0.44034777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4OOOOO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s14;s11s15;s10s16;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82088"
                           xFract="0.23447423"
                           y3="3.92952"
                           yFract="0.50600324"
                           z3="6.82567"
                           zFract="0.26270158"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8325"
                           xFract="0.23597054"
                           y3="7.74243"
                           yFract="0.99699065"
                           z3="7.07301"
                           zFract="0.27222102"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76176"
                           xFract="0.7419403"
                           y3="3.48932"
                           yFract="0.44931881"
                           z3="6.85263"
                           zFract="0.26373919"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7664"
                           xFract="0.74253779"
                           y3="7.67756"
                           yFract="0.98863736"
                           z3="6.69707"
                           zFract="0.25775211"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.64211"
                           xFract="0.46899354"
                           y3="1.99858"
                           yFract="0.25735661"
                           z3="9.57394"
                           zFract="0.36847506"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73137"
                           xFract="0.48048752"
                           y3="5.70676"
                           yFract="0.73485797"
                           z3="9.90865"
                           zFract="0.38135714"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65766"
                           xFract="0.98607484"
                           y3="2.29332"
                           yFract="0.29531021"
                           z3="9.75332"
                           zFract="0.37537891"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02096"
                           xFract="0.00269901"
                           y3="5.93826"
                           yFract="0.76466816"
                           z3="9.90836"
                           zFract="0.38134598"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82753"
                           xFract="0.23533055"
                           y3="1.7666"
                           yFract="0.22748461"
                           z3="5.37666"
                           zFract="0.2069331"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88618"
                           xFract="0.2428829"
                           y3="5.8175"
                           yFract="0.74911793"
                           z3="5.51353"
                           zFract="0.21220086"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79441"
                           xFract="0.74614463"
                           y3="1.80959"
                           yFract="0.23302042"
                           z3="5.35957"
                           zFract="0.20627535"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75623"
                           xFract="0.74122821"
                           y3="5.74379"
                           yFract="0.73962631"
                           z3="5.52946"
                           zFract="0.21281396"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.67918"
                           xFract="0.47376703"
                           y3="3.73113"
                           yFract="0.48045662"
                           z3="5.52234"
                           zFract="0.21253993"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7846"
                           xFract="0.48734194"
                           y3="7.7568"
                           yFract="0.99884107"
                           z3="5.44527"
                           zFract="0.20957371"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.67514"
                           xFract="0.98832574"
                           y3="3.9249"
                           yFract="0.50540833"
                           z3="5.58777"
                           zFract="0.21505815"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08749"
                           xFract="0.01126606"
                           y3="7.67911"
                           yFract="0.98883695"
                           z3="5.41967"
                           zFract="0.20858844"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.7912"
                           xFract="0.23065235"
                           y3="2.2551"
                           yFract="0.29038863"
                           z3="8.25392"
                           zFract="0.31767106"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01772"
                           xFract="0.25982127"
                           y3="5.78642"
                           yFract="0.74511576"
                           z3="8.18595"
                           zFract="0.31505508"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70724"
                           xFract="0.73491978"
                           y3="1.74499"
                           yFract="0.2247019"
                           z3="8.25057"
                           zFract="0.31754212"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73207"
                           xFract="0.73811713"
                           y3="6.48339"
                           yFract="0.83486441"
                           z3="10.00549"
                           zFract="0.38508425"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.24218"
                           xFract="0.54626439"
                           y3="3.98575"
                           yFract="0.51324397"
                           z3="8.25618"
                           zFract="0.31775804"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.3072"
                           xFract="0.42586726"
                           y3="7.76531"
                           yFract="0.9999369"
                           z3="8.76123"
                           zFract="0.33719605"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53442"
                           xFract="0.97020526"
                           y3="4.05653"
                           yFract="0.52235829"
                           z3="8.25772"
                           zFract="0.31781731"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26207"
                           xFract="0.03374668"
                           y3="7.75457"
                           yFract="0.99855392"
                           z3="8.65005"
                           zFract="0.33291703"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.75904"
                           xFract="0.22651111"
                           y3="2.06804"
                           yFract="0.26630096"
                           z3="11.07707"
                           zFract="0.42632646"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06479"
                           xFract="0.26588246"
                           y3="6.0614"
                           yFract="0.78052487"
                           z3="11.11752"
                           zFract="0.42788328"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87753"
                           xFract="0.49930851"
                           y3="3.57156"
                           yFract="0.45990883"
                           z3="11.08482"
                           zFract="0.42662474"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00263"
                           xFract="0.00033866"
                           y3="4.3519"
                           yFract="0.56039301"
                           z3="11.33712"
                           zFract="0.43633509"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.88219"
                           xFract="0.24236911"
                           y3="4.02923"
                           yFract="0.51884288"
                           z3="11.43457"
                           zFract="0.44008567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s14;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82359"
                           xFract="0.2348232"
                           y3="3.92774"
                           yFract="0.50577403"
                           z3="6.82508"
                           zFract="0.26267887"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83054"
                           xFract="0.23571815"
                           y3="7.74411"
                           yFract="0.99720698"
                           z3="7.07498"
                           zFract="0.27229684"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76041"
                           xFract="0.74176646"
                           y3="3.49138"
                           yFract="0.44958407"
                           z3="6.85532"
                           zFract="0.26384273"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76858"
                           xFract="0.74281851"
                           y3="7.67988"
                           yFract="0.9889361"
                           z3="6.69896"
                           zFract="0.25782485"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6440"
                           xFract="0.46923691"
                           y3="2.00065"
                           yFract="0.25762317"
                           z3="9.57311"
                           zFract="0.36844311"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73041"
                           xFract="0.4803639"
                           y3="5.70788"
                           yFract="0.73500219"
                           z3="9.91155"
                           zFract="0.38146875"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65807"
                           xFract="0.98612764"
                           y3="2.29399"
                           yFract="0.29539648"
                           z3="9.75069"
                           zFract="0.37527769"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01961"
                           xFract="0.00252517"
                           y3="5.94008"
                           yFract="0.76490252"
                           z3="9.90929"
                           zFract="0.38138177"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83199"
                           xFract="0.23590486"
                           y3="1.76408"
                           yFract="0.22716011"
                           z3="5.38698"
                           zFract="0.20733029"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88134"
                           xFract="0.24225965"
                           y3="5.81848"
                           yFract="0.74924412"
                           z3="5.50685"
                           zFract="0.21194376"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81003"
                           xFract="0.74815602"
                           y3="1.80979"
                           yFract="0.23304618"
                           z3="5.36701"
                           zFract="0.2065617"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75934"
                           xFract="0.74162868"
                           y3="5.73786"
                           yFract="0.73886271"
                           z3="5.52527"
                           zFract="0.2126527"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.68162"
                           xFract="0.47408123"
                           y3="3.72983"
                           yFract="0.48028922"
                           z3="5.52434"
                           zFract="0.21261691"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79544"
                           xFract="0.4887378"
                           y3="7.75798"
                           yFract="0.99899302"
                           z3="5.45391"
                           zFract="0.20990624"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66731"
                           xFract="0.98731747"
                           y3="3.92265"
                           yFract="0.5051186"
                           z3="5.58586"
                           zFract="0.21498464"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08211"
                           xFract="0.01057328"
                           y3="7.68069"
                           yFract="0.98904041"
                           z3="5.41657"
                           zFract="0.20846913"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78958"
                           xFract="0.23044374"
                           y3="2.25309"
                           yFract="0.2901298"
                           z3="8.25939"
                           zFract="0.31788158"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00346"
                           xFract="0.25798501"
                           y3="5.78294"
                           yFract="0.74466765"
                           z3="8.18267"
                           zFract="0.31492884"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71555"
                           xFract="0.73598985"
                           y3="1.74409"
                           yFract="0.22458601"
                           z3="8.25061"
                           zFract="0.31754366"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74039"
                           xFract="0.73918849"
                           y3="6.48216"
                           yFract="0.83470602"
                           z3="10.00435"
                           zFract="0.38504037"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.23499"
                           xFract="0.54533854"
                           y3="3.98837"
                           yFract="0.51358134"
                           z3="8.25568"
                           zFract="0.31773879"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.30893"
                           xFract="0.42609004"
                           y3="0.00795"
                           yFract="0.00102372"
                           z3="8.75941"
                           zFract="0.337126"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53258"
                           xFract="0.96996832"
                           y3="4.05874"
                           yFract="0.52264287"
                           z3="8.26326"
                           zFract="0.31803053"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2655"
                           xFract="0.03418836"
                           y3="7.74829"
                           yFract="0.99774524"
                           z3="8.64481"
                           zFract="0.33271536"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.75538"
                           xFract="0.22603982"
                           y3="2.0644"
                           yFract="0.26583224"
                           z3="11.08316"
                           zFract="0.42656085"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06922"
                           xFract="0.26645291"
                           y3="6.05094"
                           yFract="0.77917793"
                           z3="11.11703"
                           zFract="0.42786442"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87667"
                           xFract="0.49919776"
                           y3="3.56934"
                           yFract="0.45962296"
                           z3="11.08319"
                           zFract="0.42656201"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00974"
                           xFract="0.00125422"
                           y3="4.35376"
                           yFract="0.56063252"
                           z3="11.34134"
                           zFract="0.4364975"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.88468"
                           xFract="0.24268974"
                           y3="4.02888"
                           yFract="0.51879781"
                           z3="11.42776"
                           zFract="0.43982357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82631"
                           xFract="0.23517345"
                           y3="3.92601"
                           yFract="0.50555126"
                           z3="6.82445"
                           zFract="0.26265462"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82857"
                           xFract="0.23546447"
                           y3="7.74578"
                           yFract="0.99742203"
                           z3="7.07681"
                           zFract="0.27236728"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75909"
                           xFract="0.74159649"
                           y3="3.49359"
                           yFract="0.44986865"
                           z3="6.85796"
                           zFract="0.26394433"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77079"
                           xFract="0.74310309"
                           y3="7.68217"
                           yFract="0.98923099"
                           z3="6.70091"
                           zFract="0.2578999"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.64585"
                           xFract="0.46947513"
                           y3="2.00278"
                           yFract="0.25789745"
                           z3="9.57234"
                           zFract="0.36841348"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72949"
                           xFract="0.48024544"
                           y3="5.70895"
                           yFract="0.73513997"
                           z3="9.91437"
                           zFract="0.38157729"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65853"
                           xFract="0.98618687"
                           y3="2.29463"
                           yFract="0.29547889"
                           z3="9.74808"
                           zFract="0.37517723"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01835"
                           xFract="0.00236292"
                           y3="5.94188"
                           yFract="0.76513431"
                           z3="9.91018"
                           zFract="0.38141602"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83645"
                           xFract="0.23647918"
                           y3="1.76214"
                           yFract="0.2269103"
                           z3="5.39799"
                           zFract="0.20775404"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87659"
                           xFract="0.241648"
                           y3="5.81923"
                           yFract="0.7493407"
                           z3="5.50016"
                           zFract="0.21168628"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82556"
                           xFract="0.75015581"
                           y3="1.81015"
                           yFract="0.23309253"
                           z3="5.37491"
                           zFract="0.20686575"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76221"
                           xFract="0.74199825"
                           y3="5.73153"
                           yFract="0.73804759"
                           z3="5.5211"
                           zFract="0.21249221"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.68458"
                           xFract="0.47446239"
                           y3="3.72865"
                           yFract="0.48013727"
                           z3="5.52638"
                           zFract="0.21269542"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8064"
                           xFract="0.49014912"
                           y3="7.75897"
                           yFract="0.9991205"
                           z3="5.46308"
                           zFract="0.21025917"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65969"
                           xFract="0.98633624"
                           y3="3.91981"
                           yFract="0.50475289"
                           z3="5.58368"
                           zFract="0.21490074"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07601"
                           xFract="0.00978779"
                           y3="7.68231"
                           yFract="0.98924901"
                           z3="5.41414"
                           zFract="0.20837561"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78835"
                           xFract="0.23028535"
                           y3="2.25065"
                           yFract="0.2898156"
                           z3="8.26492"
                           zFract="0.31809442"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98907"
                           xFract="0.25613201"
                           y3="5.77866"
                           yFract="0.74411651"
                           z3="8.17997"
                           zFract="0.31482492"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7237"
                           xFract="0.73703933"
                           y3="1.74326"
                           yFract="0.22447913"
                           z3="8.2511"
                           zFract="0.31756252"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74832"
                           xFract="0.74020964"
                           y3="6.48112"
                           yFract="0.8345721"
                           z3="10.00326"
                           zFract="0.38499842"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.22692"
                           xFract="0.54429936"
                           y3="3.99121"
                           yFract="0.51394705"
                           z3="8.25593"
                           zFract="0.31774842"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.31151"
                           xFract="0.42642226"
                           y3="0.01668"
                           yFract="0.00214788"
                           z3="8.7578"
                           zFract="0.33706404"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53047"
                           xFract="0.96969662"
                           y3="4.06128"
                           yFract="0.52296995"
                           z3="8.26925"
                           zFract="0.31826107"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26834"
                           xFract="0.03455407"
                           y3="7.74223"
                           yFract="0.9969649"
                           z3="8.63954"
                           zFract="0.33251253"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.75184"
                           xFract="0.22558397"
                           y3="2.06087"
                           yFract="0.26537768"
                           z3="11.08889"
                           zFract="0.42678138"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07344"
                           xFract="0.26699632"
                           y3="6.04027"
                           yFract="0.77780396"
                           z3="11.11665"
                           zFract="0.42784979"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87559"
                           xFract="0.49905869"
                           y3="3.56773"
                           yFract="0.45941564"
                           z3="11.08119"
                           zFract="0.42648503"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01665"
                           xFract="0.00214402"
                           y3="4.35516"
                           yFract="0.56081279"
                           z3="11.34517"
                           zFract="0.43664491"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.88727"
                           xFract="0.24302326"
                           y3="4.02838"
                           yFract="0.51873342"
                           z3="11.42097"
                           zFract="0.43956225"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82902"
                           xFract="0.23552242"
                           y3="3.92433"
                           yFract="0.50533493"
                           z3="6.82378"
                           zFract="0.26262884"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82659"
                           xFract="0.23520951"
                           y3="7.74743"
                           yFract="0.9976345"
                           z3="7.07849"
                           zFract="0.27243194"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75779"
                           xFract="0.74142909"
                           y3="3.49595"
                           yFract="0.45017255"
                           z3="6.86054"
                           zFract="0.26404363"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77303"
                           xFract="0.74339154"
                           y3="7.68444"
                           yFract="0.98952329"
                           z3="6.70294"
                           zFract="0.25797803"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.64765"
                           xFract="0.46970692"
                           y3="2.00497"
                           yFract="0.25817945"
                           z3="9.57165"
                           zFract="0.36838692"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7286"
                           xFract="0.48013083"
                           y3="5.7100"
                           yFract="0.73527518"
                           z3="9.91709"
                           zFract="0.38168197"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65903"
                           xFract="0.98625126"
                           y3="2.29523"
                           yFract="0.29555616"
                           z3="9.74549"
                           zFract="0.37507755"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01719"
                           xFract="0.00221355"
                           y3="5.94365"
                           yFract="0.76536223"
                           z3="9.91104"
                           zFract="0.38144912"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84091"
                           xFract="0.23705349"
                           y3="1.76079"
                           yFract="0.22673646"
                           z3="5.40963"
                           zFract="0.20820203"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87197"
                           xFract="0.24105308"
                           y3="5.81973"
                           yFract="0.74940508"
                           z3="5.49351"
                           zFract="0.21143034"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84093"
                           xFract="0.752135"
                           y3="1.81069"
                           yFract="0.23316207"
                           z3="5.38321"
                           zFract="0.20718519"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76482"
                           xFract="0.74233434"
                           y3="5.72485"
                           yFract="0.73718741"
                           z3="5.51697"
                           zFract="0.21233325"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.68805"
                           xFract="0.47490922"
                           y3="3.72757"
                           yFract="0.4799982"
                           z3="5.52844"
                           zFract="0.2127747"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81742"
                           xFract="0.49156816"
                           y3="7.7598"
                           yFract="0.99922738"
                           z3="5.47273"
                           zFract="0.21063058"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65233"
                           xFract="0.9853885"
                           y3="3.91641"
                           yFract="0.50431507"
                           z3="5.58124"
                           zFract="0.21480683"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06921"
                           xFract="0.00891215"
                           y3="7.68396"
                           yFract="0.98946148"
                           z3="5.41239"
                           zFract="0.20830825"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78751"
                           xFract="0.23017719"
                           y3="2.24784"
                           yFract="0.28945376"
                           z3="8.27047"
                           zFract="0.31830802"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97465"
                           xFract="0.25427516"
                           y3="5.77361"
                           yFract="0.74346622"
                           z3="8.17783"
                           zFract="0.31474256"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73165"
                           xFract="0.73806305"
                           y3="1.74253"
                           yFract="0.22438512"
                           z3="8.25205"
                           zFract="0.31759909"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75575"
                           xFract="0.7411664"
                           y3="6.48029"
                           yFract="0.83446522"
                           z3="10.00224"
                           zFract="0.38495916"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.21799"
                           xFract="0.54314945"
                           y3="3.99427"
                           yFract="0.51434109"
                           z3="8.25695"
                           zFract="0.31778767"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.31491"
                           xFract="0.42686008"
                           y3="0.0256"
                           yFract="0.00329651"
                           z3="8.7564"
                           zFract="0.33701015"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52808"
                           xFract="0.96938886"
                           y3="4.06414"
                           yFract="0.52333823"
                           z3="8.27567"
                           zFract="0.31850816"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27056"
                           xFract="0.03483994"
                           y3="7.73646"
                           yFract="0.9962219"
                           z3="8.63426"
                           zFract="0.33230931"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.74842"
                           xFract="0.22514358"
                           y3="2.05746"
                           yFract="0.26493858"
                           z3="11.09424"
                           zFract="0.42698729"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07745"
                           xFract="0.26751268"
                           y3="6.02946"
                           yFract="0.77641196"
                           z3="11.11639"
                           zFract="0.42783979"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8743"
                           xFract="0.49889258"
                           y3="3.56672"
                           yFract="0.45928559"
                           z3="11.07884"
                           zFract="0.42639459"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02335"
                           xFract="0.00300677"
                           y3="4.35613"
                           yFract="0.5609377"
                           z3="11.3486"
                           zFract="0.43677692"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.88995"
                           xFract="0.24336836"
                           y3="4.02772"
                           yFract="0.51864843"
                           z3="11.4142"
                           zFract="0.43930169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83173"
                           xFract="0.23587138"
                           y3="3.92271"
                           yFract="0.50512632"
                           z3="6.82306"
                           zFract="0.26260113"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82462"
                           xFract="0.23495583"
                           y3="7.74907"
                           yFract="0.99784568"
                           z3="7.08002"
                           zFract="0.27249082"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75654"
                           xFract="0.74126812"
                           y3="3.49845"
                           yFract="0.45049448"
                           z3="6.86304"
                           zFract="0.26413985"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77529"
                           xFract="0.74368256"
                           y3="7.68668"
                           yFract="0.98981174"
                           z3="6.70502"
                           zFract="0.25805809"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.64939"
                           xFract="0.46993098"
                           y3="2.00723"
                           yFract="0.25847047"
                           z3="9.57102"
                           zFract="0.36836267"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72776"
                           xFract="0.48002266"
                           y3="5.71101"
                           yFract="0.73540524"
                           z3="9.91972"
                           zFract="0.38178319"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.65958"
                           xFract="0.98632208"
                           y3="2.29581"
                           yFract="0.29563084"
                           z3="9.74294"
                           zFract="0.37497941"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01613"
                           xFract="0.00207706"
                           y3="5.94538"
                           yFract="0.765585"
                           z3="9.91185"
                           zFract="0.3814803"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84534"
                           xFract="0.23762394"
                           y3="1.76003"
                           yFract="0.22663859"
                           z3="5.42187"
                           zFract="0.20867311"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86756"
                           xFract="0.2404852"
                           y3="5.81999"
                           yFract="0.74943856"
                           z3="5.48692"
                           zFract="0.21117671"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85602"
                           xFract="0.75407814"
                           y3="1.8114"
                           yFract="0.2332535"
                           z3="5.39185"
                           zFract="0.20751772"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76715"
                           xFract="0.74263437"
                           y3="5.71784"
                           yFract="0.73628474"
                           z3="5.51291"
                           zFract="0.212177"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69201"
                           xFract="0.47541915"
                           y3="3.72659"
                           yFract="0.479872"
                           z3="5.53052"
                           zFract="0.21285476"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82845"
                           xFract="0.49298849"
                           y3="7.76045"
                           yFract="0.99931108"
                           z3="5.48279"
                           zFract="0.21101776"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.64529"
                           xFract="0.98448196"
                           y3="3.91243"
                           yFract="0.50380257"
                           z3="5.57855"
                           zFract="0.2147033"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06176"
                           xFract="0.00795282"
                           y3="7.68566"
                           yFract="0.98968039"
                           z3="5.4113"
                           zFract="0.2082663"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78706"
                           xFract="0.23011924"
                           y3="2.24469"
                           yFract="0.28904813"
                           z3="8.27601"
                           zFract="0.31852124"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96027"
                           xFract="0.25242345"
                           y3="5.76785"
                           yFract="0.74272451"
                           z3="8.1763"
                           zFract="0.31468367"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73935"
                           xFract="0.73905457"
                           y3="1.74193"
                           yFract="0.22430786"
                           z3="8.25341"
                           zFract="0.31765143"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76259"
                           xFract="0.74204718"
                           y3="6.47968"
                           yFract="0.83438667"
                           z3="10.00129"
                           zFract="0.3849226"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.20823"
                           xFract="0.54189266"
                           y3="3.99756"
                           yFract="0.51476474"
                           z3="8.2587"
                           zFract="0.31785503"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.3191"
                           xFract="0.42739962"
                           y3="0.03464"
                           yFract="0.00446058"
                           z3="8.7552"
                           zFract="0.33696397"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52541"
                           xFract="0.96904504"
                           y3="4.06732"
                           yFract="0.52374771"
                           z3="8.28248"
                           zFract="0.31877025"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27214"
                           xFract="0.0350434"
                           y3="7.7310"
                           yFract="0.99551881"
                           z3="8.62899"
                           zFract="0.33210649"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.74513"
                           xFract="0.22471993"
                           y3="2.05418"
                           yFract="0.26451621"
                           z3="11.09921"
                           zFract="0.42717857"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.08124"
                           xFract="0.26800072"
                           y3="6.01856"
                           yFract="0.77500837"
                           z3="11.11629"
                           zFract="0.42783594"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87281"
                           xFract="0.49870071"
                           y3="3.56635"
                           yFract="0.45923794"
                           z3="11.07615"
                           zFract="0.42629106"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02981"
                           xFract="0.00383863"
                           y3="4.35666"
                           yFract="0.56100595"
                           z3="11.35162"
                           zFract="0.43689315"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.89273"
                           xFract="0.24372634"
                           y3="4.02689"
                           yFract="0.51854155"
                           z3="11.40747"
                           zFract="0.43904267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83442"
                           xFract="0.23621778"
                           y3="3.92113"
                           yFract="0.50492287"
                           z3="6.8223"
                           zFract="0.26257188"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82264"
                           xFract="0.23470087"
                           y3="7.7507"
                           yFract="0.99805558"
                           z3="7.0814"
                           zFract="0.27254393"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75532"
                           xFract="0.74111103"
                           y3="3.5011"
                           yFract="0.45083572"
                           z3="6.86549"
                           zFract="0.26423414"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77759"
                           xFract="0.74397873"
                           y3="7.68887"
                           yFract="0.99009374"
                           z3="6.70718"
                           zFract="0.25814122"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65108"
                           xFract="0.4701486"
                           y3="2.00955"
                           yFract="0.25876922"
                           z3="9.57046"
                           zFract="0.36834112"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72696"
                           xFract="0.47991965"
                           y3="5.71198"
                           yFract="0.73553014"
                           z3="9.92226"
                           zFract="0.38188095"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66017"
                           xFract="0.98639805"
                           y3="2.29635"
                           yFract="0.29570038"
                           z3="9.74042"
                           zFract="0.37488242"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01518"
                           xFract="0.00195472"
                           y3="5.94706"
                           yFract="0.76580133"
                           z3="9.91262"
                           zFract="0.38150993"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84974"
                           xFract="0.23819053"
                           y3="1.75987"
                           yFract="0.22661799"
                           z3="5.43466"
                           zFract="0.20916536"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86337"
                           xFract="0.23994566"
                           y3="5.81999"
                           yFract="0.74943856"
                           z3="5.48041"
                           zFract="0.21092616"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87074"
                           xFract="0.75597363"
                           y3="1.8123"
                           yFract="0.23336939"
                           z3="5.4008"
                           zFract="0.20786218"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76916"
                           xFract="0.7428932"
                           y3="5.71057"
                           yFract="0.73534858"
                           z3="5.50897"
                           zFract="0.21202536"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69644"
                           xFract="0.4759896"
                           y3="3.72573"
                           yFract="0.47976126"
                           z3="5.53259"
                           zFract="0.21293443"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.83946"
                           xFract="0.49440624"
                           y3="7.76095"
                           yFract="0.99937547"
                           z3="5.4932"
                           zFract="0.21141841"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63864"
                           xFract="0.98362564"
                           y3="3.90789"
                           yFract="0.50321796"
                           z3="5.57565"
                           zFract="0.21459169"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05374"
                           xFract="0.00692009"
                           y3="7.68736"
                           yFract="0.9898993"
                           z3="5.41087"
                           zFract="0.20824975"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78697"
                           xFract="0.23010765"
                           y3="2.24123"
                           yFract="0.28860259"
                           z3="8.28149"
                           zFract="0.31873215"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94599"
                           xFract="0.25058461"
                           y3="5.76144"
                           yFract="0.7418991"
                           z3="8.17537"
                           zFract="0.31464788"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74677"
                           xFract="0.74001004"
                           y3="1.7415"
                           yFract="0.22425249"
                           z3="8.25523"
                           zFract="0.31772148"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76877"
                           xFract="0.74284298"
                           y3="6.47929"
                           yFract="0.83433645"
                           z3="10.00043"
                           zFract="0.3848895"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.19767"
                           xFract="0.54053285"
                           y3="4.00104"
                           yFract="0.51521286"
                           z3="8.26118"
                           zFract="0.31795047"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.32407"
                           xFract="0.42803961"
                           y3="0.04369"
                           yFract="0.00562595"
                           z3="8.7542"
                           zFract="0.33692548"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52244"
                           xFract="0.9686626"
                           y3="4.0708"
                           yFract="0.52419583"
                           z3="8.28963"
                           zFract="0.31904544"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27305"
                           xFract="0.03516058"
                           y3="7.72593"
                           yFract="0.99486595"
                           z3="8.62377"
                           zFract="0.33190558"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.74197"
                           xFract="0.22431301"
                           y3="2.05106"
                           yFract="0.26411445"
                           z3="11.10375"
                           zFract="0.42735331"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0848"
                           xFract="0.26845914"
                           y3="6.00764"
                           yFract="0.7736022"
                           z3="11.11637"
                           zFract="0.42783902"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87116"
                           xFract="0.49848824"
                           y3="3.56664"
                           yFract="0.45927528"
                           z3="11.07314"
                           zFract="0.42617521"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03599"
                           xFract="0.00463442"
                           y3="4.35676"
                           yFract="0.56101883"
                           z3="11.35423"
                           zFract="0.4369936"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.89561"
                           xFract="0.2440972"
                           y3="4.02588"
                           yFract="0.5184115"
                           z3="11.40078"
                           zFract="0.43878519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83709"
                           xFract="0.23656159"
                           y3="3.91961"
                           yFract="0.50472714"
                           z3="6.82151"
                           zFract="0.26254147"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82068"
                           xFract="0.23444848"
                           y3="7.7523"
                           yFract="0.99826161"
                           z3="7.08263"
                           zFract="0.27259127"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75414"
                           xFract="0.74095908"
                           y3="3.50389"
                           yFract="0.45119498"
                           z3="6.86787"
                           zFract="0.26432574"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77991"
                           xFract="0.74427747"
                           y3="7.69102"
                           yFract="0.9903706"
                           z3="6.7094"
                           zFract="0.25822666"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65272"
                           xFract="0.47035978"
                           y3="2.01193"
                           yFract="0.25907569"
                           z3="9.56998"
                           zFract="0.36832265"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72622"
                           xFract="0.47982436"
                           y3="5.71292"
                           yFract="0.73565119"
                           z3="9.92468"
                           zFract="0.38197409"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66081"
                           xFract="0.98648047"
                           y3="2.29686"
                           yFract="0.29576605"
                           z3="9.73794"
                           zFract="0.37478697"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01434"
                           xFract="0.00184656"
                           y3="5.94869"
                           yFract="0.76601123"
                           z3="9.91334"
                           zFract="0.38153764"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8541"
                           xFract="0.23875196"
                           y3="1.7603"
                           yFract="0.22667336"
                           z3="5.44797"
                           zFract="0.20967763"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85943"
                           xFract="0.23943831"
                           y3="5.81975"
                           yFract="0.74940766"
                           z3="5.47402"
                           zFract="0.21068022"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8850"
                           xFract="0.75780988"
                           y3="1.81338"
                           yFract="0.23350846"
                           z3="5.40999"
                           zFract="0.20821588"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77082"
                           xFract="0.74310696"
                           y3="5.70306"
                           yFract="0.73438152"
                           z3="5.50516"
                           zFract="0.21187872"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70134"
                           xFract="0.47662057"
                           y3="3.72497"
                           yFract="0.4796634"
                           z3="5.53464"
                           zFract="0.21301332"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85034"
                           xFract="0.49580726"
                           y3="7.76129"
                           yFract="0.99941925"
                           z3="5.50388"
                           zFract="0.21182946"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63242"
                           xFract="0.98282469"
                           y3="3.90281"
                           yFract="0.50256381"
                           z3="5.57255"
                           zFract="0.21447238"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0452"
                           xFract="0.00582039"
                           y3="7.68907"
                           yFract="0.9901195"
                           z3="5.41108"
                           zFract="0.20825783"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78724"
                           xFract="0.23014242"
                           y3="2.23753"
                           yFract="0.28812614"
                           z3="8.28685"
                           zFract="0.31893844"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93187"
                           xFract="0.24876639"
                           y3="5.75443"
                           yFract="0.74099642"
                           z3="8.17506"
                           zFract="0.31463595"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75388"
                           xFract="0.7409256"
                           y3="1.74125"
                           yFract="0.2242203"
                           z3="8.25748"
                           zFract="0.31780807"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77419"
                           xFract="0.74354091"
                           y3="6.47911"
                           yFract="0.83431327"
                           z3="9.99966"
                           zFract="0.38485987"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.18634"
                           xFract="0.53907389"
                           y3="4.00471"
                           yFract="0.51568544"
                           z3="8.26432"
                           zFract="0.31807132"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.32977"
                           xFract="0.4287736"
                           y3="0.05264"
                           yFract="0.00677844"
                           z3="8.75337"
                           zFract="0.33689354"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51918"
                           xFract="0.96824281"
                           y3="4.07459"
                           yFract="0.52468387"
                           z3="8.29707"
                           zFract="0.31933178"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27327"
                           xFract="0.03518891"
                           y3="7.72125"
                           yFract="0.99426331"
                           z3="8.61861"
                           zFract="0.33170699"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73896"
                           xFract="0.22392542"
                           y3="2.0481"
                           yFract="0.26373329"
                           z3="11.10786"
                           zFract="0.42751149"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.08812"
                           xFract="0.26888666"
                           y3="5.99676"
                           yFract="0.77220119"
                           z3="11.11664"
                           zFract="0.42784941"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86935"
                           xFract="0.49825517"
                           y3="3.56758"
                           yFract="0.45939633"
                           z3="11.06983"
                           zFract="0.42604782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04187"
                           xFract="0.00539159"
                           y3="4.35644"
                           yFract="0.56097762"
                           z3="11.35642"
                           zFract="0.43707789"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.89856"
                           xFract="0.24447707"
                           y3="4.02467"
                           yFract="0.51825569"
                           z3="11.39415"
                           zFract="0.43853002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83973"
                           xFract="0.23690154"
                           y3="3.91814"
                           yFract="0.50453785"
                           z3="6.82069"
                           zFract="0.26250991"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81872"
                           xFract="0.23419609"
                           y3="7.75388"
                           yFract="0.99846506"
                           z3="7.08372"
                           zFract="0.27263322"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7530"
                           xFract="0.74081228"
                           y3="3.50682"
                           yFract="0.45157228"
                           z3="6.87018"
                           zFract="0.26441465"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78227"
                           xFract="0.74458137"
                           y3="7.69312"
                           yFract="0.99064102"
                           z3="6.7117"
                           zFract="0.25831518"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6543"
                           xFract="0.47056324"
                           y3="2.01438"
                           yFract="0.25939118"
                           z3="9.56958"
                           zFract="0.36830725"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72555"
                           xFract="0.47973808"
                           y3="5.71382"
                           yFract="0.73576708"
                           z3="9.92699"
                           zFract="0.382063"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66149"
                           xFract="0.98656803"
                           y3="2.29734"
                           yFract="0.29582786"
                           z3="9.73552"
                           zFract="0.37469383"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01362"
                           xFract="0.00175384"
                           y3="5.95026"
                           yFract="0.7662134"
                           z3="9.91403"
                           zFract="0.3815642"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8584"
                           xFract="0.23930567"
                           y3="1.7613"
                           yFract="0.22680213"
                           z3="5.46169"
                           zFract="0.21020568"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85577"
                           xFract="0.23896701"
                           y3="5.81924"
                           yFract="0.74934199"
                           z3="5.46776"
                           zFract="0.21043929"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89869"
                           xFract="0.75957274"
                           y3="1.81467"
                           yFract="0.23367457"
                           z3="5.41937"
                           zFract="0.20857689"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77212"
                           xFract="0.74327436"
                           y3="5.69538"
                           yFract="0.73339257"
                           z3="5.50149"
                           zFract="0.21173747"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70667"
                           xFract="0.47730691"
                           y3="3.72433"
                           yFract="0.47958098"
                           z3="5.53664"
                           zFract="0.2130903"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86102"
                           xFract="0.49718252"
                           y3="7.76149"
                           yFract="0.999445"
                           z3="5.51474"
                           zFract="0.21224743"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62673"
                           xFract="0.98209199"
                           y3="3.89721"
                           yFract="0.50184269"
                           z3="5.56928"
                           zFract="0.21434652"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03624"
                           xFract="0.00466662"
                           y3="7.69076"
                           yFract="0.99033712"
                           z3="5.41192"
                           zFract="0.20829016"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78784"
                           xFract="0.23021968"
                           y3="2.2336"
                           yFract="0.28762008"
                           z3="8.29205"
                           zFract="0.31913858"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91796"
                           xFract="0.2469752"
                           y3="5.74691"
                           yFract="0.74002807"
                           z3="8.17534"
                           zFract="0.31464673"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76066"
                           xFract="0.74179866"
                           y3="1.74121"
                           yFract="0.22421515"
                           z3="8.26016"
                           zFract="0.31791122"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77878"
                           xFract="0.74413196"
                           y3="6.47917"
                           yFract="0.834321"
                           z3="9.99897"
                           zFract="0.38483331"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.1743"
                           xFract="0.5375235"
                           y3="4.00853"
                           yFract="0.51617734"
                           z3="8.26808"
                           zFract="0.31821604"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.33615"
                           xFract="0.42959515"
                           y3="0.06138"
                           yFract="0.00790389"
                           z3="8.75268"
                           zFract="0.33686698"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51561"
                           xFract="0.9677831"
                           y3="4.07865"
                           yFract="0.52520668"
                           z3="8.30476"
                           zFract="0.31962775"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27281"
                           xFract="0.03512967"
                           y3="7.71701"
                           yFract="0.99371732"
                           z3="8.6135"
                           zFract="0.33151032"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73611"
                           xFract="0.22355842"
                           y3="2.04532"
                           yFract="0.26337531"
                           z3="11.11153"
                           zFract="0.42765274"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0912"
                           xFract="0.26928327"
                           y3="5.98596"
                           yFract="0.77081048"
                           z3="11.11713"
                           zFract="0.42786827"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86741"
                           xFract="0.49800536"
                           y3="3.56921"
                           yFract="0.45960622"
                           z3="11.06625"
                           zFract="0.42591003"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04744"
                           xFract="0.00610884"
                           y3="4.3557"
                           yFract="0.56088233"
                           z3="11.35819"
                           zFract="0.43714601"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9016"
                           xFract="0.24486853"
                           y3="4.02327"
                           yFract="0.51807541"
                           z3="11.38758"
                           zFract="0.43827715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84234"
                           xFract="0.23723763"
                           y3="3.91671"
                           yFract="0.5043537"
                           z3="6.81985"
                           zFract="0.26247758"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81677"
                           xFract="0.23394499"
                           y3="7.75544"
                           yFract="0.99866595"
                           z3="7.08466"
                           zFract="0.2726694"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75191"
                           xFract="0.74067192"
                           y3="3.50988"
                           yFract="0.45196631"
                           z3="6.87244"
                           zFract="0.26450163"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78467"
                           xFract="0.74489042"
                           y3="7.69516"
                           yFract="0.99090371"
                           z3="6.71407"
                           zFract="0.2584064"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65582"
                           xFract="0.47075897"
                           y3="2.01688"
                           yFract="0.2597131"
                           z3="9.56925"
                           zFract="0.36829455"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72493"
                           xFract="0.47965825"
                           y3="5.71468"
                           yFract="0.73587782"
                           z3="9.92918"
                           zFract="0.38214728"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66222"
                           xFract="0.98666203"
                           y3="2.29778"
                           yFract="0.29588452"
                           z3="9.73316"
                           zFract="0.374603"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01302"
                           xFract="0.00167658"
                           y3="5.95176"
                           yFract="0.76640655"
                           z3="9.91468"
                           zFract="0.38158922"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86264"
                           xFract="0.23985166"
                           y3="1.76288"
                           yFract="0.22700559"
                           z3="5.47577"
                           zFract="0.21074758"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85241"
                           xFract="0.23853434"
                           y3="5.81849"
                           yFract="0.74924541"
                           z3="5.46167"
                           zFract="0.21020491"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.91172"
                           xFract="0.76125061"
                           y3="1.8162"
                           yFract="0.23387159"
                           z3="5.4289"
                           zFract="0.20894368"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77304"
                           xFract="0.74339282"
                           y3="5.68757"
                           yFract="0.73238688"
                           z3="5.49798"
                           zFract="0.21160238"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71241"
                           xFract="0.47804605"
                           y3="3.72379"
                           yFract="0.47951145"
                           z3="5.53857"
                           zFract="0.21316458"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87144"
                           xFract="0.4985243"
                           y3="7.76156"
                           yFract="0.99945402"
                           z3="5.52568"
                           zFract="0.21266848"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62161"
                           xFract="0.98143269"
                           y3="3.89112"
                           yFract="0.50105849"
                           z3="5.56586"
                           zFract="0.2142149"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02692"
                           xFract="0.00346648"
                           y3="7.69243"
                           yFract="0.99055216"
                           z3="5.41336"
                           zFract="0.20834559"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78875"
                           xFract="0.23033686"
                           y3="2.2295"
                           yFract="0.28709212"
                           z3="8.29705"
                           zFract="0.31933101"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90433"
                           xFract="0.24522007"
                           y3="5.73894"
                           yFract="0.73900178"
                           z3="8.17621"
                           zFract="0.31468021"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76706"
                           xFract="0.74262278"
                           y3="1.7414"
                           yFract="0.22423961"
                           z3="8.26325"
                           zFract="0.31803014"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78247"
                           xFract="0.74460712"
                           y3="6.47947"
                           yFract="0.83435963"
                           z3="9.99838"
                           zFract="0.3848106"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16164"
                           xFract="0.53589328"
                           y3="4.01247"
                           yFract="0.51668469"
                           z3="8.2724"
                           zFract="0.3183823"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.34317"
                           xFract="0.43049911"
                           y3="0.06979"
                           yFract="0.00898684"
                           z3="8.75209"
                           zFract="0.33684427"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51172"
                           xFract="0.96728219"
                           y3="4.08296"
                           yFract="0.52576167"
                           z3="8.31266"
                           zFract="0.3199318"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27167"
                           xFract="0.03498287"
                           y3="7.71322"
                           yFract="0.99322929"
                           z3="8.60845"
                           zFract="0.33131596"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73342"
                           xFract="0.22321203"
                           y3="2.04271"
                           yFract="0.26303922"
                           z3="11.11475"
                           zFract="0.42777667"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09401"
                           xFract="0.26964511"
                           y3="5.97531"
                           yFract="0.76943908"
                           z3="11.11788"
                           zFract="0.42789713"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86536"
                           xFract="0.49774138"
                           y3="3.57151"
                           yFract="0.45990239"
                           z3="11.06242"
                           zFract="0.42576263"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05265"
                           xFract="0.00677973"
                           y3="4.35454"
                           yFract="0.56073296"
                           z3="11.35953"
                           zFract="0.43719759"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.90471"
                           xFract="0.245269"
                           y3="4.02166"
                           yFract="0.51786809"
                           z3="11.38109"
                           zFract="0.43802737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84491"
                           xFract="0.23756857"
                           y3="3.91533"
                           yFract="0.504176"
                           z3="6.81899"
                           zFract="0.26244448"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81484"
                           xFract="0.23369646"
                           y3="7.75697"
                           yFract="0.99886296"
                           z3="7.08546"
                           zFract="0.27270019"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75086"
                           xFract="0.74053671"
                           y3="3.51308"
                           yFract="0.45237838"
                           z3="6.87463"
                           zFract="0.26458592"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78709"
                           xFract="0.74520204"
                           y3="7.69713"
                           yFract="0.99115738"
                           z3="6.71651"
                           zFract="0.2585003"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65729"
                           xFract="0.47094826"
                           y3="2.01945"
                           yFract="0.26004404"
                           z3="9.56901"
                           zFract="0.36828531"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72439"
                           xFract="0.47958871"
                           y3="5.71551"
                           yFract="0.7359847"
                           z3="9.93125"
                           zFract="0.38222695"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6630"
                           xFract="0.98676247"
                           y3="2.29819"
                           yFract="0.29593731"
                           z3="9.73085"
                           zFract="0.3745141"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01254"
                           xFract="0.00161477"
                           y3="5.95319"
                           yFract="0.76659069"
                           z3="9.91529"
                           zFract="0.38161269"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8668"
                           xFract="0.24038734"
                           y3="1.76502"
                           yFract="0.22728116"
                           z3="5.49013"
                           zFract="0.21130025"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84939"
                           xFract="0.23814546"
                           y3="5.81747"
                           yFract="0.74911406"
                           z3="5.45578"
                           zFract="0.20997822"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.92402"
                           xFract="0.76283448"
                           y3="1.81797"
                           yFract="0.23409951"
                           z3="5.43849"
                           zFract="0.20931277"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77355"
                           xFract="0.7434585"
                           y3="5.67966"
                           yFract="0.73136831"
                           z3="5.49465"
                           zFract="0.21147422"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71853"
                           xFract="0.47883412"
                           y3="3.72336"
                           yFract="0.47945608"
                           z3="5.54043"
                           zFract="0.21323617"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88152"
                           xFract="0.4998223"
                           y3="7.76149"
                           yFract="0.999445"
                           z3="5.53659"
                           zFract="0.21308837"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6171"
                           xFract="0.98085194"
                           y3="3.88458"
                           yFract="0.50021633"
                           z3="5.56231"
                           zFract="0.21407827"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01731"
                           xFract="0.002229"
                           y3="7.69408"
                           yFract="0.99076463"
                           z3="5.41537"
                           zFract="0.20842294"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78996"
                           xFract="0.23049267"
                           y3="2.22526"
                           yFract="0.28654614"
                           z3="8.3018"
                           zFract="0.31951383"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89102"
                           xFract="0.24350614"
                           y3="5.73064"
                           yFract="0.73793299"
                           z3="8.17767"
                           zFract="0.3147364"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77306"
                           xFract="0.7433954"
                           y3="1.74182"
                           yFract="0.2242937"
                           z3="8.26675"
                           zFract="0.31816485"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7852"
                           xFract="0.74495866"
                           y3="6.47999"
                           yFract="0.83442659"
                           z3="9.9979"
                           zFract="0.38479213"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.1484"
                           xFract="0.53418836"
                           y3="4.0165"
                           yFract="0.51720364"
                           z3="8.27724"
                           zFract="0.31856858"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.35077"
                           xFract="0.43147776"
                           y3="0.07778"
                           yFract="0.01001571"
                           z3="8.75157"
                           zFract="0.33682426"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5075"
                           xFract="0.96673878"
                           y3="4.08752"
                           yFract="0.52634886"
                           z3="8.32072"
                           zFract="0.32024201"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26984"
                           xFract="0.03474723"
                           y3="7.70993"
                           yFract="0.99280563"
                           z3="8.60347"
                           zFract="0.33112429"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73094"
                           xFract="0.22289268"
                           y3="2.04029"
                           yFract="0.2627276"
                           z3="11.11751"
                           zFract="0.42788289"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09653"
                           xFract="0.26996961"
                           y3="5.96488"
                           yFract="0.76809601"
                           z3="11.11892"
                           zFract="0.42793716"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86321"
                           xFract="0.49746452"
                           y3="3.57449"
                           yFract="0.46028613"
                           z3="11.05837"
                           zFract="0.42560675"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05747"
                           xFract="0.0074004"
                           y3="4.35298"
                           yFract="0.56053208"
                           z3="11.36045"
                           zFract="0.43723299"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.90789"
                           xFract="0.24567849"
                           y3="4.01983"
                           yFract="0.51763244"
                           z3="11.37468"
                           zFract="0.43778067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84744"
                           xFract="0.23789436"
                           y3="3.9140"
                           yFract="0.50400474"
                           z3="6.81811"
                           zFract="0.26241061"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81294"
                           xFract="0.2334518"
                           y3="7.75846"
                           yFract="0.99905483"
                           z3="7.08613"
                           zFract="0.27272598"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74986"
                           xFract="0.74040794"
                           y3="3.51641"
                           yFract="0.45280718"
                           z3="6.87677"
                           zFract="0.26466828"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78956"
                           xFract="0.7455201"
                           y3="7.69904"
                           yFract="0.99140333"
                           z3="6.71903"
                           zFract="0.25859729"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65869"
                           xFract="0.47112854"
                           y3="2.02207"
                           yFract="0.26038142"
                           z3="9.56885"
                           zFract="0.36827916"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72393"
                           xFract="0.47952948"
                           y3="5.7163"
                           yFract="0.73608643"
                           z3="9.93319"
                           zFract="0.38230162"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66382"
                           xFract="0.98686806"
                           y3="2.29857"
                           yFract="0.29598625"
                           z3="9.72862"
                           zFract="0.37442827"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01219"
                           xFract="0.0015697"
                           y3="5.95454"
                           yFract="0.76676453"
                           z3="9.91587"
                           zFract="0.38163502"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87088"
                           xFract="0.24091272"
                           y3="1.76771"
                           yFract="0.22762755"
                           z3="5.5047"
                           zFract="0.21186101"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84673"
                           xFract="0.23780293"
                           y3="5.81622"
                           yFract="0.7489531"
                           z3="5.45011"
                           zFract="0.20975999"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93552"
                           xFract="0.76431533"
                           y3="1.81998"
                           yFract="0.23435834"
                           z3="5.44812"
                           zFract="0.2096834"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77363"
                           xFract="0.7434688"
                           y3="5.6717"
                           yFract="0.7303433"
                           z3="5.49151"
                           zFract="0.21135337"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72502"
                           xFract="0.47966983"
                           y3="3.72302"
                           yFract="0.47941229"
                           z3="5.54217"
                           zFract="0.21330313"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89118"
                           xFract="0.50106621"
                           y3="7.76133"
                           yFract="0.9994244"
                           z3="5.5474"
                           zFract="0.21350442"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61325"
                           xFract="0.98035618"
                           y3="3.87759"
                           yFract="0.49931623"
                           z3="5.55865"
                           zFract="0.2139374"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00748"
                           xFract="0.0009632"
                           y3="7.69568"
                           yFract="0.99097067"
                           z3="5.41793"
                           zFract="0.20852147"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79142"
                           xFract="0.23068068"
                           y3="2.22092"
                           yFract="0.28598728"
                           z3="8.30627"
                           zFract="0.31968587"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87811"
                           xFract="0.24184373"
                           y3="5.72206"
                           yFract="0.73682814"
                           z3="8.1797"
                           zFract="0.31481453"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77863"
                           xFract="0.74411265"
                           y3="1.74252"
                           yFract="0.22438384"
                           z3="8.27062"
                           zFract="0.31831379"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78693"
                           xFract="0.74518144"
                           y3="6.48075"
                           yFract="0.83452445"
                           z3="9.99753"
                           zFract="0.38477789"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.13465"
                           xFract="0.53241778"
                           y3="4.02057"
                           yFract="0.51772773"
                           z3="8.28252"
                           zFract="0.31877179"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.35888"
                           xFract="0.43252208"
                           y3="0.08527"
                           yFract="0.0109802"
                           z3="8.75108"
                           zFract="0.3368054"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50296"
                           xFract="0.96615416"
                           y3="4.09229"
                           yFract="0.52696309"
                           z3="8.32888"
                           zFract="0.32055606"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26734"
                           xFract="0.0344253"
                           y3="7.70716"
                           yFract="0.99244894"
                           z3="8.59856"
                           zFract="0.33093532"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72867"
                           xFract="0.22260038"
                           y3="2.03806"
                           yFract="0.26244044"
                           z3="11.1198"
                           zFract="0.42797103"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09877"
                           xFract="0.27025805"
                           y3="5.95472"
                           yFract="0.76678771"
                           z3="11.12025"
                           zFract="0.42798835"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86101"
                           xFract="0.49718123"
                           y3="3.57813"
                           yFract="0.46075485"
                           z3="11.05413"
                           zFract="0.42544357"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06185"
                           xFract="0.00796441"
                           y3="4.35105"
                           yFract="0.56028355"
                           z3="11.36093"
                           zFract="0.43725147"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91112"
                           xFract="0.24609441"
                           y3="4.01778"
                           yFract="0.51736846"
                           z3="11.36838"
                           zFract="0.4375382"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84992"
                           xFract="0.23821371"
                           y3="3.91272"
                           yFract="0.50383991"
                           z3="6.81723"
                           zFract="0.26237674"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81106"
                           xFract="0.23320971"
                           y3="7.75992"
                           yFract="0.99924283"
                           z3="7.08667"
                           zFract="0.27274676"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74891"
                           xFract="0.74028561"
                           y3="3.51986"
                           yFract="0.45325144"
                           z3="6.87886"
                           zFract="0.26474872"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79206"
                           xFract="0.74584203"
                           y3="7.70088"
                           yFract="0.99164027"
                           z3="6.72164"
                           zFract="0.25869774"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66003"
                           xFract="0.47130109"
                           y3="2.02474"
                           yFract="0.26072523"
                           z3="9.56878"
                           zFract="0.36827646"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72354"
                           xFract="0.47947926"
                           y3="5.71704"
                           yFract="0.73618172"
                           z3="9.9350"
                           zFract="0.38237128"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66469"
                           xFract="0.98698009"
                           y3="2.29891"
                           yFract="0.29603003"
                           z3="9.72647"
                           zFract="0.37434552"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01196"
                           xFract="0.00154009"
                           y3="5.9558"
                           yFract="0.76692678"
                           z3="9.91642"
                           zFract="0.38165619"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87487"
                           xFract="0.24142651"
                           y3="1.77094"
                           yFract="0.22804347"
                           z3="5.51941"
                           zFract="0.21242716"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84442"
                           xFract="0.23750547"
                           y3="5.81477"
                           yFract="0.74876639"
                           z3="5.44468"
                           zFract="0.20955101"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94616"
                           xFract="0.76568544"
                           y3="1.82221"
                           yFract="0.2346455"
                           z3="5.45775"
                           zFract="0.21005404"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77327"
                           xFract="0.74342244"
                           y3="5.66372"
                           yFract="0.72931572"
                           z3="5.48856"
                           zFract="0.21123983"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73185"
                           xFract="0.48054933"
                           y3="3.72276"
                           yFract="0.47937881"
                           z3="5.54379"
                           zFract="0.21336548"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90036"
                           xFract="0.50224832"
                           y3="7.76106"
                           yFract="0.99938963"
                           z3="5.55804"
                           zFract="0.21391393"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61009"
                           xFract="0.97994926"
                           y3="3.87022"
                           yFract="0.4983672"
                           z3="5.55489"
                           zFract="0.21379269"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76329"
                           xFract="0.99967679"
                           y3="7.69721"
                           yFract="0.99116768"
                           z3="5.42099"
                           zFract="0.20863924"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79312"
                           xFract="0.23089959"
                           y3="2.21652"
                           yFract="0.28542069"
                           z3="8.31041"
                           zFract="0.3198452"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86562"
                           xFract="0.24023539"
                           y3="5.71328"
                           yFract="0.73569755"
                           z3="8.18226"
                           zFract="0.31491306"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78376"
                           xFract="0.74477324"
                           y3="1.74353"
                           yFract="0.22451389"
                           z3="8.27483"
                           zFract="0.31847583"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78765"
                           xFract="0.74527415"
                           y3="6.48176"
                           yFract="0.83465451"
                           z3="9.99726"
                           zFract="0.3847675"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12047"
                           xFract="0.53059183"
                           y3="4.02467"
                           yFract="0.51825569"
                           z3="8.28817"
                           zFract="0.31898925"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.36742"
                           xFract="0.43362178"
                           y3="0.09218"
                           yFract="0.01186999"
                           z3="8.75059"
                           zFract="0.33678654"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.49809"
                           xFract="0.96552705"
                           y3="4.09728"
                           yFract="0.52760566"
                           z3="8.33709"
                           zFract="0.32087205"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26417"
                           xFract="0.0340171"
                           y3="7.70494"
                           yFract="0.99216307"
                           z3="8.59371"
                           zFract="0.33074865"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72664"
                           xFract="0.22233897"
                           y3="2.03601"
                           yFract="0.26217647"
                           z3="11.12161"
                           zFract="0.42804069"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10069"
                           xFract="0.27050529"
                           y3="5.94489"
                           yFract="0.7655219"
                           z3="11.12187"
                           zFract="0.4280507"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85878"
                           xFract="0.49689407"
                           y3="3.58244"
                           yFract="0.46130985"
                           z3="11.04971"
                           zFract="0.42527345"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06579"
                           xFract="0.00847176"
                           y3="4.34875"
                           yFract="0.55998738"
                           z3="11.36096"
                           zFract="0.43725262"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91439"
                           xFract="0.24651549"
                           y3="4.01551"
                           yFract="0.51707615"
                           z3="11.36218"
                           zFract="0.43729958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85236"
                           xFract="0.2385279"
                           y3="3.91147"
                           yFract="0.50367895"
                           z3="6.81636"
                           zFract="0.26234326"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80921"
                           xFract="0.23297149"
                           y3="7.76135"
                           yFract="0.99942697"
                           z3="7.0871"
                           zFract="0.27276331"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7480"
                           xFract="0.74016843"
                           y3="3.52344"
                           yFract="0.45371243"
                           z3="6.88089"
                           zFract="0.26482685"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79459"
                           xFract="0.74616781"
                           y3="7.70264"
                           yFract="0.9918669"
                           z3="6.72433"
                           zFract="0.25880127"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66131"
                           xFract="0.47146591"
                           y3="2.02746"
                           yFract="0.26107548"
                           z3="9.5688"
                           zFract="0.36827723"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72324"
                           xFract="0.47944062"
                           y3="5.71775"
                           yFract="0.73627315"
                           z3="9.93668"
                           zFract="0.38243594"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6656"
                           xFract="0.98709727"
                           y3="2.29923"
                           yFract="0.29607124"
                           z3="9.7244"
                           zFract="0.37426585"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01186"
                           xFract="0.00152721"
                           y3="5.95698"
                           yFract="0.76707873"
                           z3="9.91693"
                           zFract="0.38167581"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87874"
                           xFract="0.24192485"
                           y3="1.77468"
                           yFract="0.22852507"
                           z3="5.53416"
                           zFract="0.21299485"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8425"
                           xFract="0.23725823"
                           y3="5.81311"
                           yFract="0.74855263"
                           z3="5.43951"
                           zFract="0.20935203"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.9559"
                           xFract="0.76693966"
                           y3="1.82466"
                           yFract="0.23496098"
                           z3="5.46734"
                           zFract="0.21042313"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77248"
                           xFract="0.74332071"
                           y3="5.65576"
                           yFract="0.72829071"
                           z3="5.48581"
                           zFract="0.21113399"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73898"
                           xFract="0.48146746"
                           y3="3.72258"
                           yFract="0.47935564"
                           z3="5.54526"
                           zFract="0.21342206"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90898"
                           xFract="0.50335831"
                           y3="7.76071"
                           yFract="0.99934456"
                           z3="5.56844"
                           zFract="0.21431419"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60767"
                           xFract="0.97963764"
                           y3="3.86249"
                           yFract="0.49737181"
                           z3="5.55106"
                           zFract="0.21364529"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75323"
                           xFract="0.99838136"
                           y3="7.69865"
                           yFract="0.99135311"
                           z3="5.42453"
                           zFract="0.20877549"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79504"
                           xFract="0.23114682"
                           y3="2.21209"
                           yFract="0.28485024"
                           z3="8.31419"
                           zFract="0.31999069"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85362"
                           xFract="0.23869015"
                           y3="5.70437"
                           yFract="0.73455021"
                           z3="8.18534"
                           zFract="0.3150316"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78843"
                           xFract="0.74537459"
                           y3="1.74487"
                           yFract="0.22468645"
                           z3="8.27935"
                           zFract="0.31864979"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78737"
                           xFract="0.7452381"
                           y3="6.4830"
                           yFract="0.83481419"
                           z3="9.99712"
                           zFract="0.38476211"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10595"
                           xFract="0.52872209"
                           y3="4.02875"
                           yFract="0.51878107"
                           z3="8.2941"
                           zFract="0.31921748"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.37635"
                           xFract="0.43477169"
                           y3="0.09845"
                           yFract="0.01267738"
                           z3="8.75005"
                           zFract="0.33676576"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4929"
                           xFract="0.96485874"
                           y3="4.10242"
                           yFract="0.52826753"
                           z3="8.34525"
                           zFract="0.3211861"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26035"
                           xFract="0.0335252"
                           y3="7.70329"
                           yFract="0.9919506"
                           z3="8.58892"
                           zFract="0.3305643"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72485"
                           xFract="0.22210848"
                           y3="2.03415"
                           yFract="0.26193695"
                           z3="11.12293"
                           zFract="0.42809149"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10227"
                           xFract="0.27070875"
                           y3="5.93547"
                           yFract="0.76430889"
                           z3="11.12379"
                           zFract="0.42812459"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85655"
                           xFract="0.49660692"
                           y3="3.58738"
                           yFract="0.46194597"
                           z3="11.04517"
                           zFract="0.42509872"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06925"
                           xFract="0.0089173"
                           y3="4.3461"
                           yFract="0.55964614"
                           z3="11.36054"
                           zFract="0.43723646"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9177"
                           xFract="0.24694172"
                           y3="4.0130"
                           yFract="0.51675294"
                           z3="11.3561"
                           zFract="0.43706557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85475"
                           xFract="0.23883566"
                           y3="3.91027"
                           yFract="0.50352443"
                           z3="6.81549"
                           zFract="0.26230978"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80739"
                           xFract="0.23273713"
                           y3="7.76274"
                           yFract="0.99960596"
                           z3="7.08742"
                           zFract="0.27277563"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74714"
                           xFract="0.74005769"
                           y3="3.52713"
                           yFract="0.45418759"
                           z3="6.88289"
                           zFract="0.26490382"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79716"
                           xFract="0.74649875"
                           y3="7.70432"
                           yFract="0.99208324"
                           z3="6.72712"
                           zFract="0.25890865"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66253"
                           xFract="0.47162301"
                           y3="2.03023"
                           yFract="0.26143218"
                           z3="9.56891"
                           zFract="0.36828147"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72302"
                           xFract="0.47941229"
                           y3="5.71843"
                           yFract="0.73636071"
                           z3="9.93823"
                           zFract="0.38249559"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66656"
                           xFract="0.98722089"
                           y3="2.29951"
                           yFract="0.29610729"
                           z3="9.72241"
                           zFract="0.37418927"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01188"
                           xFract="0.00152978"
                           y3="5.95807"
                           yFract="0.76721909"
                           z3="9.91742"
                           zFract="0.38169467"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88249"
                           xFract="0.24240774"
                           y3="1.77891"
                           yFract="0.22906977"
                           z3="5.5489"
                           zFract="0.21356215"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84096"
                           xFract="0.23705993"
                           y3="5.81126"
                           yFract="0.7483144"
                           z3="5.43462"
                           zFract="0.20916383"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96468"
                           xFract="0.76807026"
                           y3="1.82735"
                           yFract="0.23530737"
                           z3="5.47683"
                           zFract="0.21078837"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77128"
                           xFract="0.74316619"
                           y3="5.64785"
                           yFract="0.72727214"
                           z3="5.48327"
                           zFract="0.21103623"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74638"
                           xFract="0.48242036"
                           y3="3.72245"
                           yFract="0.4793389"
                           z3="5.54659"
                           zFract="0.21347325"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91696"
                           xFract="0.5043859"
                           y3="7.76029"
                           yFract="0.99929048"
                           z3="5.57853"
                           zFract="0.21470253"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60601"
                           xFract="0.97942388"
                           y3="3.85446"
                           yFract="0.49633779"
                           z3="5.54715"
                           zFract="0.2134948"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74318"
                           xFract="0.99708723"
                           y3="7.69999"
                           yFract="0.99152566"
                           z3="5.42849"
                           zFract="0.2089279"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79713"
                           xFract="0.23141595"
                           y3="2.20767"
                           yFract="0.28428108"
                           z3="8.31758"
                           zFract="0.32012116"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84211"
                           xFract="0.23720801"
                           y3="5.69541"
                           yFract="0.73339643"
                           z3="8.18888"
                           zFract="0.31516784"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7926"
                           xFract="0.74591156"
                           y3="1.74656"
                           yFract="0.22490407"
                           z3="8.28414"
                           zFract="0.31883414"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78611"
                           xFract="0.74507585"
                           y3="6.48448"
                           yFract="0.83500476"
                           z3="9.9971"
                           zFract="0.38476134"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.09115"
                           xFract="0.5268163"
                           y3="4.0328"
                           yFract="0.51930258"
                           z3="8.30022"
                           zFract="0.31945302"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.3856"
                           xFract="0.43596281"
                           y3="0.10402"
                           yFract="0.01339463"
                           z3="8.74943"
                           zFract="0.3367419"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48736"
                           xFract="0.96414536"
                           y3="4.10772"
                           yFract="0.52895001"
                           z3="8.35333"
                           zFract="0.32149708"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25589"
                           xFract="0.03295089"
                           y3="7.70222"
                           yFract="0.99181282"
                           z3="8.58415"
                           zFract="0.33038072"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72331"
                           xFract="0.22191017"
                           y3="2.03247"
                           yFract="0.26172062"
                           z3="11.12377"
                           zFract="0.42812382"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10349"
                           xFract="0.27086585"
                           y3="5.92653"
                           yFract="0.76315769"
                           z3="11.12599"
                           zFract="0.42820926"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85434"
                           xFract="0.49632234"
                           y3="3.59296"
                           yFract="0.4626645"
                           z3="11.0405"
                           zFract="0.42491898"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07222"
                           xFract="0.00929975"
                           y3="4.34311"
                           yFract="0.55926112"
                           z3="11.35967"
                           zFract="0.43720297"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92104"
                           xFract="0.24737181"
                           y3="4.01025"
                           yFract="0.51639883"
                           z3="11.35014"
                           zFract="0.43683619"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8s10;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85708"
                           xFract="0.2391357"
                           y3="3.9091"
                           yFract="0.50337377"
                           z3="6.81463"
                           zFract="0.26227668"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80561"
                           xFract="0.23250792"
                           y3="7.76409"
                           yFract="0.9997798"
                           z3="7.08763"
                           zFract="0.27278371"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74632"
                           xFract="0.7399521"
                           y3="3.53094"
                           yFract="0.4546782"
                           z3="6.88484"
                           zFract="0.26497887"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79976"
                           xFract="0.74683355"
                           y3="7.70593"
                           yFract="0.99229056"
                           z3="6.73001"
                           zFract="0.25901988"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66369"
                           xFract="0.47177239"
                           y3="2.03305"
                           yFract="0.26179531"
                           z3="9.56912"
                           zFract="0.36828955"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72288"
                           xFract="0.47939427"
                           y3="5.71906"
                           yFract="0.73644183"
                           z3="9.93964"
                           zFract="0.38254986"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66756"
                           xFract="0.98734966"
                           y3="2.29975"
                           yFract="0.2961382"
                           z3="9.72052"
                           zFract="0.37411652"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01202"
                           xFract="0.00154781"
                           y3="5.95907"
                           yFract="0.76734786"
                           z3="9.91788"
                           zFract="0.38171238"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88612"
                           xFract="0.24287517"
                           y3="1.78359"
                           yFract="0.22967241"
                           z3="5.56355"
                           zFract="0.21412599"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83982"
                           xFract="0.23691313"
                           y3="5.80925"
                           yFract="0.74805558"
                           z3="5.43003"
                           zFract="0.20898717"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97247"
                           xFract="0.76907337"
                           y3="1.83027"
                           yFract="0.23568338"
                           z3="5.48618"
                           zFract="0.21114823"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76968"
                           xFract="0.74296016"
                           y3="5.64002"
                           yFract="0.72626387"
                           z3="5.48095"
                           zFract="0.21094694"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75399"
                           xFract="0.48340029"
                           y3="3.72237"
                           yFract="0.47932859"
                           z3="5.54776"
                           zFract="0.21351828"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92423"
                           xFract="0.50532205"
                           y3="7.75979"
                           yFract="0.99922609"
                           z3="5.58823"
                           zFract="0.21507586"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60512"
                           xFract="0.97930928"
                           y3="3.84617"
                           yFract="0.49527029"
                           z3="5.54318"
                           zFract="0.21334201"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73321"
                           xFract="0.99580339"
                           y3="7.70121"
                           yFract="0.99168276"
                           z3="5.43282"
                           zFract="0.20909455"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79938"
                           xFract="0.23170568"
                           y3="2.20328"
                           yFract="0.28371578"
                           z3="8.32054"
                           zFract="0.32023508"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83112"
                           xFract="0.23579284"
                           y3="5.68645"
                           yFract="0.73224265"
                           z3="8.19286"
                           zFract="0.31532102"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79628"
                           xFract="0.74638543"
                           y3="1.74863"
                           yFract="0.22517062"
                           z3="8.28917"
                           zFract="0.31902773"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7839"
                           xFract="0.74479126"
                           y3="6.48618"
                           yFract="0.83522367"
                           z3="9.99721"
                           zFract="0.38476557"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07615"
                           xFract="0.52488475"
                           y3="4.03681"
                           yFract="0.51981895"
                           z3="8.30646"
                           zFract="0.31969318"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.39513"
                           xFract="0.43718999"
                           y3="0.10884"
                           yFract="0.0140153"
                           z3="8.74868"
                           zFract="0.33671303"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48146"
                           xFract="0.96338561"
                           y3="4.11314"
                           yFract="0.52964794"
                           z3="8.36127"
                           zFract="0.32180267"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25083"
                           xFract="0.03229931"
                           y3="7.70174"
                           yFract="0.99175101"
                           z3="8.57939"
                           zFract="0.33019752"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72203"
                           xFract="0.22174534"
                           y3="2.03096"
                           yFract="0.26152618"
                           z3="11.12412"
                           zFract="0.42813729"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10437"
                           xFract="0.27097917"
                           y3="5.9181"
                           yFract="0.76207216"
                           z3="11.1285"
                           zFract="0.42830587"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85219"
                           xFract="0.49604548"
                           y3="3.59915"
                           yFract="0.46346159"
                           z3="11.03577"
                           zFract="0.42473694"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07469"
                           xFract="0.00961781"
                           y3="4.33981"
                           yFract="0.55883618"
                           z3="11.35833"
                           zFract="0.4371514"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92438"
                           xFract="0.2478019"
                           y3="4.00727"
                           yFract="0.51601509"
                           z3="11.34432"
                           zFract="0.43661219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85937"
                           xFract="0.23943058"
                           y3="3.90797"
                           yFract="0.50322826"
                           z3="6.81379"
                           zFract="0.26224435"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80387"
                           xFract="0.23228386"
                           y3="7.76539"
                           yFract="0.9999472"
                           z3="7.08776"
                           zFract="0.27278871"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74555"
                           xFract="0.73985294"
                           y3="3.53486"
                           yFract="0.45518298"
                           z3="6.88676"
                           zFract="0.26505277"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8024"
                           xFract="0.7471735"
                           y3="7.70746"
                           yFract="0.99248757"
                           z3="6.7330"
                           zFract="0.25913496"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66479"
                           xFract="0.47191403"
                           y3="2.03591"
                           yFract="0.26216359"
                           z3="9.56941"
                           zFract="0.36830071"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72283"
                           xFract="0.47938783"
                           y3="5.71967"
                           yFract="0.73652038"
                           z3="9.94093"
                           zFract="0.38259951"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.66861"
                           xFract="0.98748487"
                           y3="2.29997"
                           yFract="0.29616653"
                           z3="9.71873"
                           zFract="0.37404763"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01228"
                           xFract="0.00158129"
                           y3="5.95996"
                           yFract="0.76746246"
                           z3="9.91833"
                           zFract="0.3817297"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88963"
                           xFract="0.24332715"
                           y3="1.78868"
                           yFract="0.23032785"
                           z3="5.57804"
                           zFract="0.21468367"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83908"
                           xFract="0.23681784"
                           y3="5.80707"
                           yFract="0.74777486"
                           z3="5.42576"
                           zFract="0.20882283"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97922"
                           xFract="0.76994257"
                           y3="1.83342"
                           yFract="0.23608901"
                           z3="5.49535"
                           zFract="0.21150116"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7677"
                           xFract="0.74270519"
                           y3="5.63228"
                           yFract="0.7252672"
                           z3="5.47887"
                           zFract="0.21086689"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76178"
                           xFract="0.48440341"
                           y3="3.72236"
                           yFract="0.47932731"
                           z3="5.54876"
                           zFract="0.21355676"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9307"
                           xFract="0.50615519"
                           y3="7.75924"
                           yFract="0.99915527"
                           z3="5.59746"
                           zFract="0.2154311"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60502"
                           xFract="0.9792964"
                           y3="3.83765"
                           yFract="0.49417317"
                           z3="5.53916"
                           zFract="0.21318729"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72339"
                           xFract="0.99453888"
                           y3="7.70232"
                           yFract="0.9918257"
                           z3="5.43748"
                           zFract="0.2092739"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80175"
                           xFract="0.23201087"
                           y3="2.19893"
                           yFract="0.28315563"
                           z3="8.32303"
                           zFract="0.32033091"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82067"
                           xFract="0.23444719"
                           y3="5.67759"
                           yFract="0.73110175"
                           z3="8.19723"
                           zFract="0.31548921"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79941"
                           xFract="0.74678848"
                           y3="1.75109"
                           yFract="0.22548739"
                           z3="8.2944"
                           zFract="0.31922902"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7808"
                           xFract="0.74439208"
                           y3="6.4881"
                           yFract="0.83547091"
                           z3="9.99744"
                           zFract="0.38477443"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06102"
                           xFract="0.52293647"
                           y3="4.04074"
                           yFract="0.52032501"
                           z3="8.31274"
                           zFract="0.31993488"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.40487"
                           xFract="0.4384442"
                           y3="0.11288"
                           yFract="0.01453553"
                           z3="8.74778"
                           zFract="0.33667839"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.47518"
                           xFract="0.96257694"
                           y3="4.11866"
                           yFract="0.53035875"
                           z3="8.36901"
                           zFract="0.32210056"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24521"
                           xFract="0.03157563"
                           y3="7.70182"
                           yFract="0.99176131"
                           z3="8.57462"
                           zFract="0.33001393"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72103"
                           xFract="0.22161658"
                           y3="2.02961"
                           yFract="0.26135234"
                           z3="11.12398"
                           zFract="0.4281319"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10488"
                           xFract="0.27104484"
                           y3="5.91025"
                           yFract="0.76106132"
                           z3="11.13132"
                           zFract="0.4284144"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85011"
                           xFract="0.49577764"
                           y3="3.60593"
                           yFract="0.46433465"
                           z3="11.03099"
                           zFract="0.42455297"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07669"
                           xFract="0.00987535"
                           y3="4.3362"
                           yFract="0.55837132"
                           z3="11.3565"
                           zFract="0.43708097"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92773"
                           xFract="0.24823328"
                           y3="4.00405"
                           yFract="0.51560045"
                           z3="11.33863"
                           zFract="0.4363932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3OOO4O3O1O4O1OOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s11;s10s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s8s12;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86161"
                           xFract="0.23971902"
                           y3="3.90688"
                           yFract="0.5030879"
                           z3="6.81298"
                           zFract="0.26221317"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80218"
                           xFract="0.23206624"
                           y3="0.00086"
                           yFract="0.00011074"
                           z3="7.0878"
                           zFract="0.27279025"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74482"
                           xFract="0.73975894"
                           y3="3.53889"
                           yFract="0.45570192"
                           z3="6.88865"
                           zFract="0.26512551"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80507"
                           xFract="0.74751732"
                           y3="7.7089"
                           yFract="0.992673"
                           z3="6.73611"
                           zFract="0.25925466"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66583"
                           xFract="0.47204795"
                           y3="2.03882"
                           yFract="0.26253831"
                           z3="9.56981"
                           zFract="0.3683161"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72287"
                           xFract="0.47939298"
                           y3="5.72024"
                           yFract="0.73659378"
                           z3="9.94207"
                           zFract="0.38264338"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.6697"
                           xFract="0.98762523"
                           y3="2.30015"
                           yFract="0.2961897"
                           z3="9.71703"
                           zFract="0.3739822"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01265"
                           xFract="0.00162894"
                           y3="5.96077"
                           yFract="0.76756677"
                           z3="9.91876"
                           zFract="0.38174625"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89303"
                           xFract="0.24376497"
                           y3="1.79415"
                           yFract="0.23103222"
                           z3="5.59231"
                           zFract="0.21523289"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83873"
                           xFract="0.23677277"
                           y3="5.80475"
                           yFract="0.74747611"
                           z3="5.42181"
                           zFract="0.2086708"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98492"
                           xFract="0.77067656"
                           y3="1.83677"
                           yFract="0.23652038"
                           z3="5.50428"
                           zFract="0.21184485"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76536"
                           xFract="0.74240387"
                           y3="5.62464"
                           yFract="0.7242834"
                           z3="5.47701"
                           zFract="0.2107953"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7697"
                           xFract="0.48542327"
                           y3="3.72238"
                           yFract="0.47932988"
                           z3="5.5496"
                           zFract="0.21358909"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93635"
                           xFract="0.50688274"
                           y3="7.75863"
                           yFract="0.99907672"
                           z3="5.60617"
                           zFract="0.21576632"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60571"
                           xFract="0.97938525"
                           y3="3.82898"
                           yFract="0.49305674"
                           z3="5.53513"
                           zFract="0.21303218"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71381"
                           xFract="0.99330526"
                           y3="7.70329"
                           yFract="0.9919506"
                           z3="5.44239"
                           zFract="0.20946287"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8042"
                           xFract="0.23232635"
                           y3="2.19465"
                           yFract="0.2826045"
                           z3="8.32504"
                           zFract="0.32040827"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81078"
                           xFract="0.23317366"
                           y3="5.66889"
                           yFract="0.72998146"
                           z3="8.20195"
                           zFract="0.31567087"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80197"
                           xFract="0.74711813"
                           y3="1.75394"
                           yFract="0.22585439"
                           z3="8.2998"
                           zFract="0.31943685"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77685"
                           xFract="0.74388344"
                           y3="6.49022"
                           yFract="0.8357439"
                           z3="9.9978"
                           zFract="0.38478828"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04581"
                           xFract="0.52097788"
                           y3="4.04459"
                           yFract="0.52082078"
                           z3="8.31896"
                           zFract="0.32017427"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.41478"
                           xFract="0.43972031"
                           y3="0.11612"
                           yFract="0.01495274"
                           z3="8.74667"
                           zFract="0.33663567"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.4685"
                           xFract="0.96171676"
                           y3="4.12426"
                           yFract="0.53107986"
                           z3="8.37653"
                           zFract="0.32238998"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23905"
                           xFract="0.0307824"
                           y3="7.70245"
                           yFract="0.99184244"
                           z3="8.56983"
                           zFract="0.32982958"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72032"
                           xFract="0.22152515"
                           y3="2.02842"
                           yFract="0.2611991"
                           z3="11.12337"
                           zFract="0.42810843"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10501"
                           xFract="0.27106158"
                           y3="5.90301"
                           yFract="0.76012903"
                           z3="11.13445"
                           zFract="0.42853487"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84814"
                           xFract="0.49552396"
                           y3="3.61328"
                           yFract="0.4652811"
                           z3="11.0262"
                           zFract="0.42436862"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0782"
                           xFract="0.01006979"
                           y3="4.33228"
                           yFract="0.55786654"
                           z3="11.35419"
                           zFract="0.43699206"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93107"
                           xFract="0.24866337"
                           y3="4.00058"
                           yFract="0.51515362"
                           z3="11.33309"
                           zFract="0.43617998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86379"
                           xFract="0.23999974"
                           y3="3.90582"
                           yFract="0.5029514"
                           z3="6.8122"
                           zFract="0.26218315"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80053"
                           xFract="0.23185377"
                           y3="0.00208"
                           yFract="0.00026784"
                           z3="7.08777"
                           zFract="0.2727891"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74413"
                           xFract="0.73967009"
                           y3="3.54303"
                           yFract="0.45623503"
                           z3="6.89052"
                           zFract="0.26519748"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80777"
                           xFract="0.747865"
                           y3="7.71027"
                           yFract="0.99284942"
                           z3="6.73934"
                           zFract="0.25937897"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6668"
                           xFract="0.47217286"
                           y3="2.04177"
                           yFract="0.26291818"
                           z3="9.57029"
                           zFract="0.36833458"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72299"
                           xFract="0.47940843"
                           y3="5.72078"
                           yFract="0.73666332"
                           z3="9.94309"
                           zFract="0.38268264"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67084"
                           xFract="0.98777203"
                           y3="2.3003"
                           yFract="0.29620902"
                           z3="9.71543"
                           zFract="0.37392062"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01313"
                           xFract="0.00169075"
                           y3="5.96147"
                           yFract="0.76765691"
                           z3="9.91918"
                           zFract="0.38176241"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89631"
                           xFract="0.24418733"
                           y3="1.79993"
                           yFract="0.23177651"
                           z3="5.60631"
                           zFract="0.21577171"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83879"
                           xFract="0.2367805"
                           y3="5.80229"
                           yFract="0.74715934"
                           z3="5.4182"
                           zFract="0.20853186"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98954"
                           xFract="0.77127147"
                           y3="1.84031"
                           yFract="0.23697623"
                           z3="5.51294"
                           zFract="0.21217815"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76268"
                           xFract="0.74205877"
                           y3="5.61713"
                           yFract="0.72331634"
                           z3="5.47538"
                           zFract="0.21073257"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77772"
                           xFract="0.486456"
                           y3="3.72242"
                           yFract="0.47933503"
                           z3="5.55025"
                           zFract="0.21361411"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94113"
                           xFract="0.50749826"
                           y3="7.75799"
                           yFract="0.99899431"
                           z3="5.61431"
                           zFract="0.21607961"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60721"
                           xFract="0.97957841"
                           y3="3.82021"
                           yFract="0.49192743"
                           z3="5.53108"
                           zFract="0.21287631"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70454"
                           xFract="0.99211157"
                           y3="7.70412"
                           yFract="0.99205748"
                           z3="5.44752"
                           zFract="0.20966031"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80671"
                           xFract="0.23264957"
                           y3="2.19045"
                           yFract="0.28206366"
                           z3="8.32654"
                           zFract="0.320466"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80148"
                           xFract="0.2319761"
                           y3="5.66045"
                           yFract="0.72889464"
                           z3="8.20698"
                           zFract="0.31586446"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80396"
                           xFract="0.74737439"
                           y3="1.75722"
                           yFract="0.22627675"
                           z3="8.30532"
                           zFract="0.3196493"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77216"
                           xFract="0.74327951"
                           y3="6.49254"
                           yFract="0.83604265"
                           z3="9.99828"
                           zFract="0.38480676"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03058"
                           xFract="0.51901671"
                           y3="4.04827"
                           yFract="0.52129465"
                           z3="8.32505"
                           zFract="0.32040866"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.42483"
                           xFract="0.44101445"
                           y3="0.11853"
                           yFract="0.01526308"
                           z3="8.74531"
                           zFract="0.33658333"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46141"
                           xFract="0.96080378"
                           y3="4.12993"
                           yFract="0.53180999"
                           z3="8.38378"
                           zFract="0.32266902"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23239"
                           xFract="0.0299248"
                           y3="7.7036"
                           yFract="0.99199052"
                           z3="8.5650"
                           zFract="0.32964368"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.7199"
                           xFract="0.22147107"
                           y3="2.02738"
                           yFract="0.26106518"
                           z3="11.12227"
                           zFract="0.42806609"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10476"
                           xFract="0.27102939"
                           y3="5.89641"
                           yFract="0.75927915"
                           z3="11.13788"
                           zFract="0.42866688"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84629"
                           xFract="0.49528574"
                           y3="3.62117"
                           yFract="0.4662971"
                           z3="11.02144"
                           zFract="0.42418542"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07924"
                           xFract="0.01020371"
                           y3="4.32807"
                           yFract="0.55732442"
                           z3="11.35138"
                           zFract="0.43688391"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93439"
                           xFract="0.24909089"
                           y3="3.99688"
                           yFract="0.51467717"
                           z3="11.32768"
                           zFract="0.43597177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86593"
                           xFract="0.24027531"
                           y3="3.9048"
                           yFract="0.50282006"
                           z3="6.81146"
                           zFract="0.26215467"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79892"
                           xFract="0.23164645"
                           y3="0.00327"
                           yFract="0.00042108"
                           z3="7.08767"
                           zFract="0.27278525"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74348"
                           xFract="0.73958639"
                           y3="3.54727"
                           yFract="0.45678101"
                           z3="6.89237"
                           zFract="0.26526868"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81051"
                           xFract="0.74821783"
                           y3="7.71156"
                           yFract="0.99301553"
                           z3="6.74269"
                           zFract="0.2595079"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66772"
                           xFract="0.47229133"
                           y3="2.04475"
                           yFract="0.26330191"
                           z3="9.57087"
                           zFract="0.3683569"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7232"
                           xFract="0.47943547"
                           y3="5.7213"
                           yFract="0.73673028"
                           z3="9.94399"
                           zFract="0.38271728"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67202"
                           xFract="0.98792397"
                           y3="2.30042"
                           yFract="0.29622447"
                           z3="9.71394"
                           zFract="0.37386328"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01371"
                           xFract="0.00176543"
                           y3="5.96208"
                           yFract="0.76773546"
                           z3="9.91959"
                           zFract="0.38177819"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89947"
                           xFract="0.24459425"
                           y3="1.80601"
                           yFract="0.23255943"
                           z3="5.61996"
                           zFract="0.21629706"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83924"
                           xFract="0.23683845"
                           y3="5.79973"
                           yFract="0.74682969"
                           z3="5.41492"
                           zFract="0.20840563"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99308"
                           xFract="0.77172732"
                           y3="1.84405"
                           yFract="0.23745783"
                           z3="5.52127"
                           zFract="0.21249875"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75972"
                           xFract="0.74167761"
                           y3="5.60975"
                           yFract="0.72236602"
                           z3="5.47398"
                           zFract="0.21067868"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7858"
                           xFract="0.48749646"
                           y3="3.72247"
                           yFract="0.47934147"
                           z3="5.55072"
                           zFract="0.2136322"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9450"
                           xFract="0.5079966"
                           y3="7.75732"
                           yFract="0.99890803"
                           z3="5.62184"
                           zFract="0.21636942"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6095"
                           xFract="0.97987329"
                           y3="3.8114"
                           yFract="0.49079296"
                           z3="5.52703"
                           zFract="0.21272044"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69566"
                           xFract="0.99096809"
                           y3="7.70479"
                           yFract="0.99214376"
                           z3="5.45281"
                           zFract="0.20986391"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80927"
                           xFract="0.23297922"
                           y3="2.18634"
                           yFract="0.28153442"
                           z3="8.32753"
                           zFract="0.32050411"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.79275"
                           xFract="0.23085194"
                           y3="5.6523"
                           yFract="0.72784517"
                           z3="8.2123"
                           zFract="0.31606922"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80537"
                           xFract="0.74755595"
                           y3="1.76092"
                           yFract="0.2267532"
                           z3="8.31093"
                           zFract="0.31986522"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76679"
                           xFract="0.74258801"
                           y3="6.49505"
                           yFract="0.83636586"
                           z3="9.99888"
                           zFract="0.38482985"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01538"
                           xFract="0.51705941"
                           y3="4.05177"
                           yFract="0.52174534"
                           z3="8.33095"
                           zFract="0.32063573"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.43497"
                           xFract="0.44232017"
                           y3="0.12012"
                           yFract="0.01546782"
                           z3="8.74369"
                           zFract="0.33652098"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45391"
                           xFract="0.95983801"
                           y3="4.13565"
                           yFract="0.53254655"
                           z3="8.39072"
                           zFract="0.32293612"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22525"
                           xFract="0.02900538"
                           y3="7.70527"
                           yFract="0.99220557"
                           z3="8.56011"
                           zFract="0.32945548"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.71979"
                           xFract="0.2214569"
                           y3="2.02647"
                           yFract="0.260948"
                           z3="11.12072"
                           zFract="0.42800644"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10409"
                           xFract="0.27094311"
                           y3="5.89048"
                           yFract="0.75851554"
                           z3="11.14161"
                           zFract="0.42881043"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84459"
                           xFract="0.49506683"
                           y3="3.62956"
                           yFract="0.46737748"
                           z3="11.01673"
                           zFract="0.42400414"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07983"
                           xFract="0.01027969"
                           y3="4.32357"
                           yFract="0.55674496"
                           z3="11.34809"
                           zFract="0.43675729"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93767"
                           xFract="0.24951325"
                           y3="3.99294"
                           yFract="0.51416982"
                           z3="11.32242"
                           zFract="0.43576932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86803"
                           xFract="0.24054573"
                           y3="3.9038"
                           yFract="0.50269129"
                           z3="6.81075"
                           zFract="0.26212735"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79736"
                           xFract="0.23144557"
                           y3="0.00441"
                           yFract="0.00056787"
                           z3="7.08752"
                           zFract="0.27277948"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74287"
                           xFract="0.73950784"
                           y3="3.55163"
                           yFract="0.45734245"
                           z3="6.89421"
                           zFract="0.2653395"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81327"
                           xFract="0.74857323"
                           y3="7.71277"
                           yFract="0.99317134"
                           z3="6.74618"
                           zFract="0.25964222"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66858"
                           xFract="0.47240207"
                           y3="2.04777"
                           yFract="0.2636908"
                           z3="9.57155"
                           zFract="0.36838307"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72348"
                           xFract="0.47947153"
                           y3="5.72179"
                           yFract="0.73679338"
                           z3="9.94475"
                           zFract="0.38274653"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67325"
                           xFract="0.98808236"
                           y3="2.30052"
                           yFract="0.29623735"
                           z3="9.71254"
                           zFract="0.3738094"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01439"
                           xFract="0.001853"
                           y3="5.9626"
                           yFract="0.76780242"
                           z3="9.91999"
                           zFract="0.38179358"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90247"
                           xFract="0.24498056"
                           y3="1.81234"
                           yFract="0.23337454"
                           z3="5.63324"
                           zFract="0.21680817"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84007"
                           xFract="0.23694532"
                           y3="5.79708"
                           yFract="0.74648845"
                           z3="5.41198"
                           zFract="0.20829247"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99555"
                           xFract="0.77204538"
                           y3="1.84796"
                           yFract="0.23796132"
                           z3="5.52926"
                           zFract="0.21280626"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75651"
                           xFract="0.74126426"
                           y3="5.60255"
                           yFract="0.72143887"
                           z3="5.47282"
                           zFract="0.21063404"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7939"
                           xFract="0.48853949"
                           y3="3.72251"
                           yFract="0.47934662"
                           z3="5.5510"
                           zFract="0.21364298"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94794"
                           xFract="0.50837518"
                           y3="7.7566"
                           yFract="0.99881532"
                           z3="5.62869"
                           zFract="0.21663305"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61259"
                           xFract="0.98027119"
                           y3="3.8026"
                           yFract="0.48965979"
                           z3="5.52299"
                           zFract="0.21256495"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68724"
                           xFract="0.98988385"
                           y3="7.70529"
                           yFract="0.99220814"
                           z3="5.4582"
                           zFract="0.21007136"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81183"
                           xFract="0.23330887"
                           y3="2.18234"
                           yFract="0.28101934"
                           z3="8.32798"
                           zFract="0.32052143"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.78459"
                           xFract="0.22980118"
                           y3="5.6445"
                           yFract="0.72684076"
                           z3="8.21788"
                           zFract="0.31628397"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80619"
                           xFract="0.74766154"
                           y3="1.76505"
                           yFract="0.22728502"
                           z3="8.31661"
                           zFract="0.32008383"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76083"
                           xFract="0.74182055"
                           y3="6.49775"
                           yFract="0.83671354"
                           z3="9.99961"
                           zFract="0.38485794"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00026"
                           xFract="0.51511242"
                           y3="4.05505"
                           yFract="0.52216771"
                           z3="8.33661"
                           zFract="0.32085357"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.44518"
                           xFract="0.44363491"
                           y3="0.12089"
                           yFract="0.01556697"
                           z3="8.7418"
                           zFract="0.33644824"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44601"
                           xFract="0.95882073"
                           y3="4.14144"
                           yFract="0.53329213"
                           z3="8.39733"
                           zFract="0.32319052"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21764"
                           xFract="0.02802544"
                           y3="7.70744"
                           yFract="0.992485"
                           z3="8.55513"
                           zFract="0.32926382"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.71999"
                           xFract="0.22148265"
                           y3="2.02569"
                           yFract="0.26084756"
                           z3="11.1187"
                           zFract="0.42792869"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10301"
                           xFract="0.27080404"
                           y3="5.88524"
                           yFract="0.75784079"
                           z3="11.14564"
                           zFract="0.42896554"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84306"
                           xFract="0.49486981"
                           y3="3.63842"
                           yFract="0.46851838"
                           z3="11.0121"
                           zFract="0.42382595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07998"
                           xFract="0.010299"
                           y3="4.31881"
                           yFract="0.55613201"
                           z3="11.3443"
                           zFract="0.43661142"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94091"
                           xFract="0.24993046"
                           y3="3.98877"
                           yFract="0.51363285"
                           z3="11.31731"
                           zFract="0.43557265"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87008"
                           xFract="0.2408097"
                           y3="3.90283"
                           yFract="0.50256638"
                           z3="6.81009"
                           zFract="0.26210195"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79586"
                           xFract="0.23125241"
                           y3="0.00551"
                           yFract="0.00070952"
                           z3="7.08733"
                           zFract="0.27277216"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7423"
                           xFract="0.73943444"
                           y3="3.55608"
                           yFract="0.45791548"
                           z3="6.89604"
                           zFract="0.26540993"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81605"
                           xFract="0.74893121"
                           y3="7.71391"
                           yFract="0.99331814"
                           z3="6.74981"
                           zFract="0.25978193"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66938"
                           xFract="0.47250509"
                           y3="2.05082"
                           yFract="0.26408355"
                           z3="9.57232"
                           zFract="0.36841271"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72384"
                           xFract="0.47951789"
                           y3="5.72227"
                           yFract="0.73685519"
                           z3="9.9454"
                           zFract="0.38277155"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67452"
                           xFract="0.9882459"
                           y3="2.30059"
                           yFract="0.29624636"
                           z3="9.71126"
                           zFract="0.37376013"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01515"
                           xFract="0.00195086"
                           y3="5.96301"
                           yFract="0.76785521"
                           z3="9.9204"
                           zFract="0.38180936"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90533"
                           xFract="0.24534884"
                           y3="1.8189"
                           yFract="0.23421927"
                           z3="5.64606"
                           zFract="0.21730158"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84127"
                           xFract="0.23709985"
                           y3="5.79436"
                           yFract="0.7461382"
                           z3="5.40937"
                           zFract="0.20819202"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99696"
                           xFract="0.77222694"
                           y3="1.85202"
                           yFract="0.23848412"
                           z3="5.53686"
                           zFract="0.21309877"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75307"
                           xFract="0.74082129"
                           y3="5.59554"
                           yFract="0.7205362"
                           z3="5.47191"
                           zFract="0.21059902"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80201"
                           xFract="0.48958382"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.55109"
                           zFract="0.21364644"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94992"
                           xFract="0.50863015"
                           y3="7.75585"
                           yFract="0.99871874"
                           z3="5.63485"
                           zFract="0.21687014"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61644"
                           xFract="0.98076695"
                           y3="3.79386"
                           yFract="0.48853434"
                           z3="5.51897"
                           zFract="0.21241023"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67936"
                           xFract="0.98886914"
                           y3="7.7056"
                           yFract="0.99224806"
                           z3="5.46363"
                           zFract="0.21028034"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81438"
                           xFract="0.23363723"
                           y3="2.17845"
                           yFract="0.28051843"
                           z3="8.32789"
                           zFract="0.32051796"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7770"
                           xFract="0.22882382"
                           y3="5.63711"
                           yFract="0.72588916"
                           z3="8.2237"
                           zFract="0.31650797"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80643"
                           xFract="0.74769245"
                           y3="1.76964"
                           yFract="0.22787607"
                           z3="8.32234"
                           zFract="0.32030436"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75434"
                           xFract="0.74098483"
                           y3="6.50061"
                           yFract="0.83708182"
                           z3="10.00046"
                           zFract="0.38489066"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98528"
                           xFract="0.51318345"
                           y3="4.0581"
                           yFract="0.52256046"
                           z3="8.34194"
                           zFract="0.32105871"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.45542"
                           xFract="0.44495351"
                           y3="0.12084"
                           yFract="0.01556053"
                           z3="8.73958"
                           zFract="0.3363628"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43767"
                           xFract="0.95774679"
                           y3="4.14725"
                           yFract="0.53404028"
                           z3="8.40358"
                           zFract="0.32343107"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20963"
                           xFract="0.026994"
                           y3="7.71007"
                           yFract="0.99282366"
                           z3="8.55007"
                           zFract="0.32906907"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72054"
                           xFract="0.22155348"
                           y3="2.02505"
                           yFract="0.26076515"
                           z3="11.11623"
                           zFract="0.42783363"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.10152"
                           xFract="0.27061217"
                           y3="5.8807"
                           yFract="0.75725617"
                           z3="11.14995"
                           zFract="0.42913142"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84174"
                           xFract="0.49469984"
                           y3="3.64772"
                           yFract="0.46971593"
                           z3="11.00758"
                           zFract="0.42365198"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0797"
                           xFract="0.01026295"
                           y3="4.31377"
                           yFract="0.55548302"
                           z3="11.34005"
                           zFract="0.43644785"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9441"
                           xFract="0.25034124"
                           y3="3.98437"
                           yFract="0.51306626"
                           z3="11.31234"
                           zFract="0.43538137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8721"
                           xFract="0.24106982"
                           y3="3.90189"
                           yFract="0.50244534"
                           z3="6.80947"
                           zFract="0.26207808"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.7944"
                           xFract="0.23106441"
                           y3="0.00657"
                           yFract="0.00084602"
                           z3="7.08709"
                           zFract="0.27276293"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74176"
                           xFract="0.73936491"
                           y3="3.56065"
                           yFract="0.45850395"
                           z3="6.89786"
                           zFract="0.26547998"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81886"
                           xFract="0.74929305"
                           y3="7.71497"
                           yFract="0.99345463"
                           z3="6.75359"
                           zFract="0.25992741"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67013"
                           xFract="0.47260166"
                           y3="2.0539"
                           yFract="0.26448016"
                           z3="9.57319"
                           zFract="0.36844619"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72428"
                           xFract="0.47957454"
                           y3="5.72273"
                           yFract="0.73691442"
                           z3="9.94592"
                           zFract="0.38279156"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67583"
                           xFract="0.98841459"
                           y3="2.30063"
                           yFract="0.29625151"
                           z3="9.71008"
                           zFract="0.37371472"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0160"
                           xFract="0.00206032"
                           y3="5.96334"
                           yFract="0.76789771"
                           z3="9.9208"
                           zFract="0.38182476"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90803"
                           xFract="0.24569652"
                           y3="1.82564"
                           yFract="0.23508718"
                           z3="5.65839"
                           zFract="0.21777613"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84282"
                           xFract="0.23729944"
                           y3="5.79157"
                           yFract="0.74577893"
                           z3="5.40707"
                           zFract="0.2081035"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99734"
                           xFract="0.77227588"
                           y3="1.85623"
                           yFract="0.23902624"
                           z3="5.54406"
                           zFract="0.21337587"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74946"
                           xFract="0.74035643"
                           y3="5.58876"
                           yFract="0.71966314"
                           z3="5.47124"
                           zFract="0.21057323"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81009"
                           xFract="0.49062428"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.55097"
                           zFract="0.21364182"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95092"
                           xFract="0.50875892"
                           y3="7.75507"
                           yFract="0.9986183"
                           z3="5.64028"
                           zFract="0.21707912"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62103"
                           xFract="0.98135801"
                           y3="3.7852"
                           yFract="0.4874192"
                           z3="5.51497"
                           zFract="0.21225628"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67205"
                           xFract="0.98792784"
                           y3="7.70572"
                           yFract="0.99226351"
                           z3="5.46902"
                           zFract="0.21048779"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81688"
                           xFract="0.23395915"
                           y3="2.17469"
                           yFract="0.28003425"
                           z3="8.32726"
                           zFract="0.32049372"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76994"
                           xFract="0.2279147"
                           y3="5.63015"
                           yFract="0.72499292"
                           z3="8.22975"
                           zFract="0.31674082"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80608"
                           xFract="0.74764738"
                           y3="1.77466"
                           yFract="0.2285225"
                           z3="8.32808"
                           zFract="0.32052527"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74741"
                           xFract="0.74009246"
                           y3="6.50363"
                           yFract="0.8374707"
                           z3="10.00144"
                           zFract="0.38492838"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97047"
                           xFract="0.51127637"
                           y3="4.06088"
                           yFract="0.52291844"
                           z3="8.34689"
                           zFract="0.32124922"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.46566"
                           xFract="0.44627212"
                           y3="0.11996"
                           yFract="0.01544722"
                           z3="8.73703"
                           zFract="0.33626465"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.42888"
                           xFract="0.9566149"
                           y3="4.15307"
                           yFract="0.53478972"
                           z3="8.40944"
                           zFract="0.3236566"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20126"
                           xFract="0.0259162"
                           y3="7.71316"
                           yFract="0.99322156"
                           z3="8.54493"
                           zFract="0.32887124"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72145"
                           xFract="0.22167066"
                           y3="2.0245"
                           yFract="0.26069433"
                           z3="11.11332"
                           zFract="0.42772163"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09961"
                           xFract="0.27036622"
                           y3="5.87689"
                           yFract="0.75676556"
                           z3="11.15453"
                           zFract="0.42930769"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84065"
                           xFract="0.49455948"
                           y3="3.65739"
                           yFract="0.47096114"
                           z3="11.00318"
                           zFract="0.42348264"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0790"
                           xFract="0.01017281"
                           y3="4.30848"
                           yFract="0.55480182"
                           z3="11.3353"
                           zFract="0.43626504"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94721"
                           xFract="0.25074171"
                           y3="3.97975"
                           yFract="0.51247135"
                           z3="11.30753"
                           zFract="0.43519625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87408"
                           xFract="0.24132478"
                           y3="3.90098"
                           yFract="0.50232816"
                           z3="6.8089"
                           zFract="0.26205615"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79301"
                           xFract="0.23088542"
                           y3="0.00759"
                           yFract="0.00097736"
                           z3="7.08682"
                           zFract="0.27275253"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74126"
                           xFract="0.73930052"
                           y3="3.56532"
                           yFract="0.45910531"
                           z3="6.89969"
                           zFract="0.26555041"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82168"
                           xFract="0.74965618"
                           y3="7.71596"
                           yFract="0.99358212"
                           z3="6.75753"
                           zFract="0.26007905"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67081"
                           xFract="0.47268923"
                           y3="2.0570"
                           yFract="0.26487934"
                           z3="9.57414"
                           zFract="0.36848275"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72478"
                           xFract="0.47963893"
                           y3="5.72318"
                           yFract="0.73697237"
                           z3="9.94634"
                           zFract="0.38280773"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67719"
                           xFract="0.98858971"
                           y3="2.30064"
                           yFract="0.2962528"
                           z3="9.7090"
                           zFract="0.37367315"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01693"
                           xFract="0.00218007"
                           y3="5.96357"
                           yFract="0.76792732"
                           z3="9.92121"
                           zFract="0.38184054"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91059"
                           xFract="0.24602617"
                           y3="1.83253"
                           yFract="0.2359744"
                           z3="5.67018"
                           zFract="0.21822989"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84472"
                           xFract="0.2375441"
                           y3="5.78874"
                           yFract="0.74541451"
                           z3="5.4051"
                           zFract="0.20802768"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99669"
                           xFract="0.77219218"
                           y3="1.86053"
                           yFract="0.23957995"
                           z3="5.55081"
                           zFract="0.21363566"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7457"
                           xFract="0.73987226"
                           y3="5.58223"
                           yFract="0.71882227"
                           z3="5.47081"
                           zFract="0.21055668"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8181"
                           xFract="0.49165572"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.55063"
                           zFract="0.21362874"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95092"
                           xFract="0.50875892"
                           y3="7.75426"
                           yFract="0.998514"
                           z3="5.64494"
                           zFract="0.21725847"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62634"
                           xFract="0.98204177"
                           y3="3.77667"
                           yFract="0.48632079"
                           z3="5.51102"
                           zFract="0.21210425"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66537"
                           xFract="0.98706766"
                           y3="7.70566"
                           yFract="0.99225579"
                           z3="5.47431"
                           zFract="0.21069139"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81932"
                           xFract="0.23427335"
                           y3="2.17106"
                           yFract="0.27956682"
                           z3="8.32612"
                           zFract="0.32044984"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76339"
                           xFract="0.22707126"
                           y3="5.62368"
                           yFract="0.72415978"
                           z3="8.23599"
                           zFract="0.31698098"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80514"
                           xFract="0.74752633"
                           y3="1.78013"
                           yFract="0.22922687"
                           z3="8.33382"
                           zFract="0.32074619"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74015"
                           xFract="0.73915759"
                           y3="6.50682"
                           yFract="0.83788148"
                           z3="10.00256"
                           zFract="0.38497148"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95589"
                           xFract="0.5093989"
                           y3="4.06338"
                           yFract="0.52324036"
                           z3="8.35139"
                           zFract="0.32142241"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.47586"
                           xFract="0.44758557"
                           y3="0.11828"
                           yFract="0.01523088"
                           z3="8.73413"
                           zFract="0.33615304"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.41966"
                           xFract="0.95542764"
                           y3="4.15891"
                           yFract="0.53554173"
                           z3="8.41488"
                           zFract="0.32386597"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19255"
                           xFract="0.02479461"
                           y3="7.71666"
                           yFract="0.99367226"
                           z3="8.5397"
                           zFract="0.32866996"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72273"
                           xFract="0.22183548"
                           y3="2.02405"
                           yFract="0.26063638"
                           z3="11.10998"
                           zFract="0.42759308"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09729"
                           xFract="0.27006748"
                           y3="5.87378"
                           yFract="0.75636509"
                           z3="11.15936"
                           zFract="0.42949358"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83985"
                           xFract="0.49445646"
                           y3="3.66739"
                           yFract="0.47224883"
                           z3="10.99895"
                           zFract="0.42331984"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0779"
                           xFract="0.01003116"
                           y3="4.30294"
                           yFract="0.55408844"
                           z3="11.33007"
                           zFract="0.43606375"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95025"
                           xFract="0.25113317"
                           y3="3.97492"
                           yFract="0.51184939"
                           z3="11.30286"
                           zFract="0.43501651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87602"
                           xFract="0.2415746"
                           y3="3.90009"
                           yFract="0.50221355"
                           z3="6.80839"
                           zFract="0.26203652"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79166"
                           xFract="0.23071158"
                           y3="0.00857"
                           yFract="0.00110356"
                           z3="7.08652"
                           zFract="0.27274099"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74079"
                           xFract="0.73924"
                           y3="3.57009"
                           yFract="0.45971954"
                           z3="6.90151"
                           zFract="0.26562045"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82452"
                           xFract="0.75002189"
                           y3="7.71689"
                           yFract="0.99370187"
                           z3="6.76163"
                           zFract="0.26023685"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67144"
                           xFract="0.47277035"
                           y3="2.06013"
                           yFract="0.26528239"
                           z3="9.57519"
                           zFract="0.36852317"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72535"
                           xFract="0.47971233"
                           y3="5.72363"
                           yFract="0.73703031"
                           z3="9.94663"
                           zFract="0.38281889"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.67859"
                           xFract="0.98876999"
                           y3="2.30064"
                           yFract="0.2962528"
                           z3="9.70802"
                           zFract="0.37363543"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01794"
                           xFract="0.00231013"
                           y3="5.96371"
                           yFract="0.76794535"
                           z3="9.92163"
                           zFract="0.3818567"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9130"
                           xFract="0.2463365"
                           y3="1.83953"
                           yFract="0.23687579"
                           z3="5.68136"
                           zFract="0.21866018"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84693"
                           xFract="0.23782868"
                           y3="5.78586"
                           yFract="0.74504365"
                           z3="5.40345"
                           zFract="0.20796418"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99504"
                           xFract="0.77197971"
                           y3="1.86492"
                           yFract="0.24014525"
                           z3="5.55711"
                           zFract="0.21387813"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74183"
                           xFract="0.73937392"
                           y3="5.57599"
                           yFract="0.71801875"
                           z3="5.47062"
                           zFract="0.21054937"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8260"
                           xFract="0.492673"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.55005"
                           zFract="0.21360641"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94993"
                           xFract="0.50863144"
                           y3="7.75344"
                           yFract="0.99840841"
                           z3="5.64884"
                           zFract="0.21740857"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63236"
                           xFract="0.98281697"
                           y3="3.7683"
                           yFract="0.48524299"
                           z3="5.50713"
                           zFract="0.21195454"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65936"
                           xFract="0.98629375"
                           y3="7.70542"
                           yFract="0.99222488"
                           z3="5.47947"
                           zFract="0.21088998"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82167"
                           xFract="0.23457596"
                           y3="2.16757"
                           yFract="0.27911741"
                           z3="8.32447"
                           zFract="0.32038634"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75734"
                           xFract="0.2262922"
                           y3="5.61772"
                           yFract="0.72339231"
                           z3="8.24242"
                           zFract="0.31722845"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80358"
                           xFract="0.74732545"
                           y3="1.78605"
                           yFract="0.22998918"
                           z3="8.33952"
                           zFract="0.32096557"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73263"
                           xFract="0.73818924"
                           y3="6.51016"
                           yFract="0.83831157"
                           z3="10.0038"
                           zFract="0.38501921"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94157"
                           xFract="0.50755492"
                           y3="4.06556"
                           yFract="0.52352108"
                           z3="8.3554"
                           zFract="0.32157675"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.4860"
                           xFract="0.44889129"
                           y3="0.11585"
                           yFract="0.01491797"
                           z3="8.73088"
                           zFract="0.33602796"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.41001"
                           xFract="0.95418502"
                           y3="4.16475"
                           yFract="0.53629375"
                           z3="8.41989"
                           zFract="0.32405879"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18356"
                           xFract="0.02363697"
                           y3="7.72054"
                           yFract="0.99417188"
                           z3="8.53439"
                           zFract="0.32846559"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72441"
                           xFract="0.22205182"
                           y3="2.02367"
                           yFract="0.26058745"
                           z3="11.10621"
                           zFract="0.42744798"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09456"
                           xFract="0.26971593"
                           y3="5.87139"
                           yFract="0.75605733"
                           z3="11.1644"
                           zFract="0.42968756"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83937"
                           xFract="0.49439465"
                           y3="3.67767"
                           yFract="0.47357259"
                           z3="10.99491"
                           zFract="0.42316435"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0764"
                           xFract="0.00983801"
                           y3="4.29716"
                           yFract="0.55334415"
                           z3="11.32434"
                           zFract="0.43584322"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95319"
                           xFract="0.25151176"
                           y3="3.96989"
                           yFract="0.51120168"
                           z3="11.29834"
                           zFract="0.43484255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87794"
                           xFract="0.24182183"
                           y3="3.89923"
                           yFract="0.50210281"
                           z3="6.80793"
                           zFract="0.26201881"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79038"
                           xFract="0.23054676"
                           y3="0.00952"
                           yFract="0.00122589"
                           z3="7.08621"
                           zFract="0.27272906"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74035"
                           xFract="0.73918334"
                           y3="3.57497"
                           yFract="0.46034794"
                           z3="6.90334"
                           zFract="0.26569089"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82736"
                           xFract="0.7503876"
                           y3="7.71776"
                           yFract="0.9938139"
                           z3="6.76589"
                           zFract="0.26040081"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67201"
                           xFract="0.47284375"
                           y3="2.06327"
                           yFract="0.26568673"
                           z3="9.57632"
                           zFract="0.36856666"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72597"
                           xFract="0.47979217"
                           y3="5.72408"
                           yFract="0.73708826"
                           z3="9.94683"
                           zFract="0.38282658"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68003"
                           xFract="0.98895542"
                           y3="2.30061"
                           yFract="0.29624894"
                           z3="9.70715"
                           zFract="0.37360195"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.01901"
                           xFract="0.00244791"
                           y3="5.96376"
                           yFract="0.76795179"
                           z3="9.92206"
                           zFract="0.38187325"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91526"
                           xFract="0.24662752"
                           y3="1.84659"
                           yFract="0.2377849"
                           z3="5.6919"
                           zFract="0.21906584"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84944"
                           xFract="0.2381519"
                           y3="5.78295"
                           yFract="0.74466893"
                           z3="5.4021"
                           zFract="0.20791222"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.99241"
                           xFract="0.77164104"
                           y3="1.86937"
                           yFract="0.24071828"
                           z3="5.56292"
                           zFract="0.21410175"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73788"
                           xFract="0.73886528"
                           y3="5.57007"
                           yFract="0.71725643"
                           z3="5.47067"
                           zFract="0.21055129"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83375"
                           xFract="0.49367097"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.54923"
                           zFract="0.21357485"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94795"
                           xFract="0.50837647"
                           y3="7.75259"
                           yFract="0.99829895"
                           z3="5.65196"
                           zFract="0.21752865"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63907"
                           xFract="0.98368101"
                           y3="3.76015"
                           yFract="0.48419352"
                           z3="5.50331"
                           zFract="0.21180752"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65404"
                           xFract="0.98560869"
                           y3="7.70501"
                           yFract="0.99217209"
                           z3="5.48445"
                           zFract="0.21108165"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82394"
                           xFract="0.23486827"
                           y3="2.16421"
                           yFract="0.27868475"
                           z3="8.32233"
                           zFract="0.32030397"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75177"
                           xFract="0.22557496"
                           y3="5.6123"
                           yFract="0.72269438"
                           z3="8.24903"
                           zFract="0.31748285"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80141"
                           xFract="0.74704602"
                           y3="1.79241"
                           yFract="0.23080816"
                           z3="8.34519"
                           zFract="0.32118379"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.72496"
                           xFract="0.73720158"
                           y3="6.51365"
                           yFract="0.83876098"
                           z3="10.00515"
                           zFract="0.38507116"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92756"
                           xFract="0.50575086"
                           y3="4.06742"
                           yFract="0.52376059"
                           z3="8.35889"
                           zFract="0.32171107"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.49603"
                           xFract="0.45018285"
                           y3="0.11272"
                           yFract="0.01451492"
                           z3="8.72728"
                           zFract="0.3358894"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.39993"
                           xFract="0.95288702"
                           y3="4.17059"
                           yFract="0.53704576"
                           z3="8.42446"
                           zFract="0.32423468"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17429"
                           xFract="0.02244328"
                           y3="7.72479"
                           yFract="0.99471915"
                           z3="8.52898"
                           zFract="0.32825737"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72651"
                           xFract="0.22232223"
                           y3="2.02335"
                           yFract="0.26054624"
                           z3="11.10201"
                           zFract="0.42728634"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09143"
                           xFract="0.26931288"
                           y3="5.86968"
                           yFract="0.75583713"
                           z3="11.16964"
                           zFract="0.42988923"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83925"
                           xFract="0.4943792"
                           y3="3.68816"
                           yFract="0.47492338"
                           z3="10.99106"
                           zFract="0.42301617"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07452"
                           xFract="0.00959592"
                           y3="4.29114"
                           yFract="0.55256896"
                           z3="11.31812"
                           zFract="0.43560383"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95604"
                           xFract="0.25187875"
                           y3="3.96467"
                           yFract="0.5105295"
                           z3="11.29396"
                           zFract="0.43467397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87983"
                           xFract="0.24206521"
                           y3="3.8984"
                           yFract="0.50199593"
                           z3="6.80753"
                           zFract="0.26200342"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78915"
                           xFract="0.23038837"
                           y3="0.01043"
                           yFract="0.00134307"
                           z3="7.08587"
                           zFract="0.27271597"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73994"
                           xFract="0.73913055"
                           y3="3.57996"
                           yFract="0.4609905"
                           z3="6.90518"
                           zFract="0.2657617"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83019"
                           xFract="0.75075202"
                           y3="7.71856"
                           yFract="0.99391692"
                           z3="6.77032"
                           zFract="0.26057131"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67252"
                           xFract="0.47290942"
                           y3="2.06643"
                           yFract="0.26609364"
                           z3="9.57754"
                           zFract="0.36861361"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72665"
                           xFract="0.47987973"
                           y3="5.72454"
                           yFract="0.73714749"
                           z3="9.94691"
                           zFract="0.38282966"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68152"
                           xFract="0.98914729"
                           y3="2.30055"
                           yFract="0.29624121"
                           z3="9.70637"
                           zFract="0.37357193"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02014"
                           xFract="0.00259342"
                           y3="5.96372"
                           yFract="0.76794664"
                           z3="9.9225"
                           zFract="0.38189019"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91734"
                           xFract="0.24689536"
                           y3="1.85367"
                           yFract="0.23869659"
                           z3="5.70172"
                           zFract="0.21944378"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85222"
                           xFract="0.23850988"
                           y3="5.78003"
                           yFract="0.74429293"
                           z3="5.40108"
                           zFract="0.20787296"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98881"
                           xFract="0.77117747"
                           y3="1.87385"
                           yFract="0.24129517"
                           z3="5.56822"
                           zFract="0.21430573"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73389"
                           xFract="0.73835149"
                           y3="5.56448"
                           yFract="0.71653661"
                           z3="5.47098"
                           zFract="0.21056322"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84131"
                           xFract="0.49464447"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.54816"
                           zFract="0.21353367"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9450"
                           xFract="0.5079966"
                           y3="7.75174"
                           yFract="0.9981895"
                           z3="5.65428"
                           zFract="0.21761794"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.64645"
                           xFract="0.98463133"
                           y3="3.75225"
                           yFract="0.48317623"
                           z3="5.49956"
                           zFract="0.21166319"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64947"
                           xFract="0.98502022"
                           y3="7.70441"
                           yFract="0.99209483"
                           z3="5.48923"
                           zFract="0.21126562"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82611"
                           xFract="0.2351477"
                           y3="2.16099"
                           yFract="0.27827011"
                           z3="8.31973"
                           zFract="0.32020391"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74665"
                           xFract="0.22491566"
                           y3="5.60744"
                           yFract="0.72206856"
                           z3="8.25581"
                           zFract="0.3177438"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79861"
                           xFract="0.74668547"
                           y3="1.79919"
                           yFract="0.23168122"
                           z3="8.35079"
                           zFract="0.32139932"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.71722"
                           xFract="0.7362049"
                           y3="6.51726"
                           yFract="0.83922584"
                           z3="10.00665"
                           zFract="0.38512889"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91388"
                           xFract="0.50398929"
                           y3="4.06892"
                           yFract="0.52395375"
                           z3="8.36182"
                           zFract="0.32182384"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.50591"
                           xFract="0.4514551"
                           y3="0.10891"
                           yFract="0.01402431"
                           z3="8.72332"
                           zFract="0.33573699"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.38943"
                           xFract="0.95153494"
                           y3="4.17643"
                           yFract="0.53779778"
                           z3="8.42857"
                           zFract="0.32439286"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16476"
                           xFract="0.0212161"
                           y3="7.72934"
                           yFract="0.99530506"
                           z3="8.52349"
                           zFract="0.32804608"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.72905"
                           xFract="0.22264931"
                           y3="2.02306"
                           yFract="0.2605089"
                           z3="11.09739"
                           zFract="0.42710853"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.08791"
                           xFract="0.26885962"
                           y3="5.86865"
                           yFract="0.7557045"
                           z3="11.17505"
                           zFract="0.43009745"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8395"
                           xFract="0.49441139"
                           y3="3.69883"
                           yFract="0.47629736"
                           z3="10.98745"
                           zFract="0.42287723"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07228"
                           xFract="0.00930748"
                           y3="4.28485"
                           yFract="0.55175899"
                           z3="11.31141"
                           zFract="0.43534558"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95877"
                           xFract="0.25223029"
                           y3="3.95928"
                           yFract="0.50983543"
                           z3="11.28974"
                           zFract="0.43451156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8817"
                           xFract="0.24230601"
                           y3="3.89759"
                           yFract="0.50189163"
                           z3="6.80718"
                           zFract="0.26198995"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78799"
                           xFract="0.230239"
                           y3="0.0113"
                           yFract="0.0014551"
                           z3="7.08553"
                           zFract="0.27270289"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73956"
                           xFract="0.73908161"
                           y3="3.58505"
                           yFract="0.46164593"
                           z3="6.90703"
                           zFract="0.2658329"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83302"
                           xFract="0.75111643"
                           y3="7.71931"
                           yFract="0.9940135"
                           z3="6.77492"
                           zFract="0.26074835"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67298"
                           xFract="0.47296866"
                           y3="2.0696"
                           yFract="0.26650184"
                           z3="9.57883"
                           zFract="0.36866326"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72737"
                           xFract="0.47997244"
                           y3="5.72501"
                           yFract="0.73720801"
                           z3="9.9469"
                           zFract="0.38282928"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68305"
                           xFract="0.9893443"
                           y3="2.30048"
                           yFract="0.2962322"
                           z3="9.7057"
                           zFract="0.37354614"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02133"
                           xFract="0.00274666"
                           y3="5.9636"
                           yFract="0.76793119"
                           z3="9.92295"
                           zFract="0.38190751"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91927"
                           xFract="0.24714389"
                           y3="1.86072"
                           yFract="0.23960442"
                           z3="5.71079"
                           zFract="0.21979286"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85525"
                           xFract="0.23890005"
                           y3="5.77711"
                           yFract="0.74391692"
                           z3="5.40039"
                           zFract="0.2078464"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98428"
                           xFract="0.77059414"
                           y3="1.87835"
                           yFract="0.24187463"
                           z3="5.57297"
                           zFract="0.21448854"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7299"
                           xFract="0.7378377"
                           y3="5.55925"
                           yFract="0.71586314"
                           z3="5.47153"
                           zFract="0.21058439"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84861"
                           xFract="0.49558449"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.54682"
                           zFract="0.2134821"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94111"
                           xFract="0.50749569"
                           y3="7.75087"
                           yFract="0.99807747"
                           z3="5.6558"
                           zFract="0.21767645"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65447"
                           xFract="0.98566407"
                           y3="3.74464"
                           yFract="0.4821963"
                           z3="5.4959"
                           zFract="0.21152233"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64568"
                           xFract="0.98453218"
                           y3="7.70363"
                           yFract="0.99199439"
                           z3="5.49376"
                           zFract="0.21143996"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82816"
                           xFract="0.23541168"
                           y3="2.15791"
                           yFract="0.2778735"
                           z3="8.31669"
                           zFract="0.3200869"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74197"
                           xFract="0.22431301"
                           y3="5.6032"
                           yFract="0.72152257"
                           z3="8.26271"
                           zFract="0.31800936"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79517"
                           xFract="0.7462425"
                           y3="1.80638"
                           yFract="0.23260707"
                           z3="8.35632"
                           zFract="0.32161216"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70954"
                           xFract="0.73521595"
                           y3="6.52099"
                           yFract="0.83970615"
                           z3="10.00826"
                           zFract="0.38519086"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90057"
                           xFract="0.50227536"
                           y3="4.07005"
                           yFract="0.52409926"
                           z3="8.36415"
                           zFract="0.32191351"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5156"
                           xFract="0.45270288"
                           y3="0.10446"
                           yFract="0.01345129"
                           z3="8.7190"
                           zFract="0.33557073"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.37853"
                           xFract="0.95013135"
                           y3="4.18224"
                           yFract="0.53854593"
                           z3="8.43221"
                           zFract="0.32453296"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15503"
                           xFract="0.01996317"
                           y3="7.73416"
                           yFract="0.99592573"
                           z3="8.51791"
                           zFract="0.32783132"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73204"
                           xFract="0.22303433"
                           y3="2.02278"
                           yFract="0.26047284"
                           z3="11.09238"
                           zFract="0.42691571"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0840"
                           xFract="0.26835613"
                           y3="5.86827"
                           yFract="0.75565557"
                           z3="11.18061"
                           zFract="0.43031144"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84015"
                           xFract="0.49449509"
                           y3="3.70963"
                           yFract="0.47768807"
                           z3="10.98408"
                           zFract="0.42274753"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06968"
                           xFract="0.00897268"
                           y3="4.27832"
                           yFract="0.55091813"
                           z3="11.30421"
                           zFract="0.43506847"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96138"
                           xFract="0.25256638"
                           y3="3.95373"
                           yFract="0.50912076"
                           z3="11.28567"
                           zFract="0.43435491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88354"
                           xFract="0.24254294"
                           y3="3.89682"
                           yFract="0.50179247"
                           z3="6.8069"
                           zFract="0.26197917"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.7869"
                           xFract="0.23009864"
                           y3="0.01213"
                           yFract="0.00156198"
                           z3="7.08518"
                           zFract="0.27268942"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73921"
                           xFract="0.73903654"
                           y3="3.59024"
                           yFract="0.46231425"
                           z3="6.90888"
                           zFract="0.26590411"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83583"
                           xFract="0.75147828"
                           y3="7.7200"
                           yFract="0.99410235"
                           z3="6.7797"
                           zFract="0.26093232"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67338"
                           xFract="0.47302017"
                           y3="2.07277"
                           yFract="0.26691004"
                           z3="9.58021"
                           zFract="0.36871637"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72812"
                           xFract="0.48006902"
                           y3="5.7255"
                           yFract="0.73727111"
                           z3="9.94678"
                           zFract="0.38282466"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68461"
                           xFract="0.98954519"
                           y3="2.30039"
                           yFract="0.29622061"
                           z3="9.70512"
                           zFract="0.37352382"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02257"
                           xFract="0.00290633"
                           y3="5.9634"
                           yFract="0.76790543"
                           z3="9.92342"
                           zFract="0.3819256"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92105"
                           xFract="0.2473731"
                           y3="1.8677"
                           yFract="0.24050323"
                           z3="5.71906"
                           zFract="0.22011115"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8585"
                           xFract="0.23931855"
                           y3="5.77419"
                           yFract="0.74354091"
                           z3="5.4000"
                           zFract="0.20783139"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97885"
                           xFract="0.76989492"
                           y3="1.88284"
                           yFract="0.24245281"
                           z3="5.57715"
                           zFract="0.21464942"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72596"
                           xFract="0.73733035"
                           y3="5.55439"
                           yFract="0.71523732"
                           z3="5.47234"
                           zFract="0.21061557"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85563"
                           xFract="0.49648845"
                           y3="3.72252"
                           yFract="0.47934791"
                           z3="5.54521"
                           zFract="0.21342014"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9363"
                           xFract="0.5068763"
                           y3="7.74998"
                           yFract="0.99796286"
                           z3="5.65654"
                           zFract="0.21770493"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66311"
                           xFract="0.98677664"
                           y3="3.73734"
                           yFract="0.48125628"
                           z3="5.49234"
                           zFract="0.21138531"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64271"
                           xFract="0.98414973"
                           y3="7.70266"
                           yFract="0.99186948"
                           z3="5.49801"
                           zFract="0.21160353"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83008"
                           xFract="0.23565891"
                           y3="2.15496"
                           yFract="0.27749363"
                           z3="8.31327"
                           zFract="0.31995528"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73768"
                           xFract="0.22376059"
                           y3="5.59961"
                           yFract="0.72106029"
                           z3="8.26972"
                           zFract="0.31827916"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7911"
                           xFract="0.74571841"
                           y3="1.81399"
                           yFract="0.23358701"
                           z3="8.36177"
                           zFract="0.32182191"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70199"
                           xFract="0.73424374"
                           y3="6.52484"
                           yFract="0.84020191"
                           z3="10.0100"
                           zFract="0.38525783"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8877"
                           xFract="0.50061809"
                           y3="4.07079"
                           yFract="0.52419455"
                           z3="8.36584"
                           zFract="0.32197855"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.52507"
                           xFract="0.45392233"
                           y3="0.09942"
                           yFract="0.01280229"
                           z3="8.71431"
                           zFract="0.33539022"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.36725"
                           xFract="0.94867882"
                           y3="4.18802"
                           yFract="0.53929022"
                           z3="8.43537"
                           zFract="0.32465458"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1451"
                           xFract="0.01868449"
                           y3="7.73922"
                           yFract="0.9965773"
                           z3="8.51221"
                           zFract="0.32761194"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73548"
                           xFract="0.2234773"
                           y3="2.02249"
                           yFract="0.2604355"
                           z3="11.08699"
                           zFract="0.42670826"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07974"
                           xFract="0.26780757"
                           y3="5.8685"
                           yFract="0.75568518"
                           z3="11.18626"
                           zFract="0.43052889"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84122"
                           xFract="0.49463288"
                           y3="3.72051"
                           yFract="0.47908908"
                           z3="10.98099"
                           zFract="0.42262861"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06676"
                           xFract="0.00859667"
                           y3="4.27154"
                           yFract="0.55004507"
                           z3="11.29651"
                           zFract="0.43477212"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96385"
                           xFract="0.25288444"
                           y3="3.94804"
                           yFract="0.50838806"
                           z3="11.28176"
                           zFract="0.43420443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88537"
                           xFract="0.24277859"
                           y3="3.89607"
                           yFract="0.5016959"
                           z3="6.80667"
                           zFract="0.26197032"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78587"
                           xFract="0.229966"
                           y3="0.01293"
                           yFract="0.00166499"
                           z3="7.08483"
                           zFract="0.27267594"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73888"
                           xFract="0.73899405"
                           y3="3.59553"
                           yFract="0.46299544"
                           z3="6.91075"
                           zFract="0.26597608"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83861"
                           xFract="0.75183626"
                           y3="7.72064"
                           yFract="0.99418476"
                           z3="6.78465"
                           zFract="0.26112283"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67372"
                           xFract="0.47306395"
                           y3="2.07594"
                           yFract="0.26731824"
                           z3="9.58165"
                           zFract="0.36877179"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7289"
                           xFract="0.48016946"
                           y3="5.72601"
                           yFract="0.73733678"
                           z3="9.94658"
                           zFract="0.38281696"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68621"
                           xFract="0.98975122"
                           y3="2.30028"
                           yFract="0.29620644"
                           z3="9.70463"
                           zFract="0.37350496"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02387"
                           xFract="0.00307373"
                           y3="5.96311"
                           yFract="0.76786809"
                           z3="9.92391"
                           zFract="0.38194446"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92267"
                           xFract="0.2475817"
                           y3="1.87455"
                           yFract="0.2413853"
                           z3="5.72649"
                           zFract="0.22039711"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86195"
                           xFract="0.23976281"
                           y3="5.77128"
                           yFract="0.74316619"
                           z3="5.39993"
                           zFract="0.2078287"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97257"
                           xFract="0.76908625"
                           y3="1.88729"
                           yFract="0.24302583"
                           z3="5.58075"
                           zFract="0.21478797"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7221"
                           xFract="0.73683329"
                           y3="5.54991"
                           yFract="0.71466043"
                           z3="5.47339"
                           zFract="0.21065598"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8623"
                           xFract="0.49734734"
                           y3="3.7225"
                           yFract="0.47934533"
                           z3="5.54334"
                           zFract="0.21334816"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93062"
                           xFract="0.50614489"
                           y3="7.7491"
                           yFract="0.99784955"
                           z3="5.6565"
                           zFract="0.21770339"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6723"
                           xFract="0.98796003"
                           y3="3.7304"
                           yFract="0.48036262"
                           z3="5.48889"
                           zFract="0.21125253"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6406"
                           xFract="0.98387803"
                           y3="7.7015"
                           yFract="0.99172011"
                           z3="5.50195"
                           zFract="0.21175517"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83187"
                           xFract="0.23588941"
                           y3="2.15213"
                           yFract="0.27712921"
                           z3="8.30947"
                           zFract="0.31980903"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73378"
                           xFract="0.22325839"
                           y3="5.59669"
                           yFract="0.72068428"
                           z3="8.27681"
                           zFract="0.31855203"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78641"
                           xFract="0.74511448"
                           y3="1.82202"
                           yFract="0.23462103"
                           z3="8.36713"
                           zFract="0.3220282"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.69469"
                           xFract="0.73330372"
                           y3="6.52877"
                           yFract="0.84070798"
                           z3="10.01189"
                           zFract="0.38533057"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87527"
                           xFract="0.49901749"
                           y3="4.07112"
                           yFract="0.52423704"
                           z3="8.36686"
                           zFract="0.32201781"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.53428"
                           xFract="0.4551083"
                           y3="0.09386"
                           yFract="0.01208633"
                           z3="8.70924"
                           zFract="0.33519509"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.35559"
                           xFract="0.94717737"
                           y3="4.1938"
                           yFract="0.54003451"
                           z3="8.43805"
                           zFract="0.32475772"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1350"
                           xFract="0.01738391"
                           y3="7.74449"
                           yFract="0.99725592"
                           z3="8.50642"
                           zFract="0.3273891"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.73939"
                           xFract="0.22398079"
                           y3="2.02218"
                           yFract="0.26039558"
                           z3="11.08123"
                           zFract="0.42648657"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07514"
                           xFract="0.26721523"
                           y3="5.86931"
                           yFract="0.75578949"
                           z3="11.19198"
                           zFract="0.43074904"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84272"
                           xFract="0.49482603"
                           y3="3.7314"
                           yFract="0.48049139"
                           z3="10.9782"
                           zFract="0.42252123"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06354"
                           xFract="0.00818203"
                           y3="4.26451"
                           yFract="0.54913982"
                           z3="11.28833"
                           zFract="0.43445729"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96618"
                           xFract="0.25318448"
                           y3="3.94224"
                           yFract="0.5076412"
                           z3="11.27799"
                           zFract="0.43405933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88719"
                           xFract="0.24301295"
                           y3="3.89535"
                           yFract="0.50160318"
                           z3="6.80651"
                           zFract="0.26196416"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78492"
                           xFract="0.22984367"
                           y3="0.01369"
                           yFract="0.00176286"
                           z3="7.08447"
                           zFract="0.27266209"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73857"
                           xFract="0.73895413"
                           y3="3.60091"
                           yFract="0.46368822"
                           z3="6.91262"
                           zFract="0.26604805"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84135"
                           xFract="0.75218909"
                           y3="7.72124"
                           yFract="0.99426202"
                           z3="6.78976"
                           zFract="0.2613195"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6740"
                           xFract="0.4731"
                           y3="2.0791"
                           yFract="0.26772515"
                           z3="9.58316"
                           zFract="0.36882991"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7297"
                           xFract="0.48027248"
                           y3="5.72655"
                           yFract="0.73740632"
                           z3="9.94628"
                           zFract="0.38280542"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68785"
                           xFract="0.9899624"
                           y3="2.30015"
                           yFract="0.2961897"
                           z3="9.70424"
                           zFract="0.37348995"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0252"
                           xFract="0.003245"
                           y3="5.96275"
                           yFract="0.76782173"
                           z3="9.92441"
                           zFract="0.3819637"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92415"
                           xFract="0.24777228"
                           y3="1.88123"
                           yFract="0.24224549"
                           z3="5.73304"
                           zFract="0.2206492"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86558"
                           xFract="0.24023024"
                           y3="5.76839"
                           yFract="0.74279405"
                           z3="5.40016"
                           zFract="0.20783755"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96546"
                           xFract="0.7681707"
                           y3="1.89168"
                           yFract="0.24359113"
                           z3="5.58376"
                           zFract="0.21490382"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71836"
                           xFract="0.7363517"
                           y3="5.54584"
                           yFract="0.71413634"
                           z3="5.47468"
                           zFract="0.21070563"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86861"
                           xFract="0.49815988"
                           y3="3.72248"
                           yFract="0.47934276"
                           z3="5.54121"
                           zFract="0.21326619"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92414"
                           xFract="0.50531046"
                           y3="7.7482"
                           yFract="0.99773365"
                           z3="5.65571"
                           zFract="0.21767298"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68202"
                           xFract="0.98921167"
                           y3="3.72384"
                           yFract="0.47951789"
                           z3="5.48558"
                           zFract="0.21112514"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63936"
                           xFract="0.98371835"
                           y3="7.70015"
                           yFract="0.99154627"
                           z3="5.50555"
                           zFract="0.21189373"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83352"
                           xFract="0.23610188"
                           y3="2.14941"
                           yFract="0.27677895"
                           z3="8.30535"
                           zFract="0.31965046"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73026"
                           xFract="0.22280512"
                           y3="5.59446"
                           yFract="0.72039713"
                           z3="8.28399"
                           zFract="0.31882837"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78111"
                           xFract="0.744432"
                           y3="1.83043"
                           yFract="0.23570398"
                           z3="8.3724"
                           zFract="0.32223103"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68774"
                           xFract="0.73240877"
                           y3="6.53278"
                           yFract="0.84122434"
                           z3="10.01391"
                           zFract="0.38540831"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86332"
                           xFract="0.49747869"
                           y3="4.07104"
                           yFract="0.52422674"
                           z3="8.36722"
                           zFract="0.32203167"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.54318"
                           xFract="0.45625435"
                           y3="0.08782"
                           yFract="0.01130856"
                           z3="8.7038"
                           zFract="0.33498572"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.3436"
                           xFract="0.94563342"
                           y3="4.19954"
                           yFract="0.54077365"
                           z3="8.44027"
                           zFract="0.32484316"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12477"
                           xFract="0.0160666"
                           y3="7.74993"
                           yFract="0.99795642"
                           z3="8.50052"
                           zFract="0.32716202"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.7438"
                           xFract="0.22454866"
                           y3="2.02183"
                           yFract="0.26035051"
                           z3="11.07511"
                           zFract="0.42625103"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07021"
                           xFract="0.26658039"
                           y3="5.87067"
                           yFract="0.75596461"
                           z3="11.19775"
                           zFract="0.43097111"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84467"
                           xFract="0.49507713"
                           y3="3.74227"
                           yFract="0.48189111"
                           z3="10.97573"
                           zFract="0.42242616"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06006"
                           xFract="0.00773391"
                           y3="4.25725"
                           yFract="0.54820495"
                           z3="11.27968"
                           zFract="0.43412438"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96836"
                           xFract="0.25346519"
                           y3="3.93634"
                           yFract="0.50688145"
                           z3="11.27439"
                           zFract="0.43392078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88899"
                           xFract="0.24324474"
                           y3="3.89466"
                           yFract="0.50151433"
                           z3="6.8064"
                           zFract="0.26195993"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78404"
                           xFract="0.22973036"
                           y3="0.01442"
                           yFract="0.00185686"
                           z3="7.08412"
                           zFract="0.27264862"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73829"
                           xFract="0.73891808"
                           y3="3.60638"
                           yFract="0.46439259"
                           z3="6.91449"
                           zFract="0.26612002"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84404"
                           xFract="0.75253548"
                           y3="7.72179"
                           yFract="0.99433284"
                           z3="6.79505"
                           zFract="0.2615231"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67423"
                           xFract="0.47312962"
                           y3="2.08224"
                           yFract="0.26812949"
                           z3="9.58474"
                           zFract="0.36889072"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73051"
                           xFract="0.48037678"
                           y3="5.72712"
                           yFract="0.73747972"
                           z3="9.94589"
                           zFract="0.38279041"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.68951"
                           xFract="0.99017616"
                           y3="2.30001"
                           yFract="0.29617168"
                           z3="9.70393"
                           zFract="0.37347802"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02658"
                           xFract="0.0034227"
                           y3="5.96232"
                           yFract="0.76776636"
                           z3="9.92493"
                           zFract="0.38198371"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92549"
                           xFract="0.24794484"
                           y3="1.88768"
                           yFract="0.24307605"
                           z3="5.73869"
                           zFract="0.22086666"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86935"
                           xFract="0.2407157"
                           y3="5.76552"
                           yFract="0.74242448"
                           z3="5.40071"
                           zFract="0.20785872"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.95761"
                           xFract="0.76715985"
                           y3="1.89595"
                           yFract="0.24414098"
                           z3="5.58618"
                           zFract="0.21499696"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71478"
                           xFract="0.7358907"
                           y3="5.54219"
                           yFract="0.71366633"
                           z3="5.47622"
                           zFract="0.2107649"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87451"
                           xFract="0.49891962"
                           y3="3.72247"
                           yFract="0.47934147"
                           z3="5.53882"
                           zFract="0.2131742"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91691"
                           xFract="0.50437946"
                           y3="7.7473"
                           yFract="0.99761776"
                           z3="5.65416"
                           zFract="0.21761333"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6922"
                           xFract="0.99052255"
                           y3="3.71773"
                           yFract="0.4787311"
                           z3="5.48241"
                           zFract="0.21100313"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63901"
                           xFract="0.98367329"
                           y3="7.69861"
                           yFract="0.99134796"
                           z3="5.50879"
                           zFract="0.21201843"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83502"
                           xFract="0.23629504"
                           y3="2.14679"
                           yFract="0.27644158"
                           z3="8.30096"
                           zFract="0.3194815"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7271"
                           xFract="0.22239821"
                           y3="5.59294"
                           yFract="0.7202014"
                           z3="8.29123"
                           zFract="0.31910702"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77521"
                           xFract="0.74367226"
                           y3="1.83921"
                           yFract="0.23683458"
                           z3="8.37758"
                           zFract="0.3224304"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68122"
                           xFract="0.73156919"
                           y3="6.53686"
                           yFract="0.84174972"
                           z3="10.01608"
                           zFract="0.38549183"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85187"
                           xFract="0.49600428"
                           y3="4.07053"
                           yFract="0.52416107"
                           z3="8.36687"
                           zFract="0.3220182"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55174"
                           xFract="0.45735661"
                           y3="0.08137"
                           yFract="0.01047799"
                           z3="8.69801"
                           zFract="0.33476288"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.33129"
                           xFract="0.94404826"
                           y3="4.20524"
                           yFract="0.54150764"
                           z3="8.44203"
                           zFract="0.3249109"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11445"
                           xFract="0.0147377"
                           y3="7.75553"
                           yFract="0.99867753"
                           z3="8.49456"
                           zFract="0.32693264"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.74871"
                           xFract="0.22518092"
                           y3="2.02141"
                           yFract="0.26029643"
                           z3="11.06867"
                           zFract="0.42600317"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06497"
                           xFract="0.26590564"
                           y3="5.87254"
                           yFract="0.75620541"
                           z3="11.20351"
                           zFract="0.4311928"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84706"
                           xFract="0.49538489"
                           y3="3.75301"
                           yFract="0.4832741"
                           z3="10.97361"
                           zFract="0.42234457"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05636"
                           xFract="0.00725746"
                           y3="4.24975"
                           yFract="0.54723918"
                           z3="11.27058"
                           zFract="0.43377414"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97037"
                           xFract="0.25372402"
                           y3="3.93036"
                           yFract="0.50611141"
                           z3="11.27095"
                           zFract="0.43378838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89078"
                           xFract="0.24347524"
                           y3="3.89401"
                           yFract="0.50143063"
                           z3="6.80635"
                           zFract="0.261958"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78324"
                           xFract="0.22962734"
                           y3="0.01511"
                           yFract="0.00194571"
                           z3="7.08377"
                           zFract="0.27263515"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73802"
                           xFract="0.73888331"
                           y3="3.61194"
                           yFract="0.46510855"
                           z3="6.91637"
                           zFract="0.26619237"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84668"
                           xFract="0.75287543"
                           y3="7.7223"
                           yFract="0.99439852"
                           z3="6.80049"
                           zFract="0.26173247"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6744"
                           xFract="0.47315151"
                           y3="2.08536"
                           yFract="0.26853125"
                           z3="9.58636"
                           zFract="0.36895307"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73133"
                           xFract="0.48048237"
                           y3="5.72773"
                           yFract="0.73755827"
                           z3="9.94541"
                           zFract="0.38277193"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69121"
                           xFract="0.99039507"
                           y3="2.29985"
                           yFract="0.29615107"
                           z3="9.7037"
                           zFract="0.37346917"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02799"
                           xFract="0.00360426"
                           y3="5.96181"
                           yFract="0.76770069"
                           z3="9.92547"
                           zFract="0.3820045"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92668"
                           xFract="0.24809807"
                           y3="1.89386"
                           yFract="0.24387185"
                           z3="5.74341"
                           zFract="0.22104832"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87323"
                           xFract="0.24121533"
                           y3="5.7627"
                           yFract="0.74206135"
                           z3="5.40157"
                           zFract="0.20789182"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94905"
                           xFract="0.76605759"
                           y3="1.90008"
                           yFract="0.2446728"
                           z3="5.5880"
                           zFract="0.21506701"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71139"
                           xFract="0.73545417"
                           y3="5.53901"
                           yFract="0.71325684"
                           z3="5.47801"
                           zFract="0.21083379"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87998"
                           xFract="0.49962399"
                           y3="3.72247"
                           yFract="0.47934147"
                           z3="5.53619"
                           zFract="0.21307298"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90902"
                           xFract="0.50336347"
                           y3="7.74637"
                           yFract="0.997498"
                           z3="5.6519"
                           zFract="0.21752634"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70282"
                           xFract="0.99189008"
                           y3="3.7121"
                           yFract="0.47800613"
                           z3="5.47941"
                           zFract="0.21088767"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63953"
                           xFract="0.98374025"
                           y3="7.69689"
                           yFract="0.99112648"
                           z3="5.51166"
                           zFract="0.21212889"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83637"
                           xFract="0.23646888"
                           y3="2.14427"
                           yFract="0.27611708"
                           z3="8.29633"
                           zFract="0.3193033"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72426"
                           xFract="0.2220325"
                           y3="5.59216"
                           yFract="0.72010096"
                           z3="8.29853"
                           zFract="0.31938798"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76876"
                           xFract="0.74284169"
                           y3="1.84834"
                           yFract="0.23801025"
                           z3="8.38265"
                           zFract="0.32262553"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.6752"
                           xFract="0.73079399"
                           y3="6.54099"
                           yFract="0.84228154"
                           z3="10.01838"
                           zFract="0.38558035"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84094"
                           xFract="0.49459682"
                           y3="4.06959"
                           yFract="0.52404002"
                           z3="8.36583"
                           zFract="0.32197817"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55996"
                           xFract="0.4584151"
                           y3="0.07457"
                           yFract="0.00960236"
                           z3="8.69188"
                           zFract="0.33452695"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.31871"
                           xFract="0.94242834"
                           y3="4.21089"
                           yFract="0.54223519"
                           z3="8.44332"
                           zFract="0.32496055"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10406"
                           xFract="0.01339978"
                           y3="7.76126"
                           yFract="0.99941539"
                           z3="8.48851"
                           zFract="0.32669979"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.75415"
                           xFract="0.22588143"
                           y3="2.02092"
                           yFract="0.26023333"
                           z3="11.06191"
                           zFract="0.425743"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05944"
                           xFract="0.26519354"
                           y3="5.87488"
                           yFract="0.75650673"
                           z3="11.20923"
                           zFract="0.43141295"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84993"
                           xFract="0.49575446"
                           y3="3.76358"
                           yFract="0.4846352"
                           z3="10.97185"
                           zFract="0.42227683"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05245"
                           xFract="0.00675397"
                           y3="4.24201"
                           yFract="0.5462425"
                           z3="11.26106"
                           zFract="0.43340774"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97222"
                           xFract="0.25396224"
                           y3="3.92435"
                           yFract="0.50533751"
                           z3="11.26767"
                           zFract="0.43366214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89257"
                           xFract="0.24370574"
                           y3="3.89339"
                           yFract="0.50135079"
                           z3="6.80636"
                           zFract="0.26195839"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78252"
                           xFract="0.22953463"
                           y3="0.01577"
                           yFract="0.0020307"
                           z3="7.08343"
                           zFract="0.27262206"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73776"
                           xFract="0.73884983"
                           y3="3.61757"
                           yFract="0.46583353"
                           z3="6.91824"
                           zFract="0.26626435"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84925"
                           xFract="0.75320637"
                           y3="7.72278"
                           yFract="0.99446033"
                           z3="6.80609"
                           zFract="0.261948"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67451"
                           xFract="0.47316568"
                           y3="2.08844"
                           yFract="0.26892786"
                           z3="9.58804"
                           zFract="0.36901773"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73214"
                           xFract="0.48058667"
                           y3="5.72838"
                           yFract="0.73764197"
                           z3="9.94485"
                           zFract="0.38275038"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69292"
                           xFract="0.99061526"
                           y3="2.29968"
                           yFract="0.29612918"
                           z3="9.70356"
                           zFract="0.37346378"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.02943"
                           xFract="0.00378969"
                           y3="5.96124"
                           yFract="0.76762729"
                           z3="9.92602"
                           zFract="0.38202566"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92773"
                           xFract="0.24823328"
                           y3="1.89971"
                           yFract="0.24462515"
                           z3="5.74716"
                           zFract="0.22119264"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87719"
                           xFract="0.24172526"
                           y3="5.75992"
                           yFract="0.74170337"
                           z3="5.40274"
                           zFract="0.20793685"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93986"
                           xFract="0.76487419"
                           y3="1.90402"
                           yFract="0.24518015"
                           z3="5.58922"
                           zFract="0.21511396"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70824"
                           xFract="0.73504855"
                           y3="5.5363"
                           yFract="0.71290788"
                           z3="5.48004"
                           zFract="0.21091192"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88497"
                           xFract="0.50026655"
                           y3="3.72247"
                           yFract="0.47934147"
                           z3="5.53333"
                           zFract="0.21296291"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9005"
                           xFract="0.50226635"
                           y3="7.7454"
                           yFract="0.9973731"
                           z3="5.64896"
                           zFract="0.21741319"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71378"
                           xFract="0.9933014"
                           y3="3.7070"
                           yFract="0.4773494"
                           z3="5.4766"
                           zFract="0.21077952"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64092"
                           xFract="0.98391924"
                           y3="7.69503"
                           yFract="0.99088697"
                           z3="5.51413"
                           zFract="0.21222395"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83756"
                           xFract="0.23662211"
                           y3="2.14185"
                           yFract="0.27580545"
                           z3="8.2915"
                           zFract="0.31911741"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72173"
                           xFract="0.22170671"
                           y3="5.59212"
                           yFract="0.7200958"
                           z3="8.30585"
                           zFract="0.3196697"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76177"
                           xFract="0.74194159"
                           y3="1.85777"
                           yFract="0.23922455"
                           z3="8.38761"
                           zFract="0.32281642"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66972"
                           xFract="0.73008834"
                           y3="6.54518"
                           yFract="0.84282109"
                           z3="10.02082"
                           zFract="0.38567426"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83055"
                           xFract="0.4932589"
                           y3="4.06821"
                           yFract="0.52386232"
                           z3="8.36408"
                           zFract="0.32191082"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56779"
                           xFract="0.45942337"
                           y3="0.06748"
                           yFract="0.00868938"
                           z3="8.68542"
                           zFract="0.33427832"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.30592"
                           xFract="0.94078137"
                           y3="4.21648"
                           yFract="0.54295501"
                           z3="8.44417"
                           zFract="0.32499326"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09365"
                           xFract="0.01205929"
                           y3="0.00128"
                           yFract="0.00016483"
                           z3="8.48242"
                           zFract="0.3264654"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.76012"
                           xFract="0.22665018"
                           y3="2.02031"
                           yFract="0.26015478"
                           z3="11.05484"
                           zFract="0.42547089"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05364"
                           xFract="0.26444668"
                           y3="5.87763"
                           yFract="0.75686085"
                           z3="11.21487"
                           zFract="0.43163001"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85326"
                           xFract="0.49618327"
                           y3="3.77389"
                           yFract="0.48596281"
                           z3="10.97048"
                           zFract="0.4222241"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04835"
                           xFract="0.00622602"
                           y3="4.23405"
                           yFract="0.54521749"
                           z3="11.25116"
                           zFract="0.43302672"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9739"
                           xFract="0.25417858"
                           y3="3.91832"
                           yFract="0.50456102"
                           z3="11.26456"
                           zFract="0.43354245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89434"
                           xFract="0.24393366"
                           y3="3.89281"
                           yFract="0.50127611"
                           z3="6.80642"
                           zFract="0.2619607"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78188"
                           xFract="0.22945221"
                           y3="0.01639"
                           yFract="0.00211054"
                           z3="7.08309"
                           zFract="0.27260898"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73752"
                           xFract="0.73881892"
                           y3="3.62327"
                           yFract="0.46656751"
                           z3="6.9201"
                           zFract="0.26633593"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85174"
                           xFract="0.753527"
                           y3="7.72323"
                           yFract="0.99451827"
                           z3="6.81182"
                           zFract="0.26216853"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67456"
                           xFract="0.47317211"
                           y3="2.09149"
                           yFract="0.26932061"
                           z3="9.58975"
                           zFract="0.36908354"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73294"
                           xFract="0.48068969"
                           y3="5.72908"
                           yFract="0.73773211"
                           z3="9.94421"
                           zFract="0.38272575"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69464"
                           xFract="0.99083675"
                           y3="2.29949"
                           yFract="0.29610472"
                           z3="9.70348"
                           zFract="0.3734607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0309"
                           xFract="0.00397898"
                           y3="5.96061"
                           yFract="0.76754616"
                           z3="9.9266"
                           zFract="0.38204799"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92865"
                           xFract="0.24835175"
                           y3="1.90521"
                           yFract="0.24533338"
                           z3="5.74993"
                           zFract="0.22129925"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8812"
                           xFract="0.24224162"
                           y3="5.75722"
                           yFract="0.74135569"
                           z3="5.40422"
                           zFract="0.20799381"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93011"
                           xFract="0.76361869"
                           y3="1.90774"
                           yFract="0.24565917"
                           z3="5.58986"
                           zFract="0.21513859"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70537"
                           xFract="0.73467898"
                           y3="5.53409"
                           yFract="0.7126233"
                           z3="5.48231"
                           zFract="0.21099928"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88944"
                           xFract="0.50084215"
                           y3="3.72249"
                           yFract="0.47934405"
                           z3="5.53024"
                           zFract="0.21284398"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89146"
                           xFract="0.50110227"
                           y3="7.74441"
                           yFract="0.99724562"
                           z3="5.6454"
                           zFract="0.21727618"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72503"
                           xFract="0.99475006"
                           y3="3.70246"
                           yFract="0.47676479"
                           z3="5.47401"
                           zFract="0.21067984"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64315"
                           xFract="0.98420639"
                           y3="7.69304"
                           yFract="0.99063071"
                           z3="5.5162"
                           zFract="0.21230362"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83859"
                           xFract="0.23675475"
                           y3="2.13953"
                           yFract="0.27550671"
                           z3="8.28653"
                           zFract="0.31892613"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71949"
                           xFract="0.22141827"
                           y3="5.59282"
                           yFract="0.72018594"
                           z3="8.31319"
                           zFract="0.3199522"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75429"
                           xFract="0.74097839"
                           y3="1.86746"
                           yFract="0.24047233"
                           z3="8.39245"
                           zFract="0.3230027"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66488"
                           xFract="0.72946509"
                           y3="6.54939"
                           yFract="0.84336321"
                           z3="10.02341"
                           zFract="0.38577394"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82079"
                           xFract="0.49200211"
                           y3="4.06641"
                           yFract="0.52363053"
                           z3="8.36166"
                           zFract="0.32181768"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57522"
                           xFract="0.46038013"
                           y3="0.06018"
                           yFract="0.00774936"
                           z3="8.67866"
                           zFract="0.33401815"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.29295"
                           xFract="0.93911123"
                           y3="4.22203"
                           yFract="0.54366968"
                           z3="8.44461"
                           zFract="0.3250102"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08325"
                           xFract="0.01072008"
                           y3="0.00716"
                           yFract="0.00092199"
                           z3="8.47628"
                           zFract="0.32622909"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.76661"
                           xFract="0.2274859"
                           y3="2.01956"
                           yFract="0.2600582"
                           z3="11.04749"
                           zFract="0.42518801"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0476"
                           xFract="0.26366891"
                           y3="5.88073"
                           yFract="0.75726004"
                           z3="11.22038"
                           zFract="0.43184208"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85707"
                           xFract="0.49667388"
                           y3="3.78389"
                           yFract="0.48725051"
                           z3="10.96952"
                           zFract="0.42218716"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04414"
                           xFract="0.0056839"
                           y3="4.22586"
                           yFract="0.54416287"
                           z3="11.24092"
                           zFract="0.43263261"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97539"
                           xFract="0.25437044"
                           y3="3.9123"
                           yFract="0.50378583"
                           z3="11.26163"
                           zFract="0.43342968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89611"
                           xFract="0.24416158"
                           y3="3.89227"
                           yFract="0.50120657"
                           z3="6.80653"
                           zFract="0.26196493"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78133"
                           xFract="0.22938139"
                           y3="0.01697"
                           yFract="0.00218522"
                           z3="7.08275"
                           zFract="0.27259589"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73728"
                           xFract="0.73878802"
                           y3="3.62901"
                           yFract="0.46730665"
                           z3="6.92195"
                           zFract="0.26640713"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85414"
                           xFract="0.75383605"
                           y3="7.72364"
                           yFract="0.99457107"
                           z3="6.81768"
                           zFract="0.26239406"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67456"
                           xFract="0.47317211"
                           y3="2.09448"
                           yFract="0.26970563"
                           z3="9.59149"
                           zFract="0.36915051"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73371"
                           xFract="0.48078884"
                           y3="5.72982"
                           yFract="0.7378274"
                           z3="9.9435"
                           zFract="0.38269842"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69638"
                           xFract="0.99106081"
                           y3="2.29929"
                           yFract="0.29607896"
                           z3="9.70348"
                           zFract="0.3734607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03238"
                           xFract="0.00416956"
                           y3="5.95992"
                           yFract="0.76745731"
                           z3="9.92718"
                           zFract="0.38207031"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92945"
                           xFract="0.24845476"
                           y3="1.9103"
                           yFract="0.24598882"
                           z3="5.7517"
                           zFract="0.22136738"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8852"
                           xFract="0.2427567"
                           y3="5.7546"
                           yFract="0.74101831"
                           z3="5.40601"
                           zFract="0.2080627"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.91987"
                           xFract="0.76230008"
                           y3="1.91121"
                           yFract="0.246106"
                           z3="5.58989"
                           zFract="0.21513975"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70282"
                           xFract="0.73435061"
                           y3="5.5324"
                           yFract="0.71240568"
                           z3="5.48481"
                           zFract="0.2110955"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89338"
                           xFract="0.50134951"
                           y3="3.72253"
                           yFract="0.4793492"
                           z3="5.52696"
                           zFract="0.21271774"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88194"
                           xFract="0.49987638"
                           y3="7.74337"
                           yFract="0.99711169"
                           z3="5.64122"
                           zFract="0.2171153"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73645"
                           xFract="0.99622061"
                           y3="3.69849"
                           yFract="0.47625357"
                           z3="5.47164"
                           zFract="0.21058862"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64619"
                           xFract="0.98459785"
                           y3="7.69094"
                           yFract="0.9903603"
                           z3="5.51785"
                           zFract="0.21236712"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83944"
                           xFract="0.2368642"
                           y3="2.13728"
                           yFract="0.27521698"
                           z3="8.28146"
                           zFract="0.318731"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7175"
                           xFract="0.22116202"
                           y3="5.59424"
                           yFract="0.7203688"
                           z3="8.32054"
                           zFract="0.32023508"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74631"
                           xFract="0.73995081"
                           y3="1.87738"
                           yFract="0.24174972"
                           z3="8.39718"
                           zFract="0.32318475"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66071"
                           xFract="0.72892812"
                           y3="6.55363"
                           yFract="0.84390919"
                           z3="10.02613"
                           zFract="0.38587863"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.81167"
                           xFract="0.49082773"
                           y3="4.06419"
                           yFract="0.52334467"
                           z3="8.35858"
                           zFract="0.32169914"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58223"
                           xFract="0.4612828"
                           y3="0.05274"
                           yFract="0.00679132"
                           z3="8.67162"
                           zFract="0.3337472"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.27985"
                           xFract="0.93742435"
                           y3="4.22752"
                           yFract="0.54437663"
                           z3="8.44465"
                           zFract="0.32501174"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07289"
                           xFract="0.00938603"
                           y3="0.01305"
                           yFract="0.00168045"
                           z3="8.47012"
                           zFract="0.32599201"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.77361"
                           xFract="0.22838729"
                           y3="2.01867"
                           yFract="0.2599436"
                           z3="11.0399"
                           zFract="0.42489589"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04134"
                           xFract="0.26286281"
                           y3="5.88413"
                           yFract="0.75769785"
                           z3="11.22574"
                           zFract="0.43204837"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86135"
                           xFract="0.49722501"
                           y3="3.79351"
                           yFract="0.48848927"
                           z3="10.9690"
                           zFract="0.42216714"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03984"
                           xFract="0.00513019"
                           y3="4.21746"
                           yFract="0.5430812"
                           z3="11.23037"
                           zFract="0.43222657"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97671"
                           xFract="0.25454042"
                           y3="3.90632"
                           yFract="0.50301579"
                           z3="11.25888"
                           zFract="0.43332384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89787"
                           xFract="0.24438821"
                           y3="3.89177"
                           yFract="0.50114219"
                           z3="6.8067"
                           zFract="0.26197147"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78087"
                           xFract="0.22932216"
                           y3="0.01752"
                           yFract="0.00225605"
                           z3="7.08241"
                           zFract="0.27258281"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73705"
                           xFract="0.7387584"
                           y3="3.6348"
                           yFract="0.46805223"
                           z3="6.92378"
                           zFract="0.26647757"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85644"
                           xFract="0.75413222"
                           y3="7.72403"
                           yFract="0.99462129"
                           z3="6.82365"
                           zFract="0.26262383"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6745"
                           xFract="0.47316439"
                           y3="2.09742"
                           yFract="0.27008422"
                           z3="9.59325"
                           zFract="0.36921825"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73446"
                           xFract="0.48088542"
                           y3="5.73063"
                           yFract="0.7379317"
                           z3="9.9427"
                           zFract="0.38266763"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69812"
                           xFract="0.99128486"
                           y3="2.29908"
                           yFract="0.29605192"
                           z3="9.70353"
                           zFract="0.37346262"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03389"
                           xFract="0.00436401"
                           y3="5.95917"
                           yFract="0.76736074"
                           z3="9.92778"
                           zFract="0.3820934"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93013"
                           xFract="0.24854233"
                           y3="1.91495"
                           yFract="0.2465876"
                           z3="5.75248"
                           zFract="0.2213974"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88919"
                           xFract="0.24327049"
                           y3="5.7521"
                           yFract="0.74069639"
                           z3="5.40809"
                           zFract="0.20814276"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90918"
                           xFract="0.76092354"
                           y3="1.91441"
                           yFract="0.24651807"
                           z3="5.58935"
                           zFract="0.21511896"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70062"
                           xFract="0.73406732"
                           y3="5.53125"
                           yFract="0.71225759"
                           z3="5.48754"
                           zFract="0.21120057"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89675"
                           xFract="0.50178346"
                           y3="3.7226"
                           yFract="0.47935821"
                           z3="5.5235"
                           zFract="0.21258458"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87203"
                           xFract="0.49860027"
                           y3="7.7423"
                           yFract="0.99697391"
                           z3="5.63648"
                           zFract="0.21693287"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74798"
                           xFract="0.99770532"
                           y3="3.69511"
                           yFract="0.47581833"
                           z3="5.46951"
                           zFract="0.21050665"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64999"
                           xFract="0.98508718"
                           y3="7.68874"
                           yFract="0.990077"
                           z3="5.51911"
                           zFract="0.21241562"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84013"
                           xFract="0.23695305"
                           y3="2.13511"
                           yFract="0.27493755"
                           z3="8.27637"
                           zFract="0.3185351"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71575"
                           xFract="0.22093667"
                           y3="5.59637"
                           yFract="0.72064308"
                           z3="8.32788"
                           zFract="0.32051758"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73789"
                           xFract="0.73886657"
                           y3="1.88749"
                           yFract="0.24305159"
                           z3="8.4018"
                           zFract="0.32336256"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65726"
                           xFract="0.72848387"
                           y3="6.55788"
                           yFract="0.84445646"
                           z3="10.0290"
                           zFract="0.38598909"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.80319"
                           xFract="0.48973576"
                           y3="4.06157"
                           yFract="0.52300729"
                           z3="8.35484"
                           zFract="0.32155519"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58879"
                           xFract="0.46212753"
                           y3="0.04521"
                           yFract="0.00582168"
                           z3="8.66432"
                           zFract="0.33346624"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.26669"
                           xFract="0.93572974"
                           y3="4.23295"
                           yFract="0.54507585"
                           z3="8.44431"
                           zFract="0.32499865"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06262"
                           xFract="0.00806356"
                           y3="0.01893"
                           yFract="0.00243761"
                           z3="8.46394"
                           zFract="0.32575416"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.78113"
                           xFract="0.22935564"
                           y3="2.0176"
                           yFract="0.25980582"
                           z3="11.0321"
                           zFract="0.42459569"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03487"
                           xFract="0.26202967"
                           y3="5.88777"
                           yFract="0.75816658"
                           z3="11.2309"
                           zFract="0.43224697"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86609"
                           xFract="0.49783538"
                           y3="3.8027"
                           yFract="0.48967267"
                           z3="10.9689"
                           zFract="0.42216329"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03552"
                           xFract="0.0045739"
                           y3="4.20884"
                           yFract="0.54197121"
                           z3="11.21956"
                           zFract="0.43181052"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97784"
                           xFract="0.25468593"
                           y3="3.90042"
                           yFract="0.50225605"
                           z3="11.25631"
                           zFract="0.43322493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89962"
                           xFract="0.24461356"
                           y3="3.89132"
                           yFract="0.50108424"
                           z3="6.8069"
                           zFract="0.26197917"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.7805"
                           xFract="0.22927451"
                           y3="0.01803"
                           yFract="0.00232172"
                           z3="7.08207"
                           zFract="0.27256972"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73682"
                           xFract="0.73872879"
                           y3="3.64062"
                           yFract="0.46880167"
                           z3="6.92557"
                           zFract="0.26654646"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85864"
                           xFract="0.75441551"
                           y3="7.72441"
                           yFract="0.99467022"
                           z3="6.82971"
                           zFract="0.26285707"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6744"
                           xFract="0.47315151"
                           y3="2.10029"
                           yFract="0.27045378"
                           z3="9.59503"
                           zFract="0.36928675"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73517"
                           xFract="0.48097685"
                           y3="5.73148"
                           yFract="0.73804115"
                           z3="9.94184"
                           zFract="0.38263453"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.69986"
                           xFract="0.99150892"
                           y3="2.29885"
                           yFract="0.2960223"
                           z3="9.70365"
                           zFract="0.37346724"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0354"
                           xFract="0.00455845"
                           y3="5.95838"
                           yFract="0.76725901"
                           z3="9.92839"
                           zFract="0.38211688"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9307"
                           xFract="0.24861573"
                           y3="1.91911"
                           yFract="0.24712328"
                           z3="5.75224"
                           zFract="0.22138816"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89311"
                           xFract="0.24377527"
                           y3="5.74971"
                           yFract="0.74038863"
                           z3="5.41045"
                           zFract="0.20823359"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89815"
                           xFract="0.75950321"
                           y3="1.91733"
                           yFract="0.24689407"
                           z3="5.58824"
                           zFract="0.21507624"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69881"
                           xFract="0.73383425"
                           y3="5.53066"
                           yFract="0.71218162"
                           z3="5.4905"
                           zFract="0.2113145"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89955"
                           xFract="0.50214402"
                           y3="3.72271"
                           yFract="0.47937238"
                           z3="5.51989"
                           zFract="0.21244564"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86179"
                           xFract="0.49728167"
                           y3="7.74119"
                           yFract="0.99683098"
                           z3="5.63122"
                           zFract="0.21673043"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75951"
                           xFract="0.99919004"
                           y3="3.69235"
                           yFract="0.47546293"
                           z3="5.46763"
                           zFract="0.21043429"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65453"
                           xFract="0.98567179"
                           y3="7.68646"
                           yFract="0.98978341"
                           z3="5.51998"
                           zFract="0.2124491"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84063"
                           xFract="0.23701744"
                           y3="2.13301"
                           yFract="0.27466713"
                           z3="8.2713"
                           zFract="0.31833997"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71422"
                           xFract="0.22073965"
                           y3="5.59919"
                           yFract="0.72100621"
                           z3="8.33521"
                           zFract="0.32079969"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72905"
                           xFract="0.73772824"
                           y3="1.89774"
                           yFract="0.24437147"
                           z3="8.40632"
                           zFract="0.32353652"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65455"
                           xFract="0.7281349"
                           y3="6.56215"
                           yFract="0.84500631"
                           z3="10.03202"
                           zFract="0.38610532"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.79541"
                           xFract="0.48873394"
                           y3="4.05857"
                           yFract="0.52262098"
                           z3="8.3505"
                           zFract="0.32138816"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59491"
                           xFract="0.4629156"
                           y3="0.03769"
                           yFract="0.00485333"
                           z3="8.65682"
                           zFract="0.33317759"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.25353"
                           xFract="0.93403513"
                           y3="4.2383"
                           yFract="0.54576476"
                           z3="8.4436"
                           zFract="0.32497133"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05246"
                           xFract="0.00675526"
                           y3="0.02477"
                           yFract="0.00318963"
                           z3="8.45777"
                           zFract="0.32551669"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.78913"
                           xFract="0.23038579"
                           y3="2.01632"
                           yFract="0.25964099"
                           z3="11.02414"
                           zFract="0.42428933"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02824"
                           xFract="0.26117593"
                           y3="5.89159"
                           yFract="0.75865848"
                           z3="11.23582"
                           zFract="0.43243632"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87124"
                           xFract="0.49849854"
                           y3="3.81141"
                           yFract="0.49079425"
                           z3="10.96923"
                           zFract="0.42217599"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03121"
                           xFract="0.0040189"
                           y3="4.20002"
                           yFract="0.54083546"
                           z3="11.20855"
                           zFract="0.43138677"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97879"
                           xFract="0.25480826"
                           y3="3.89462"
                           yFract="0.50150918"
                           z3="11.25393"
                           zFract="0.43313333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90136"
                           xFract="0.24483762"
                           y3="3.89091"
                           yFract="0.50103145"
                           z3="6.80714"
                           zFract="0.26198841"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78022"
                           xFract="0.22923846"
                           y3="0.01851"
                           yFract="0.00238353"
                           z3="7.08174"
                           zFract="0.27255702"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73658"
                           xFract="0.73869788"
                           y3="3.64645"
                           yFract="0.4695524"
                           z3="6.92732"
                           zFract="0.26661381"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86072"
                           xFract="0.75468336"
                           y3="7.72476"
                           yFract="0.99471529"
                           z3="6.83585"
                           zFract="0.26309338"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67424"
                           xFract="0.47313091"
                           y3="2.10309"
                           yFract="0.27081434"
                           z3="9.59681"
                           zFract="0.36935526"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73584"
                           xFract="0.48106312"
                           y3="5.73239"
                           yFract="0.73815834"
                           z3="9.94091"
                           zFract="0.38259874"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.70159"
                           xFract="0.9917317"
                           y3="2.29861"
                           yFract="0.2959914"
                           z3="9.70381"
                           zFract="0.3734734"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03692"
                           xFract="0.00475418"
                           y3="5.95755"
                           yFract="0.76715213"
                           z3="9.92901"
                           zFract="0.38214074"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93115"
                           xFract="0.24867367"
                           y3="1.92275"
                           yFract="0.24759201"
                           z3="5.75102"
                           zFract="0.22134121"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89694"
                           xFract="0.24426846"
                           y3="5.74744"
                           yFract="0.74009632"
                           z3="5.4131"
                           zFract="0.20833558"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88684"
                           xFract="0.75804682"
                           y3="1.91993"
                           yFract="0.24722888"
                           z3="5.5866"
                           zFract="0.21501312"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69742"
                           xFract="0.73365526"
                           y3="5.53064"
                           yFract="0.71217904"
                           z3="5.49369"
                           zFract="0.21143727"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90174"
                           xFract="0.50242602"
                           y3="3.72287"
                           yFract="0.47939298"
                           z3="5.51615"
                           zFract="0.21230169"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85132"
                           xFract="0.49593345"
                           y3="7.74005"
                           yFract="0.99668418"
                           z3="5.62547"
                           zFract="0.21650913"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0052"
                           xFract="0.0006696"
                           y3="3.69021"
                           yFract="0.47518736"
                           z3="5.46602"
                           zFract="0.21037233"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65976"
                           xFract="0.98634526"
                           y3="7.6841"
                           yFract="0.98947951"
                           z3="5.52049"
                           zFract="0.21246873"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84094"
                           xFract="0.23705735"
                           y3="2.13096"
                           yFract="0.27440315"
                           z3="8.26632"
                           zFract="0.3181483"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71287"
                           xFract="0.22056581"
                           y3="5.60267"
                           yFract="0.72145433"
                           z3="8.3425"
                           zFract="0.32108026"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71985"
                           xFract="0.73654356"
                           y3="1.90808"
                           yFract="0.24570295"
                           z3="8.41073"
                           zFract="0.32370625"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65261"
                           xFract="0.72788509"
                           y3="6.5664"
                           yFract="0.84555358"
                           z3="10.03518"
                           zFract="0.38622694"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.78831"
                           xFract="0.48781967"
                           y3="4.05523"
                           yFract="0.52219089"
                           z3="8.34559"
                           zFract="0.32119919"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60057"
                           xFract="0.46364444"
                           y3="0.03024"
                           yFract="0.003894"
                           z3="8.64913"
                           zFract="0.33288162"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.24047"
                           xFract="0.9323534"
                           y3="4.24358"
                           yFract="0.54644467"
                           z3="8.44256"
                           zFract="0.3249313"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04245"
                           xFract="0.00546628"
                           y3="0.03055"
                           yFract="0.00393392"
                           z3="8.45165"
                           zFract="0.32528115"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.7976"
                           xFract="0.23147647"
                           y3="2.01483"
                           yFract="0.25944912"
                           z3="11.01607"
                           zFract="0.42397874"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02149"
                           xFract="0.26030673"
                           y3="5.89552"
                           yFract="0.75916454"
                           z3="11.24047"
                           zFract="0.43261529"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87675"
                           xFract="0.49920807"
                           y3="3.8196"
                           yFract="0.49184888"
                           z3="10.9700"
                           zFract="0.42220563"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02693"
                           xFract="0.00346777"
                           y3="4.19102"
                           yFract="0.53967653"
                           z3="11.19738"
                           zFract="0.43095687"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97955"
                           xFract="0.25490613"
                           y3="3.88896"
                           yFract="0.50078034"
                           z3="11.25174"
                           zFract="0.43304904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9031"
                           xFract="0.24506168"
                           y3="3.89054"
                           yFract="0.5009838"
                           z3="6.80742"
                           zFract="0.26199918"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78004"
                           xFract="0.22921528"
                           y3="0.01895"
                           yFract="0.00244019"
                           z3="7.08139"
                           zFract="0.27254355"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73633"
                           xFract="0.73866569"
                           y3="3.65228"
                           yFract="0.47030312"
                           z3="6.92903"
                           zFract="0.26667962"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86268"
                           xFract="0.75493574"
                           y3="7.7251"
                           yFract="0.99475907"
                           z3="6.84205"
                           zFract="0.263332"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67404"
                           xFract="0.47310515"
                           y3="2.10581"
                           yFract="0.27116459"
                           z3="9.59858"
                           zFract="0.36942338"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73646"
                           xFract="0.48114296"
                           y3="5.73337"
                           yFract="0.73828453"
                           z3="9.93991"
                           zFract="0.38256025"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7033"
                           xFract="0.99195189"
                           y3="2.29835"
                           yFract="0.29595792"
                           z3="9.70402"
                           zFract="0.37348148"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03844"
                           xFract="0.00494991"
                           y3="5.95668"
                           yFract="0.7670401"
                           z3="9.92964"
                           zFract="0.38216499"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93149"
                           xFract="0.24871745"
                           y3="1.92585"
                           yFract="0.24799119"
                           z3="5.74881"
                           zFract="0.22125615"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90068"
                           xFract="0.24475006"
                           y3="5.74529"
                           yFract="0.73981946"
                           z3="5.41602"
                           zFract="0.20844796"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87533"
                           xFract="0.75656468"
                           y3="1.92218"
                           yFract="0.24751861"
                           z3="5.58446"
                           zFract="0.21493076"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69646"
                           xFract="0.73353164"
                           y3="5.53119"
                           yFract="0.71224986"
                           z3="5.49708"
                           zFract="0.21156774"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90331"
                           xFract="0.50262819"
                           y3="3.7231"
                           yFract="0.4794226"
                           z3="5.51232"
                           zFract="0.21215429"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84066"
                           xFract="0.49456077"
                           y3="7.73889"
                           yFract="0.99653481"
                           z3="5.61929"
                           zFract="0.21627127"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01655"
                           xFract="0.00213114"
                           y3="3.6887"
                           yFract="0.47499292"
                           z3="5.46469"
                           zFract="0.21032114"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66562"
                           xFract="0.98709985"
                           y3="7.68169"
                           yFract="0.98916918"
                           z3="5.52065"
                           zFract="0.21247489"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84105"
                           xFract="0.23707152"
                           y3="2.12897"
                           yFract="0.2741469"
                           z3="8.26148"
                           zFract="0.31796202"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71171"
                           xFract="0.22041644"
                           y3="5.60677"
                           yFract="0.72198228"
                           z3="8.34975"
                           zFract="0.32135929"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71033"
                           xFract="0.73531767"
                           y3="1.91843"
                           yFract="0.24703572"
                           z3="8.41503"
                           zFract="0.32387174"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65142"
                           xFract="0.72773185"
                           y3="6.57064"
                           yFract="0.84609956"
                           z3="10.0385"
                           zFract="0.38635471"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.78194"
                           xFract="0.48699941"
                           y3="4.05158"
                           yFract="0.52172088"
                           z3="8.34018"
                           zFract="0.32099097"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60574"
                           xFract="0.46431018"
                           y3="0.02289"
                           yFract="0.00294754"
                           z3="8.64128"
                           zFract="0.3325795"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.22757"
                           xFract="0.93069227"
                           y3="4.2488"
                           yFract="0.54711685"
                           z3="8.44123"
                           zFract="0.32488011"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03263"
                           xFract="0.00420176"
                           y3="0.03625"
                           yFract="0.0046679"
                           z3="8.44561"
                           zFract="0.32504869"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8065"
                           xFract="0.23262252"
                           y3="2.01309"
                           yFract="0.25922506"
                           z3="11.0079"
                           zFract="0.4236643"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01465"
                           xFract="0.25942594"
                           y3="5.89951"
                           yFract="0.75967833"
                           z3="11.24481"
                           zFract="0.43278232"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88257"
                           xFract="0.49995751"
                           y3="3.82722"
                           yFract="0.4928301"
                           z3="10.9712"
                           zFract="0.42225181"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02273"
                           xFract="0.00292694"
                           y3="4.18186"
                           yFract="0.538497"
                           z3="11.1861"
                           zFract="0.43052273"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98014"
                           xFract="0.2549821"
                           y3="3.88345"
                           yFract="0.50007082"
                           z3="11.24975"
                           zFract="0.43297245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90482"
                           xFract="0.24528316"
                           y3="3.89022"
                           yFract="0.50094259"
                           z3="6.80772"
                           zFract="0.26201073"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.77996"
                           xFract="0.22920498"
                           y3="0.01936"
                           yFract="0.00249298"
                           z3="7.08104"
                           zFract="0.27253008"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73607"
                           xFract="0.73863221"
                           y3="3.65809"
                           yFract="0.47105128"
                           z3="6.93067"
                           zFract="0.26674274"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86451"
                           xFract="0.75517139"
                           y3="7.72542"
                           yFract="0.99480028"
                           z3="6.84828"
                           zFract="0.26357177"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6738"
                           xFract="0.47307425"
                           y3="2.10844"
                           yFract="0.27150326"
                           z3="9.60034"
                           zFract="0.36949112"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73703"
                           xFract="0.48121636"
                           y3="5.7344"
                           yFract="0.73841716"
                           z3="9.93885"
                           zFract="0.38251946"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.70499"
                           xFract="0.99216951"
                           y3="2.29808"
                           yFract="0.29592315"
                           z3="9.70426"
                           zFract="0.37349072"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.03996"
                           xFract="0.00514564"
                           y3="5.95578"
                           yFract="0.76692421"
                           z3="9.93027"
                           zFract="0.38218923"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9317"
                           xFract="0.2487445"
                           y3="1.9284"
                           yFract="0.24831955"
                           z3="5.74565"
                           zFract="0.22113453"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9043"
                           xFract="0.2452162"
                           y3="5.74328"
                           yFract="0.73956064"
                           z3="5.4192"
                           zFract="0.20857035"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8637"
                           xFract="0.75506709"
                           y3="1.92407"
                           yFract="0.24776198"
                           z3="5.58187"
                           zFract="0.21483108"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69596"
                           xFract="0.73346725"
                           y3="5.53233"
                           yFract="0.71239666"
                           z3="5.50066"
                           zFract="0.21170553"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90425"
                           xFract="0.50274923"
                           y3="3.72341"
                           yFract="0.47946252"
                           z3="5.50842"
                           zFract="0.21200419"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82992"
                           xFract="0.49317778"
                           y3="7.73769"
                           yFract="0.99638028"
                           z3="5.61275"
                           zFract="0.21601957"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02769"
                           xFract="0.00356563"
                           y3="3.68782"
                           yFract="0.4748796"
                           z3="5.46363"
                           zFract="0.21028034"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67205"
                           xFract="0.98792784"
                           y3="7.67924"
                           yFract="0.98885369"
                           z3="5.52051"
                           zFract="0.2124695"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84097"
                           xFract="0.23706122"
                           y3="2.12704"
                           yFract="0.27389837"
                           z3="8.25685"
                           zFract="0.31778382"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71073"
                           xFract="0.22029025"
                           y3="5.61147"
                           yFract="0.7225875"
                           z3="8.35696"
                           zFract="0.32163679"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70057"
                           xFract="0.73406088"
                           y3="1.92873"
                           yFract="0.24836205"
                           z3="8.41923"
                           zFract="0.32403339"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.6510"
                           xFract="0.72767777"
                           y3="6.57483"
                           yFract="0.84663911"
                           z3="10.04196"
                           zFract="0.38648788"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.77629"
                           xFract="0.48627186"
                           y3="4.04766"
                           yFract="0.5212161"
                           z3="8.33431"
                           zFract="0.32076505"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61044"
                           xFract="0.4649154"
                           y3="0.01567"
                           yFract="0.00201782"
                           z3="8.63329"
                           zFract="0.33227198"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.21493"
                           xFract="0.92906462"
                           y3="4.25395"
                           yFract="0.54778001"
                           z3="8.43968"
                           zFract="0.32482046"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02303"
                           xFract="0.00296557"
                           y3="0.04185"
                           yFract="0.00538901"
                           z3="8.43968"
                           zFract="0.32482046"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.81582"
                           xFract="0.23382266"
                           y3="2.01108"
                           yFract="0.25896624"
                           z3="10.99967"
                           zFract="0.42334755"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00774"
                           xFract="0.25853615"
                           y3="5.90349"
                           yFract="0.76019084"
                           z3="11.24882"
                           zFract="0.43293666"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88869"
                           xFract="0.50074558"
                           y3="3.83425"
                           yFract="0.49373535"
                           z3="10.97282"
                           zFract="0.42231416"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01865"
                           xFract="0.00240156"
                           y3="4.17256"
                           yFract="0.53729944"
                           z3="11.17477"
                           zFract="0.43008667"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98056"
                           xFract="0.25503618"
                           y3="3.87814"
                           yFract="0.49938706"
                           z3="11.24795"
                           zFract="0.43290317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90654"
                           xFract="0.24550465"
                           y3="3.88994"
                           yFract="0.50090654"
                           z3="6.80804"
                           zFract="0.26202305"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.77997"
                           xFract="0.22920626"
                           y3="0.01973"
                           yFract="0.00254063"
                           z3="7.08067"
                           zFract="0.27251584"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73579"
                           xFract="0.73859615"
                           y3="3.66388"
                           yFract="0.47179685"
                           z3="6.93224"
                           zFract="0.26680317"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86621"
                           xFract="0.7553903"
                           y3="7.72574"
                           yFract="0.99484148"
                           z3="6.85454"
                           zFract="0.26381271"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67352"
                           xFract="0.47303819"
                           y3="2.11098"
                           yFract="0.27183033"
                           z3="9.60207"
                           zFract="0.3695577"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73754"
                           xFract="0.48128203"
                           y3="5.73549"
                           yFract="0.73855752"
                           z3="9.93772"
                           zFract="0.38247596"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.70665"
                           xFract="0.99238327"
                           y3="2.2978"
                           yFract="0.29588709"
                           z3="9.70453"
                           zFract="0.37350111"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04147"
                           xFract="0.00534008"
                           y3="5.95486"
                           yFract="0.76680574"
                           z3="9.9309"
                           zFract="0.38221348"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93179"
                           xFract="0.24875608"
                           y3="1.93039"
                           yFract="0.24857581"
                           z3="5.74157"
                           zFract="0.2209775"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90776"
                           xFract="0.24566175"
                           y3="5.74138"
                           yFract="0.73931598"
                           z3="5.42264"
                           zFract="0.20870275"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85207"
                           xFract="0.7535695"
                           y3="1.9256"
                           yFract="0.247959"
                           z3="5.57889"
                           zFract="0.21471639"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69591"
                           xFract="0.73346082"
                           y3="5.53405"
                           yFract="0.71261815"
                           z3="5.50446"
                           zFract="0.21185178"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90456"
                           xFract="0.50278915"
                           y3="3.72383"
                           yFract="0.4795166"
                           z3="5.50448"
                           zFract="0.21185255"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81915"
                           xFract="0.49179093"
                           y3="7.73646"
                           yFract="0.9962219"
                           z3="5.60589"
                           zFract="0.21575554"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03856"
                           xFract="0.00496536"
                           y3="3.68756"
                           yFract="0.47484612"
                           z3="5.46283"
                           zFract="0.21024955"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67897"
                           xFract="0.98881892"
                           y3="7.67677"
                           yFract="0.98853563"
                           z3="5.52009"
                           zFract="0.21245333"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84069"
                           xFract="0.23702516"
                           y3="2.12517"
                           yFract="0.27365758"
                           z3="8.25246"
                           zFract="0.31761487"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70988"
                           xFract="0.22018079"
                           y3="5.61671"
                           yFract="0.72326225"
                           z3="8.36409"
                           zFract="0.3219112"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69061"
                           xFract="0.73277834"
                           y3="1.93895"
                           yFract="0.24967808"
                           z3="8.42334"
                           zFract="0.32419157"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65133"
                           xFract="0.72772026"
                           y3="6.57898"
                           yFract="0.8471735"
                           z3="10.04557"
                           zFract="0.38662682"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.77136"
                           xFract="0.48563702"
                           y3="4.04352"
                           yFract="0.52068299"
                           z3="8.32807"
                           zFract="0.32052489"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61464"
                           xFract="0.46545623"
                           y3="0.00861"
                           yFract="0.00110871"
                           z3="8.6252"
                           zFract="0.33196062"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.20258"
                           xFract="0.92747431"
                           y3="4.25905"
                           yFract="0.54843674"
                           z3="8.43795"
                           zFract="0.32475387"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01369"
                           xFract="0.00176286"
                           y3="0.04731"
                           yFract="0.0060921"
                           z3="8.43388"
                           zFract="0.32459723"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.82551"
                           xFract="0.23507044"
                           y3="2.00882"
                           yFract="0.25867522"
                           z3="10.99141"
                           zFract="0.42302964"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00082"
                           xFract="0.25764506"
                           y3="5.90744"
                           yFract="0.76069948"
                           z3="11.25247"
                           zFract="0.43307714"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89506"
                           xFract="0.50156584"
                           y3="3.84066"
                           yFract="0.49456077"
                           z3="10.97484"
                           zFract="0.42239191"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0147"
                           xFract="0.00189292"
                           y3="4.16312"
                           yFract="0.53608385"
                           z3="11.16342"
                           zFract="0.42964984"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98081"
                           xFract="0.25506838"
                           y3="3.87303"
                           yFract="0.49872904"
                           z3="11.24634"
                           zFract="0.43284121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90825"
                           xFract="0.24572484"
                           y3="3.88971"
                           yFract="0.50087692"
                           z3="6.80838"
                           zFract="0.26203613"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78008"
                           xFract="0.22922043"
                           y3="0.02006"
                           yFract="0.00258312"
                           z3="7.08029"
                           zFract="0.27250121"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73548"
                           xFract="0.73855623"
                           y3="3.66963"
                           yFract="0.47253728"
                           z3="6.93373"
                           zFract="0.26686051"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86778"
                           xFract="0.75559247"
                           y3="7.72606"
                           yFract="0.99488269"
                           z3="6.86079"
                           zFract="0.26405325"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67321"
                           xFract="0.47299827"
                           y3="2.11342"
                           yFract="0.27214453"
                           z3="9.60377"
                           zFract="0.36962313"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7380"
                           xFract="0.48134127"
                           y3="5.73663"
                           yFract="0.73870432"
                           z3="9.93654"
                           zFract="0.38243055"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.70827"
                           xFract="0.99259188"
                           y3="2.29749"
                           yFract="0.29584718"
                           z3="9.70482"
                           zFract="0.37351227"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04298"
                           xFract="0.00553452"
                           y3="5.95391"
                           yFract="0.76668341"
                           z3="9.93153"
                           zFract="0.38223773"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93178"
                           xFract="0.2487548"
                           y3="1.9318"
                           yFract="0.24875737"
                           z3="5.73662"
                           zFract="0.22078699"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91106"
                           xFract="0.24608669"
                           y3="5.7396"
                           yFract="0.73908677"
                           z3="5.42633"
                           zFract="0.20884477"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84051"
                           xFract="0.75208092"
                           y3="1.92674"
                           yFract="0.2481058"
                           z3="5.57555"
                           zFract="0.21458784"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69631"
                           xFract="0.73351232"
                           y3="5.53635"
                           yFract="0.71291432"
                           z3="5.50844"
                           zFract="0.21200496"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90425"
                           xFract="0.50274923"
                           y3="3.72436"
                           yFract="0.47958485"
                           z3="5.50054"
                           zFract="0.21170091"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80844"
                           xFract="0.49041181"
                           y3="7.73519"
                           yFract="0.99605836"
                           z3="5.59876"
                           zFract="0.21548113"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04906"
                           xFract="0.00631744"
                           y3="3.68792"
                           yFract="0.47489248"
                           z3="5.46231"
                           zFract="0.21022954"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68632"
                           xFract="0.98976538"
                           y3="7.67432"
                           yFract="0.98822014"
                           z3="5.51942"
                           zFract="0.21242755"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84019"
                           xFract="0.23696078"
                           y3="2.12336"
                           yFract="0.2734245"
                           z3="8.24835"
                           zFract="0.31745668"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70914"
                           xFract="0.2200855"
                           y3="5.62246"
                           yFract="0.72400268"
                           z3="8.37113"
                           zFract="0.32218215"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68052"
                           xFract="0.73147905"
                           y3="1.94905"
                           yFract="0.25097865"
                           z3="8.42739"
                           zFract="0.32434745"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65241"
                           xFract="0.72785933"
                           y3="6.58305"
                           yFract="0.8476976"
                           z3="10.04932"
                           zFract="0.38677115"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76715"
                           xFract="0.4850949"
                           y3="4.03921"
                           yFract="0.520128"
                           z3="8.32153"
                           zFract="0.32027318"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61837"
                           xFract="0.46593654"
                           y3="0.00175"
                           yFract="0.00022535"
                           z3="8.61704"
                           zFract="0.33164656"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.19059"
                           xFract="0.92593036"
                           y3="4.26411"
                           yFract="0.54908831"
                           z3="8.43607"
                           zFract="0.32468152"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00462"
                           xFract="0.00059492"
                           y3="0.0526"
                           yFract="0.00677329"
                           z3="8.42824"
                           zFract="0.32438016"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.83551"
                           xFract="0.23635813"
                           y3="2.0063"
                           yFract="0.25835072"
                           z3="10.98319"
                           zFract="0.42271328"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9939"
                           xFract="0.25675397"
                           y3="5.91131"
                           yFract="0.76119782"
                           z3="11.25573"
                           zFract="0.4332026"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90163"
                           xFract="0.50241186"
                           y3="3.84645"
                           yFract="0.49530634"
                           z3="10.97724"
                           zFract="0.42248428"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01092"
                           xFract="0.00140617"
                           y3="4.15356"
                           yFract="0.53485282"
                           z3="11.15212"
                           zFract="0.42921494"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98091"
                           xFract="0.25508125"
                           y3="3.86816"
                           yFract="0.49810193"
                           z3="11.24494"
                           zFract="0.43278733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s10s13;s11s15;s10;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90995"
                           xFract="0.24594375"
                           y3="3.88952"
                           yFract="0.50085246"
                           z3="6.80872"
                           zFract="0.26204922"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78029"
                           xFract="0.22924747"
                           y3="0.02036"
                           yFract="0.00262175"
                           z3="7.07989"
                           zFract="0.27248582"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73514"
                           xFract="0.73851245"
                           y3="3.67533"
                           yFract="0.47327127"
                           z3="6.93513"
                           zFract="0.2669144"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86921"
                           xFract="0.75577661"
                           y3="7.72637"
                           yFract="0.99492261"
                           z3="6.86703"
                           zFract="0.26429341"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67287"
                           xFract="0.47295449"
                           y3="2.11576"
                           yFract="0.27244585"
                           z3="9.60542"
                           zFract="0.36968664"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73839"
                           xFract="0.48139149"
                           y3="5.73784"
                           yFract="0.73886013"
                           z3="9.93531"
                           zFract="0.38238321"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.70986"
                           xFract="0.99279662"
                           y3="2.29716"
                           yFract="0.29580468"
                           z3="9.70512"
                           zFract="0.37352382"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04446"
                           xFract="0.0057251"
                           y3="5.95296"
                           yFract="0.76656108"
                           z3="9.93215"
                           zFract="0.38226159"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93165"
                           xFract="0.24873806"
                           y3="1.93264"
                           yFract="0.24886554"
                           z3="5.73087"
                           zFract="0.22056569"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91419"
                           xFract="0.24648974"
                           y3="5.73791"
                           yFract="0.73886914"
                           z3="5.43028"
                           zFract="0.20899679"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8291"
                           xFract="0.75061166"
                           y3="1.9275"
                           yFract="0.24820366"
                           z3="5.5719"
                           zFract="0.21444736"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69716"
                           xFract="0.73362178"
                           y3="5.53921"
                           yFract="0.7132826"
                           z3="5.51262"
                           zFract="0.21216583"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90332"
                           xFract="0.50262948"
                           y3="3.72503"
                           yFract="0.47967112"
                           z3="5.49662"
                           zFract="0.21155004"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79784"
                           xFract="0.48904685"
                           y3="7.73389"
                           yFract="0.99589096"
                           z3="5.59141"
                           zFract="0.21519825"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05911"
                           xFract="0.00761158"
                           y3="3.68885"
                           yFract="0.47501223"
                           z3="5.46205"
                           zFract="0.21021953"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69401"
                           xFract="0.99075562"
                           y3="7.6719"
                           yFract="0.98790852"
                           z3="5.51854"
                           zFract="0.21239368"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8395"
                           xFract="0.23687193"
                           y3="2.1216"
                           yFract="0.27319787"
                           z3="8.24457"
                           zFract="0.3173112"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7085"
                           xFract="0.22000309"
                           y3="5.62867"
                           yFract="0.72480234"
                           z3="8.37809"
                           zFract="0.32245002"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67034"
                           xFract="0.73016817"
                           y3="1.95897"
                           yFract="0.25225605"
                           z3="8.43139"
                           zFract="0.3245014"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65421"
                           xFract="0.72809112"
                           y3="6.58705"
                           yFract="0.84821268"
                           z3="10.05323"
                           zFract="0.38692163"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76364"
                           xFract="0.48464292"
                           y3="4.03475"
                           yFract="0.51955368"
                           z3="8.31477"
                           zFract="0.32001301"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62163"
                           xFract="0.46635633"
                           y3="7.76092"
                           yFract="0.9993716"
                           z3="8.60885"
                           zFract="0.33133135"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.17904"
                           xFract="0.92444307"
                           y3="4.26913"
                           yFract="0.54973473"
                           z3="8.4341"
                           zFract="0.3246057"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.76166"
                           xFract="0.99946689"
                           y3="0.05769"
                           yFract="0.00742873"
                           z3="8.42277"
                           zFract="0.32416964"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.84579"
                           xFract="0.23768189"
                           y3="2.00353"
                           yFract="0.25799403"
                           z3="10.97503"
                           zFract="0.42239922"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98701"
                           xFract="0.25586675"
                           y3="5.91504"
                           yFract="0.76167813"
                           z3="11.25858"
                           zFract="0.43331229"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90835"
                           xFract="0.50327719"
                           y3="3.85162"
                           yFract="0.49597208"
                           z3="10.98001"
                           zFract="0.42259089"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00732"
                           xFract="0.00094259"
                           y3="4.14394"
                           yFract="0.53361405"
                           z3="11.14094"
                           zFract="0.42878465"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98085"
                           xFract="0.25507353"
                           y3="3.86353"
                           yFract="0.49750573"
                           z3="11.24373"
                           zFract="0.43274076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4O1OO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91163"
                           xFract="0.24616009"
                           y3="3.88938"
                           yFract="0.50083443"
                           z3="6.80906"
                           zFract="0.2620623"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78059"
                           xFract="0.2292861"
                           y3="0.02063"
                           yFract="0.00265652"
                           z3="7.07946"
                           zFract="0.27246927"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73477"
                           xFract="0.73846481"
                           y3="3.68096"
                           yFract="0.47399624"
                           z3="6.93643"
                           zFract="0.26696443"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8705"
                           xFract="0.75594272"
                           y3="7.72669"
                           yFract="0.99496382"
                           z3="6.87324"
                           zFract="0.26453242"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6725"
                           xFract="0.47290685"
                           y3="2.11799"
                           yFract="0.27273301"
                           z3="9.60703"
                           zFract="0.3697486"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73873"
                           xFract="0.48143527"
                           y3="5.7391"
                           yFract="0.73902238"
                           z3="9.93403"
                           zFract="0.38233395"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.71139"
                           xFract="0.99299364"
                           y3="2.29682"
                           yFract="0.2957609"
                           z3="9.70543"
                           zFract="0.37353575"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04593"
                           xFract="0.00591439"
                           y3="5.9520"
                           yFract="0.76643746"
                           z3="9.93277"
                           zFract="0.38228545"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93141"
                           xFract="0.24870715"
                           y3="1.93292"
                           yFract="0.24890159"
                           z3="5.72435"
                           zFract="0.22031475"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91712"
                           xFract="0.24686703"
                           y3="5.73633"
                           yFract="0.73866569"
                           z3="5.43444"
                           zFract="0.2091569"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81791"
                           xFract="0.74917072"
                           y3="1.92788"
                           yFract="0.24825259"
                           z3="5.5680"
                           zFract="0.21429726"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69845"
                           xFract="0.73378789"
                           y3="5.54263"
                           yFract="0.71372299"
                           z3="5.51699"
                           zFract="0.21233402"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90179"
                           xFract="0.50243246"
                           y3="3.72586"
                           yFract="0.479778"
                           z3="5.49277"
                           zFract="0.21140186"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78739"
                           xFract="0.4877012"
                           y3="7.73253"
                           yFract="0.99571583"
                           z3="5.58389"
                           zFract="0.21490882"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06866"
                           xFract="0.00884133"
                           y3="3.69035"
                           yFract="0.47520539"
                           z3="5.46206"
                           zFract="0.21021992"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70199"
                           xFract="0.9917832"
                           y3="7.66954"
                           yFract="0.98760463"
                           z3="5.51747"
                           zFract="0.2123525"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83863"
                           xFract="0.2367599"
                           y3="2.1199"
                           yFract="0.27297896"
                           z3="8.24115"
                           zFract="0.31717957"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70795"
                           xFract="0.21993227"
                           y3="5.63531"
                           yFract="0.72565737"
                           z3="8.38499"
                           zFract="0.32271559"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66014"
                           xFract="0.72885472"
                           y3="1.96871"
                           yFract="0.25351026"
                           z3="8.43536"
                           zFract="0.32465419"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65669"
                           xFract="0.72841047"
                           y3="6.59098"
                           yFract="0.84871874"
                           z3="10.05727"
                           zFract="0.38707712"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76083"
                           xFract="0.48428108"
                           y3="4.03021"
                           yFract="0.51896907"
                           z3="8.30785"
                           zFract="0.31974668"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62445"
                           xFract="0.46671946"
                           y3="7.75454"
                           yFract="0.99855005"
                           z3="8.60065"
                           zFract="0.33101576"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.16796"
                           xFract="0.9230163"
                           y3="4.27414"
                           yFract="0.55037987"
                           z3="8.43208"
                           zFract="0.32452795"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75319"
                           xFract="0.99837621"
                           y3="0.06258"
                           yFract="0.00805841"
                           z3="8.41751"
                           zFract="0.32396719"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.8563"
                           xFract="0.23903526"
                           y3="2.00051"
                           yFract="0.25760514"
                           z3="10.96697"
                           zFract="0.42208901"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98021"
                           xFract="0.25499111"
                           y3="5.91861"
                           yFract="0.76213784"
                           z3="11.2610"
                           zFract="0.43340543"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91518"
                           xFract="0.50415669"
                           y3="3.85617"
                           yFract="0.49655799"
                           z3="10.98314"
                           zFract="0.42271135"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00394"
                           xFract="0.00050735"
                           y3="4.13426"
                           yFract="0.53236756"
                           z3="11.12992"
                           zFract="0.42836052"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98065"
                           xFract="0.25504777"
                           y3="3.85916"
                           yFract="0.49694301"
                           z3="11.24271"
                           zFract="0.4327015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91331"
                           xFract="0.24637642"
                           y3="3.88928"
                           yFract="0.50082155"
                           z3="6.8094"
                           zFract="0.26207539"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78098"
                           xFract="0.22933632"
                           y3="0.02086"
                           yFract="0.00268614"
                           z3="7.0790"
                           zFract="0.27245156"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73436"
                           xFract="0.73841201"
                           y3="3.68653"
                           yFract="0.47471349"
                           z3="6.93763"
                           zFract="0.26701061"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87165"
                           xFract="0.75609081"
                           y3="7.7270"
                           yFract="0.99500373"
                           z3="6.8794"
                           zFract="0.2647695"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67212"
                           xFract="0.47285792"
                           y3="2.12011"
                           yFract="0.273006"
                           z3="9.60859"
                           zFract="0.36980864"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73901"
                           xFract="0.48147132"
                           y3="5.74042"
                           yFract="0.73919236"
                           z3="9.9327"
                           zFract="0.38228276"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.71288"
                           xFract="0.99318551"
                           y3="2.29644"
                           yFract="0.29571197"
                           z3="9.70574"
                           zFract="0.37354768"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04737"
                           xFract="0.00609982"
                           y3="5.95104"
                           yFract="0.76631384"
                           z3="9.93338"
                           zFract="0.38230893"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93105"
                           xFract="0.24866079"
                           y3="1.93266"
                           yFract="0.24886811"
                           z3="5.71713"
                           zFract="0.22003687"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91986"
                           xFract="0.24721986"
                           y3="5.73485"
                           yFract="0.73847511"
                           z3="5.43884"
                           zFract="0.20932624"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8070"
                           xFract="0.74776585"
                           y3="1.92788"
                           yFract="0.24825259"
                           z3="5.56391"
                           zFract="0.21413985"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70018"
                           xFract="0.73401066"
                           y3="5.54658"
                           yFract="0.71423163"
                           z3="5.52153"
                           zFract="0.21250876"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8997"
                           xFract="0.50216333"
                           y3="3.72687"
                           yFract="0.47990806"
                           z3="5.48899"
                           zFract="0.21125638"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77715"
                           xFract="0.4863826"
                           y3="7.73112"
                           yFract="0.99553427"
                           z3="5.57624"
                           zFract="0.2146144"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07766"
                           xFract="0.01000026"
                           y3="3.6924"
                           yFract="0.47546937"
                           z3="5.46232"
                           zFract="0.21022992"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7102"
                           xFract="0.9928404"
                           y3="7.66724"
                           yFract="0.98730846"
                           z3="5.51623"
                           zFract="0.21230477"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83758"
                           xFract="0.23662469"
                           y3="2.11824"
                           yFract="0.2727652"
                           z3="8.23809"
                           zFract="0.3170618"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70748"
                           xFract="0.21987175"
                           y3="5.64233"
                           yFract="0.72656133"
                           z3="8.39183"
                           zFract="0.32297884"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64998"
                           xFract="0.72754642"
                           y3="1.9782"
                           yFract="0.25473229"
                           z3="8.4393"
                           zFract="0.32480583"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.6598"
                           xFract="0.72881094"
                           y3="6.5948"
                           yFract="0.84921064"
                           z3="10.06142"
                           zFract="0.38723684"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.7587"
                           xFract="0.4840068"
                           y3="4.02561"
                           yFract="0.51837673"
                           z3="8.30083"
                           zFract="0.3194765"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62685"
                           xFract="0.46702851"
                           y3="7.74841"
                           yFract="0.99776069"
                           z3="8.59248"
                           zFract="0.33070132"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.15745"
                           xFract="0.92166293"
                           y3="4.27912"
                           yFract="0.55102114"
                           z3="8.43003"
                           zFract="0.32444905"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74504"
                           xFract="0.99732674"
                           y3="0.06725"
                           yFract="0.00865976"
                           z3="8.4125"
                           zFract="0.32377437"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.86698"
                           xFract="0.24041052"
                           y3="1.99724"
                           yFract="0.25718406"
                           z3="10.95902"
                           zFract="0.42178304"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97354"
                           xFract="0.25413222"
                           y3="5.92198"
                           yFract="0.76257179"
                           z3="11.26298"
                           zFract="0.43348164"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92206"
                           xFract="0.50504262"
                           y3="3.86013"
                           yFract="0.49706791"
                           z3="10.98661"
                           zFract="0.4228449"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00081"
                           xFract="0.0001043"
                           y3="4.12454"
                           yFract="0.53111592"
                           z3="11.11912"
                           zFract="0.42794486"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98032"
                           xFract="0.25500528"
                           y3="3.85506"
                           yFract="0.49641505"
                           z3="11.24189"
                           zFract="0.43266994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91498"
                           xFract="0.24659147"
                           y3="3.88922"
                           yFract="0.50081382"
                           z3="6.80972"
                           zFract="0.2620877"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78146"
                           xFract="0.22939813"
                           y3="0.02105"
                           yFract="0.0027106"
                           z3="7.07851"
                           zFract="0.2724327"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7339"
                           xFract="0.73835278"
                           y3="3.69202"
                           yFract="0.47542043"
                           z3="6.93871"
                           zFract="0.26705218"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87267"
                           xFract="0.75622215"
                           y3="7.72732"
                           yFract="0.99504494"
                           z3="6.88551"
                           zFract="0.26500466"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67172"
                           xFract="0.47280641"
                           y3="2.12213"
                           yFract="0.27326612"
                           z3="9.61009"
                           zFract="0.36986637"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73923"
                           xFract="0.48149965"
                           y3="5.7418"
                           yFract="0.73937006"
                           z3="9.93133"
                           zFract="0.38223003"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.71432"
                           xFract="0.99337093"
                           y3="2.29604"
                           yFract="0.29566046"
                           z3="9.70605"
                           zFract="0.37355961"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.04879"
                           xFract="0.00628268"
                           y3="5.95008"
                           yFract="0.76619022"
                           z3="9.93398"
                           zFract="0.38233202"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93059"
                           xFract="0.24860156"
                           y3="1.93189"
                           yFract="0.24876896"
                           z3="5.70926"
                           zFract="0.21973398"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92238"
                           xFract="0.24754436"
                           y3="5.73348"
                           yFract="0.73829869"
                           z3="5.44345"
                           zFract="0.20950367"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79643"
                           xFract="0.74640475"
                           y3="1.92751"
                           yFract="0.24820495"
                           z3="5.55966"
                           zFract="0.21397628"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70232"
                           xFract="0.73428623"
                           y3="5.55104"
                           yFract="0.71480594"
                           z3="5.52623"
                           zFract="0.21268965"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89707"
                           xFract="0.50182467"
                           y3="3.72807"
                           yFract="0.48006258"
                           z3="5.48534"
                           zFract="0.2111159"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76717"
                           xFract="0.48509748"
                           y3="7.72967"
                           yFract="0.99534755"
                           z3="5.5685"
                           zFract="0.2143165"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08606"
                           xFract="0.01108192"
                           y3="3.6950"
                           yFract="0.47580417"
                           z3="5.46282"
                           zFract="0.21024917"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71858"
                           xFract="0.99391949"
                           y3="7.66503"
                           yFract="0.98702387"
                           z3="5.51487"
                           zFract="0.21225243"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83635"
                           xFract="0.2364663"
                           y3="2.11664"
                           yFract="0.27255917"
                           z3="8.23541"
                           zFract="0.31695866"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70709"
                           xFract="0.21982153"
                           y3="5.64969"
                           yFract="0.72750908"
                           z3="8.39859"
                           zFract="0.32323901"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63991"
                           xFract="0.72624971"
                           y3="1.98739"
                           yFract="0.25591568"
                           z3="8.4432"
                           zFract="0.32495593"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66349"
                           xFract="0.7292861"
                           y3="6.59849"
                           yFract="0.8496858"
                           z3="10.06567"
                           zFract="0.38740041"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.7572"
                           xFract="0.48381364"
                           y3="4.02103"
                           yFract="0.51778696"
                           z3="8.29377"
                           zFract="0.31920478"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62888"
                           xFract="0.46728991"
                           y3="7.74255"
                           yFract="0.9970061"
                           z3="8.58436"
                           zFract="0.3303888"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.14756"
                           xFract="0.9203894"
                           y3="4.28412"
                           yFract="0.55166499"
                           z3="8.42804"
                           zFract="0.32437246"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.73723"
                           xFract="0.99632105"
                           y3="0.07166"
                           yFract="0.00922764"
                           z3="8.40773"
                           zFract="0.32359079"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.87779"
                           xFract="0.24180252"
                           y3="1.99371"
                           yFract="0.25672951"
                           z3="10.95124"
                           zFract="0.42148361"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96704"
                           xFract="0.25329522"
                           y3="5.9251"
                           yFract="0.76297355"
                           z3="11.26453"
                           zFract="0.43354129"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92894"
                           xFract="0.50592856"
                           y3="3.86352"
                           yFract="0.49750444"
                           z3="10.99038"
                           zFract="0.42299"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.76376"
                           xFract="0.99973731"
                           y3="4.11478"
                           yFract="0.52985913"
                           z3="11.10858"
                           zFract="0.4275392"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97988"
                           xFract="0.25494862"
                           y3="3.85124"
                           yFract="0.49592315"
                           z3="11.24125"
                           zFract="0.43264531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91663"
                           xFract="0.24680394"
                           y3="3.88919"
                           yFract="0.50080996"
                           z3="6.81002"
                           zFract="0.26209925"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78203"
                           xFract="0.22947153"
                           y3="0.02122"
                           yFract="0.00273249"
                           z3="7.07797"
                           zFract="0.27241192"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7334"
                           xFract="0.73828839"
                           y3="3.69742"
                           yFract="0.47611579"
                           z3="6.93966"
                           zFract="0.26708874"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87355"
                           xFract="0.75633547"
                           y3="7.72765"
                           yFract="0.99508743"
                           z3="6.89156"
                           zFract="0.26523751"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67132"
                           xFract="0.4727549"
                           y3="2.12404"
                           yFract="0.27351207"
                           z3="9.61152"
                           zFract="0.36992141"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7394"
                           xFract="0.48152154"
                           y3="5.74322"
                           yFract="0.73955291"
                           z3="9.92991"
                           zFract="0.38217538"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7157"
                           xFract="0.99354864"
                           y3="2.29561"
                           yFract="0.29560509"
                           z3="9.70634"
                           zFract="0.37357077"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05019"
                           xFract="0.00646295"
                           y3="5.94913"
                           yFract="0.76606789"
                           z3="9.93457"
                           zFract="0.38235473"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93003"
                           xFract="0.24852945"
                           y3="1.93063"
                           yFract="0.24860671"
                           z3="5.70081"
                           zFract="0.21940876"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92468"
                           xFract="0.24784053"
                           y3="5.7322"
                           yFract="0.73813387"
                           z3="5.44827"
                           zFract="0.20968918"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78625"
                           xFract="0.74509387"
                           y3="1.92679"
                           yFract="0.24811224"
                           z3="5.55531"
                           zFract="0.21380886"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70488"
                           xFract="0.73461588"
                           y3="5.55599"
                           yFract="0.71544335"
                           z3="5.5311"
                           zFract="0.21287708"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89393"
                           xFract="0.50142033"
                           y3="3.72949"
                           yFract="0.48024544"
                           z3="5.48183"
                           zFract="0.21098081"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75747"
                           xFract="0.48384841"
                           y3="7.72818"
                           yFract="0.99515568"
                           z3="5.56071"
                           zFract="0.21401669"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0938"
                           xFract="0.0120786"
                           y3="3.69811"
                           yFract="0.47620464"
                           z3="5.46357"
                           zFract="0.21027803"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72705"
                           xFract="0.99501017"
                           y3="7.66292"
                           yFract="0.98675217"
                           z3="5.5134"
                           zFract="0.21219585"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83492"
                           xFract="0.23628216"
                           y3="2.11509"
                           yFract="0.27235958"
                           z3="8.2331"
                           zFract="0.31686975"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70679"
                           xFract="0.21978289"
                           y3="5.65736"
                           yFract="0.72849674"
                           z3="8.40527"
                           zFract="0.32349611"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62997"
                           xFract="0.72496974"
                           y3="1.99626"
                           yFract="0.25705787"
                           z3="8.44709"
                           zFract="0.32510565"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.6677"
                           xFract="0.72982822"
                           y3="6.60202"
                           yFract="0.85014036"
                           z3="10.06999"
                           zFract="0.38756668"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.75632"
                           xFract="0.48370033"
                           y3="4.01651"
                           yFract="0.51720492"
                           z3="8.28673"
                           zFract="0.31893382"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63058"
                           xFract="0.46750882"
                           y3="7.73694"
                           yFract="0.99628371"
                           z3="8.57632"
                           zFract="0.33007936"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.13834"
                           xFract="0.91920214"
                           y3="4.2891"
                           yFract="0.55230627"
                           z3="8.42614"
                           zFract="0.32429934"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.72978"
                           xFract="0.99536171"
                           y3="0.07584"
                           yFract="0.0097659"
                           z3="8.40323"
                           zFract="0.32341759"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.88867"
                           xFract="0.24320353"
                           y3="1.98995"
                           yFract="0.25624533"
                           z3="10.94366"
                           zFract="0.42119187"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96072"
                           xFract="0.25248139"
                           y3="5.92796"
                           yFract="0.76334183"
                           z3="11.26564"
                           zFract="0.43358401"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93577"
                           xFract="0.50680806"
                           y3="3.86639"
                           yFract="0.49787401"
                           z3="10.99441"
                           zFract="0.4231451"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.76121"
                           xFract="0.99940895"
                           y3="4.10503"
                           yFract="0.52860362"
                           z3="11.09837"
                           zFract="0.42714624"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97932"
                           xFract="0.25487651"
                           y3="3.8477"
                           yFract="0.49546731"
                           z3="11.24079"
                           zFract="0.4326276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91828"
                           xFract="0.24701641"
                           y3="3.8892"
                           yFract="0.50081125"
                           z3="6.81029"
                           zFract="0.26210964"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.7827"
                           xFract="0.2295578"
                           y3="0.02135"
                           yFract="0.00274923"
                           z3="7.07739"
                           zFract="0.2723896"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73284"
                           xFract="0.73821628"
                           y3="3.70275"
                           yFract="0.47680213"
                           z3="6.94049"
                           zFract="0.26712069"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8743"
                           xFract="0.75643205"
                           y3="7.72798"
                           yFract="0.99512993"
                           z3="6.89753"
                           zFract="0.26546727"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67091"
                           xFract="0.4727021"
                           y3="2.12584"
                           yFract="0.27374385"
                           z3="9.61288"
                           zFract="0.36997375"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73952"
                           xFract="0.481537"
                           y3="5.7447"
                           yFract="0.73974349"
                           z3="9.92845"
                           zFract="0.38211919"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.71703"
                           xFract="0.9937199"
                           y3="2.29514"
                           yFract="0.29554457"
                           z3="9.70662"
                           zFract="0.37358155"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05155"
                           xFract="0.00663808"
                           y3="5.94819"
                           yFract="0.76594684"
                           z3="9.93514"
                           zFract="0.38237667"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92937"
                           xFract="0.24844446"
                           y3="1.92893"
                           yFract="0.2483878"
                           z3="5.69182"
                           zFract="0.21906276"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92676"
                           xFract="0.24810837"
                           y3="5.73101"
                           yFract="0.73798063"
                           z3="5.45328"
                           zFract="0.209882"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77649"
                           xFract="0.74383708"
                           y3="1.92571"
                           yFract="0.24797316"
                           z3="5.5509"
                           zFract="0.21363913"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70784"
                           xFract="0.73499704"
                           y3="5.56142"
                           yFract="0.71614257"
                           z3="5.53613"
                           zFract="0.21307067"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8903"
                           xFract="0.5009529"
                           y3="3.73114"
                           yFract="0.48045791"
                           z3="5.47848"
                           zFract="0.21085188"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74806"
                           xFract="0.48263669"
                           y3="7.72664"
                           yFract="0.99495738"
                           z3="5.55292"
                           zFract="0.21371687"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10086"
                           xFract="0.01298772"
                           y3="3.7017"
                           yFract="0.47666692"
                           z3="5.46454"
                           zFract="0.21031536"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73557"
                           xFract="0.99610729"
                           y3="7.66091"
                           yFract="0.98649334"
                           z3="5.51187"
                           zFract="0.21213697"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8333"
                           xFract="0.23607355"
                           y3="2.11359"
                           yFract="0.27216642"
                           z3="8.23117"
                           zFract="0.31679547"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70655"
                           xFract="0.21975199"
                           y3="5.66529"
                           yFract="0.72951789"
                           z3="8.41186"
                           zFract="0.32374974"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62017"
                           xFract="0.7237078"
                           y3="2.00479"
                           yFract="0.25815627"
                           z3="8.45096"
                           zFract="0.32525459"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67237"
                           xFract="0.73042958"
                           y3="6.60537"
                           yFract="0.85057174"
                           z3="10.07439"
                           zFract="0.38773602"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.75605"
                           xFract="0.48366556"
                           y3="4.01213"
                           yFract="0.51664091"
                           z3="8.27977"
                           zFract="0.31866595"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63196"
                           xFract="0.46768652"
                           y3="7.73161"
                           yFract="0.99559736"
                           z3="8.56838"
                           zFract="0.32977377"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.12983"
                           xFract="0.91810631"
                           y3="4.29409"
                           yFract="0.55294883"
                           z3="8.42438"
                           zFract="0.3242316"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.72272"
                           xFract="0.9944526"
                           y3="0.07977"
                           yFract="0.01027196"
                           z3="8.39903"
                           zFract="0.32325595"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89954"
                           xFract="0.24460326"
                           y3="1.98598"
                           yFract="0.25573412"
                           z3="10.93635"
                           zFract="0.42091053"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95462"
                           xFract="0.2516959"
                           y3="5.93053"
                           yFract="0.76367277"
                           z3="11.26631"
                           zFract="0.4336098"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94251"
                           xFract="0.50767596"
                           y3="3.86876"
                           yFract="0.4981792"
                           z3="10.99867"
                           zFract="0.42330906"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75896"
                           xFract="0.99911922"
                           y3="4.09531"
                           yFract="0.52735198"
                           z3="11.08851"
                           zFract="0.42676676"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97866"
                           xFract="0.25479152"
                           y3="3.84443"
                           yFract="0.49504623"
                           z3="11.24052"
                           zFract="0.43261721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91992"
                           xFract="0.24722759"
                           y3="3.88925"
                           yFract="0.50081769"
                           z3="6.81054"
                           zFract="0.26211926"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78344"
                           xFract="0.22965309"
                           y3="0.02145"
                           yFract="0.00276211"
                           z3="7.07676"
                           zFract="0.27236535"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73223"
                           xFract="0.73813773"
                           y3="3.70799"
                           yFract="0.47747689"
                           z3="6.94118"
                           zFract="0.26714724"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87491"
                           xFract="0.7565106"
                           y3="7.72833"
                           yFract="0.995175"
                           z3="6.90343"
                           zFract="0.26569435"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67051"
                           xFract="0.4726506"
                           y3="2.12753"
                           yFract="0.27396147"
                           z3="9.61418"
                           zFract="0.37002379"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73958"
                           xFract="0.48154472"
                           y3="5.74623"
                           yFract="0.73994051"
                           z3="9.92696"
                           zFract="0.38206184"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7183"
                           xFract="0.99388344"
                           y3="2.29463"
                           yFract="0.29547889"
                           z3="9.70687"
                           zFract="0.37359117"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05289"
                           xFract="0.00681063"
                           y3="5.94727"
                           yFract="0.76582838"
                           z3="9.9357"
                           zFract="0.38239822"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9286"
                           xFract="0.24834531"
                           y3="1.9268"
                           yFract="0.24811352"
                           z3="5.68234"
                           zFract="0.2186979"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92862"
                           xFract="0.24834788"
                           y3="5.72992"
                           yFract="0.73784027"
                           z3="5.4585"
                           zFract="0.2100829"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76721"
                           xFract="0.7426421"
                           y3="1.9243"
                           yFract="0.2477916"
                           z3="5.54649"
                           zFract="0.2134694"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71117"
                           xFract="0.73542584"
                           y3="5.56732"
                           yFract="0.71690232"
                           z3="5.5413"
                           zFract="0.21326965"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88622"
                           xFract="0.50042752"
                           y3="3.73304"
                           yFract="0.48070257"
                           z3="5.47533"
                           zFract="0.21073064"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73899"
                           xFract="0.48146875"
                           y3="7.72506"
                           yFract="0.99475392"
                           z3="5.54514"
                           zFract="0.21341744"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10722"
                           xFract="0.01380669"
                           y3="3.70574"
                           yFract="0.47718715"
                           z3="5.46573"
                           zFract="0.21036116"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74409"
                           xFract="0.99720441"
                           y3="7.65903"
                           yFract="0.98625126"
                           z3="5.51031"
                           zFract="0.21207693"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83149"
                           xFract="0.23584048"
                           y3="2.11215"
                           yFract="0.27198099"
                           z3="8.22962"
                           zFract="0.31673582"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7064"
                           xFract="0.21973267"
                           y3="5.67345"
                           yFract="0.73056865"
                           z3="8.41839"
                           zFract="0.32400106"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61059"
                           xFract="0.72247418"
                           y3="2.01295"
                           yFract="0.25920704"
                           z3="8.45481"
                           zFract="0.32540277"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67744"
                           xFract="0.73108244"
                           y3="6.60857"
                           yFract="0.8509838"
                           z3="10.07884"
                           zFract="0.38790729"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.75633"
                           xFract="0.48370161"
                           y3="4.00793"
                           yFract="0.51610008"
                           z3="8.27295"
                           zFract="0.31840347"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63307"
                           xFract="0.46782946"
                           y3="7.72654"
                           yFract="0.9949445"
                           z3="8.56056"
                           zFract="0.3294728"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.12204"
                           xFract="0.9171032"
                           y3="4.2991"
                           yFract="0.55359396"
                           z3="8.4228"
                           zFract="0.32417079"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.71605"
                           xFract="0.99359371"
                           y3="0.08347"
                           yFract="0.01074841"
                           z3="8.39514"
                           zFract="0.32310623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91038"
                           xFract="0.24599912"
                           y3="1.98184"
                           yFract="0.25520101"
                           z3="10.92933"
                           zFract="0.42064035"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94875"
                           xFract="0.25094002"
                           y3="5.9328"
                           yFract="0.76396508"
                           z3="11.26654"
                           zFract="0.43361865"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94912"
                           xFract="0.50852713"
                           y3="3.87068"
                           yFract="0.49842643"
                           z3="11.00314"
                           zFract="0.4234811"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75704"
                           xFract="0.99887198"
                           y3="4.08566"
                           yFract="0.52610935"
                           z3="11.07907"
                           zFract="0.42640344"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97791"
                           xFract="0.25469494"
                           y3="3.84144"
                           yFract="0.49466121"
                           z3="11.24042"
                           zFract="0.43261336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92155"
                           xFract="0.24743748"
                           y3="3.88932"
                           yFract="0.5008267"
                           z3="6.81075"
                           zFract="0.26212735"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78427"
                           xFract="0.22975997"
                           y3="0.02153"
                           yFract="0.00277241"
                           z3="7.07607"
                           zFract="0.2723388"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73156"
                           xFract="0.73805146"
                           y3="3.71315"
                           yFract="0.47814134"
                           z3="6.94174"
                           zFract="0.2671688"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8754"
                           xFract="0.75657369"
                           y3="7.72868"
                           yFract="0.99522007"
                           z3="6.90926"
                           zFract="0.26591873"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67011"
                           xFract="0.47259909"
                           y3="2.12913"
                           yFract="0.2741675"
                           z3="9.6154"
                           zFract="0.37007074"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7396"
                           xFract="0.4815473"
                           y3="5.74781"
                           yFract="0.74014396"
                           z3="9.92542"
                           zFract="0.38200257"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.71951"
                           xFract="0.99403925"
                           y3="2.29407"
                           yFract="0.29540678"
                           z3="9.70709"
                           zFract="0.37359964"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05419"
                           xFract="0.00697803"
                           y3="5.94636"
                           yFract="0.7657112"
                           z3="9.93625"
                           zFract="0.38241939"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9277"
                           xFract="0.24822942"
                           y3="1.92429"
                           yFract="0.24779031"
                           z3="5.67242"
                           zFract="0.2183161"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93026"
                           xFract="0.24855907"
                           y3="5.72892"
                           yFract="0.7377115"
                           z3="5.46392"
                           zFract="0.2102915"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75843"
                           xFract="0.7415115"
                           y3="1.92256"
                           yFract="0.24756754"
                           z3="5.54212"
                           zFract="0.21330121"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71486"
                           xFract="0.735901"
                           y3="5.57366"
                           yFract="0.71771872"
                           z3="5.54664"
                           zFract="0.21347517"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88172"
                           xFract="0.49984805"
                           y3="3.7352"
                           yFract="0.48098071"
                           z3="5.47237"
                           zFract="0.21061672"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73026"
                           xFract="0.48034459"
                           y3="7.72343"
                           yFract="0.99454403"
                           z3="5.5374"
                           zFract="0.21311955"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11286"
                           xFract="0.01453295"
                           y3="3.7102"
                           yFract="0.47776147"
                           z3="5.46713"
                           zFract="0.21041505"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75254"
                           xFract="0.99829251"
                           y3="7.65728"
                           yFract="0.98602591"
                           z3="5.50871"
                           zFract="0.21201535"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8295"
                           xFract="0.23558423"
                           y3="2.11077"
                           yFract="0.27180329"
                           z3="8.22843"
                           zFract="0.31669002"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70633"
                           xFract="0.21972366"
                           y3="5.68181"
                           yFract="0.73164516"
                           z3="8.42485"
                           zFract="0.32424969"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60127"
                           xFract="0.72127405"
                           y3="2.02072"
                           yFract="0.26020758"
                           z3="8.45863"
                           zFract="0.32554979"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68284"
                           xFract="0.73177779"
                           y3="6.61158"
                           yFract="0.8513714"
                           z3="10.08336"
                           zFract="0.38808125"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.75715"
                           xFract="0.48380721"
                           y3="4.00394"
                           yFract="0.51558629"
                           z3="8.26628"
                           zFract="0.31814676"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63393"
                           xFract="0.4679402"
                           y3="7.72174"
                           yFract="0.99432641"
                           z3="8.55288"
                           zFract="0.32917722"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.11499"
                           xFract="0.91619537"
                           y3="4.30413"
                           yFract="0.55424168"
                           z3="8.42143"
                           zFract="0.32411806"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.70978"
                           xFract="0.99278632"
                           y3="0.08695"
                           yFract="0.01119653"
                           z3="8.39157"
                           zFract="0.32296883"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.92112"
                           xFract="0.24738211"
                           y3="1.97753"
                           yFract="0.25464601"
                           z3="10.92266"
                           zFract="0.42038364"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94311"
                           xFract="0.25021376"
                           y3="5.93473"
                           yFract="0.7642136"
                           z3="11.26636"
                           zFract="0.43361172"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.95558"
                           xFract="0.50935898"
                           y3="3.87221"
                           yFract="0.49862345"
                           z3="11.00777"
                           zFract="0.4236593"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75545"
                           xFract="0.99866723"
                           y3="4.07606"
                           yFract="0.52487316"
                           z3="11.07007"
                           zFract="0.42605705"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97708"
                           xFract="0.25458807"
                           y3="3.83872"
                           yFract="0.49431095"
                           z3="11.2405"
                           zFract="0.43261644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92318"
                           xFract="0.24764738"
                           y3="3.88943"
                           yFract="0.50084087"
                           z3="6.81092"
                           zFract="0.26213389"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78519"
                           xFract="0.22987844"
                           y3="0.02157"
                           yFract="0.00277756"
                           z3="7.07533"
                           zFract="0.27231032"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73083"
                           xFract="0.73795745"
                           y3="3.71824"
                           yFract="0.47879678"
                           z3="6.94215"
                           zFract="0.26718458"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87576"
                           xFract="0.75662005"
                           y3="7.72905"
                           yFract="0.99526771"
                           z3="6.91501"
                           zFract="0.26614003"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66973"
                           xFract="0.47255016"
                           y3="2.13062"
                           yFract="0.27435937"
                           z3="9.61655"
                           zFract="0.370115"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73957"
                           xFract="0.48154343"
                           y3="5.74944"
                           yFract="0.74035386"
                           z3="9.92386"
                           zFract="0.38194253"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72067"
                           xFract="0.99418862"
                           y3="2.29347"
                           yFract="0.29532952"
                           z3="9.70728"
                           zFract="0.37360695"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05547"
                           xFract="0.00714286"
                           y3="5.94547"
                           yFract="0.76559659"
                           z3="9.93678"
                           zFract="0.38243979"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92669"
                           xFract="0.24809936"
                           y3="1.92143"
                           yFract="0.24742203"
                           z3="5.66211"
                           zFract="0.2179193"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93167"
                           xFract="0.24874063"
                           y3="5.7280"
                           yFract="0.73759304"
                           z3="5.46954"
                           zFract="0.2105078"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75017"
                           xFract="0.74044786"
                           y3="1.92052"
                           yFract="0.24730485"
                           z3="5.53783"
                           zFract="0.2131361"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7189"
                           xFract="0.73642123"
                           y3="5.58043"
                           yFract="0.71859049"
                           z3="5.55215"
                           zFract="0.21368724"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87683"
                           xFract="0.49921837"
                           y3="3.73764"
                           yFract="0.48129491"
                           z3="5.46963"
                           zFract="0.21051127"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7219"
                           xFract="0.47926807"
                           y3="7.72175"
                           yFract="0.99432769"
                           z3="5.5297"
                           zFract="0.2128232"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11775"
                           xFract="0.01516264"
                           y3="3.71505"
                           yFract="0.478386"
                           z3="5.46875"
                           zFract="0.2104774"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76086"
                           xFract="0.99936388"
                           y3="7.65567"
                           yFract="0.98581859"
                           z3="5.50711"
                           zFract="0.21195377"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82733"
                           xFract="0.2353048"
                           y3="2.10946"
                           yFract="0.2716346"
                           z3="8.22758"
                           zFract="0.3166573"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70638"
                           xFract="0.2197301"
                           y3="5.6903"
                           yFract="0.73273842"
                           z3="8.43122"
                           zFract="0.32449485"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59225"
                           xFract="0.72011254"
                           y3="2.02809"
                           yFract="0.26115661"
                           z3="8.46242"
                           zFract="0.32569566"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68854"
                           xFract="0.73251178"
                           y3="6.61441"
                           yFract="0.85173582"
                           z3="10.08793"
                           zFract="0.38825714"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.75848"
                           xFract="0.48397847"
                           y3="4.00022"
                           yFract="0.51510727"
                           z3="8.25981"
                           zFract="0.31789775"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63458"
                           xFract="0.4680239"
                           y3="7.71718"
                           yFract="0.99373922"
                           z3="8.54532"
                           zFract="0.32888625"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.10868"
                           xFract="0.91538283"
                           y3="4.30921"
                           yFract="0.55489583"
                           z3="8.42032"
                           zFract="0.32407534"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.7039"
                           xFract="0.99202915"
                           y3="0.09023"
                           yFract="0.01161889"
                           z3="8.38831"
                           zFract="0.32284336"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.93173"
                           xFract="0.24874836"
                           y3="1.97306"
                           yFract="0.25407041"
                           z3="10.91636"
                           zFract="0.42014117"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93772"
                           xFract="0.24951969"
                           y3="5.93632"
                           yFract="0.76441835"
                           z3="11.26578"
                           zFract="0.4335894"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.96184"
                           xFract="0.51016508"
                           y3="3.87341"
                           yFract="0.49877798"
                           z3="11.01257"
                           zFract="0.42384403"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75419"
                           xFract="0.99850498"
                           y3="4.06654"
                           yFract="0.52364727"
                           z3="11.06158"
                           zFract="0.4257303"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97618"
                           xFract="0.25447217"
                           y3="3.83626"
                           yFract="0.49399418"
                           z3="11.24074"
                           zFract="0.43262568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92481"
                           xFract="0.24785727"
                           y3="3.88957"
                           yFract="0.50085889"
                           z3="6.81104"
                           zFract="0.26213851"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78618"
                           xFract="0.23000592"
                           y3="0.02158"
                           yFract="0.00277885"
                           z3="7.07452"
                           zFract="0.27227914"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73003"
                           xFract="0.73785444"
                           y3="3.72325"
                           yFract="0.47944191"
                           z3="6.94241"
                           zFract="0.26719458"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8760"
                           xFract="0.75665096"
                           y3="7.72943"
                           yFract="0.99531664"
                           z3="6.9207"
                           zFract="0.26635902"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66937"
                           xFract="0.4725038"
                           y3="2.13202"
                           yFract="0.27453965"
                           z3="9.61762"
                           zFract="0.37015618"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73951"
                           xFract="0.48153571"
                           y3="5.75113"
                           yFract="0.74057148"
                           z3="9.92225"
                           zFract="0.38188057"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72177"
                           xFract="0.99433027"
                           y3="2.29281"
                           yFract="0.29524453"
                           z3="9.70743"
                           zFract="0.37361273"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05671"
                           xFract="0.00730253"
                           y3="5.94461"
                           yFract="0.76548585"
                           z3="9.9373"
                           zFract="0.3824598"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92555"
                           xFract="0.24795256"
                           y3="1.91824"
                           yFract="0.24701125"
                           z3="5.65144"
                           zFract="0.21750864"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93286"
                           xFract="0.24889387"
                           y3="5.72717"
                           yFract="0.73748616"
                           z3="5.47534"
                           zFract="0.21073103"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74246"
                           xFract="0.73945505"
                           y3="1.91822"
                           yFract="0.24700868"
                           z3="5.53364"
                           zFract="0.21297484"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72326"
                           xFract="0.73698267"
                           y3="5.58762"
                           yFract="0.71951634"
                           z3="5.55782"
                           zFract="0.21390546"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87157"
                           xFract="0.49854104"
                           y3="3.74037"
                           yFract="0.48164645"
                           z3="5.46711"
                           zFract="0.21041428"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71389"
                           xFract="0.47823663"
                           y3="7.7200"
                           yFract="0.99410235"
                           z3="5.52208"
                           zFract="0.21252992"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1219"
                           xFract="0.01569703"
                           y3="3.72027"
                           yFract="0.47905818"
                           z3="5.47056"
                           zFract="0.21054706"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00323"
                           xFract="0.00041593"
                           y3="7.6542"
                           yFract="0.9856293"
                           z3="5.50555"
                           zFract="0.21189373"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82499"
                           xFract="0.23500348"
                           y3="2.10821"
                           yFract="0.27147364"
                           z3="8.22707"
                           zFract="0.31663767"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70656"
                           xFract="0.21975328"
                           y3="5.69888"
                           yFract="0.73384326"
                           z3="8.43749"
                           zFract="0.32473617"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58356"
                           xFract="0.71899354"
                           y3="2.03505"
                           yFract="0.26205285"
                           z3="8.46619"
                           zFract="0.32584075"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.69446"
                           xFract="0.7332741"
                           y3="6.61704"
                           yFract="0.85207448"
                           z3="10.09255"
                           zFract="0.38843495"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76028"
                           xFract="0.48421026"
                           y3="3.99681"
                           yFract="0.51466816"
                           z3="8.25357"
                           zFract="0.31765759"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63506"
                           xFract="0.46808571"
                           y3="7.71281"
                           yFract="0.99317649"
                           z3="8.53791"
                           zFract="0.32860106"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.1031"
                           xFract="0.9146643"
                           y3="4.31434"
                           yFract="0.55555641"
                           z3="8.41947"
                           zFract="0.32404263"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.69843"
                           xFract="0.99132478"
                           y3="0.09329"
                           yFract="0.01201293"
                           z3="8.38538"
                           zFract="0.3227306"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94215"
                           xFract="0.25009014"
                           y3="1.96846"
                           yFract="0.25347807"
                           z3="10.91044"
                           zFract="0.41991333"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93258"
                           xFract="0.24885781"
                           y3="5.93756"
                           yFract="0.76457802"
                           z3="11.26482"
                           zFract="0.43355245"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.96787"
                           xFract="0.51094156"
                           y3="3.87432"
                           yFract="0.49889516"
                           z3="11.01749"
                           zFract="0.42403339"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75329"
                           xFract="0.99838909"
                           y3="4.05714"
                           yFract="0.52243684"
                           z3="11.05361"
                           zFract="0.42542355"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9752"
                           xFract="0.25434598"
                           y3="3.83405"
                           yFract="0.4937096"
                           z3="11.24114"
                           zFract="0.43264108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92643"
                           xFract="0.24806588"
                           y3="3.88973"
                           yFract="0.5008795"
                           z3="6.81112"
                           zFract="0.26214159"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78726"
                           xFract="0.23014499"
                           y3="0.02157"
                           yFract="0.00277756"
                           z3="7.07364"
                           zFract="0.27224527"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72917"
                           xFract="0.7377437"
                           y3="3.72819"
                           yFract="0.48007803"
                           z3="6.94253"
                           zFract="0.2671992"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87612"
                           xFract="0.75666641"
                           y3="7.72983"
                           yFract="0.99536815"
                           z3="6.92632"
                           zFract="0.26657532"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66902"
                           xFract="0.47245873"
                           y3="2.13332"
                           yFract="0.27470705"
                           z3="9.61862"
                           zFract="0.37019467"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73941"
                           xFract="0.48152283"
                           y3="5.75286"
                           yFract="0.74079425"
                           z3="9.92061"
                           zFract="0.38181745"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72281"
                           xFract="0.99446419"
                           y3="2.29209"
                           yFract="0.29515182"
                           z3="9.70754"
                           zFract="0.37361696"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.05792"
                           xFract="0.00745834"
                           y3="5.94376"
                           yFract="0.76537639"
                           z3="9.9378"
                           zFract="0.38247904"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92426"
                           xFract="0.24778645"
                           y3="1.91476"
                           yFract="0.24656314"
                           z3="5.64043"
                           zFract="0.2170849"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93383"
                           xFract="0.24901877"
                           y3="5.72644"
                           yFract="0.73739216"
                           z3="5.48134"
                           zFract="0.21096195"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7353"
                           xFract="0.73853306"
                           y3="1.91566"
                           yFract="0.24667903"
                           z3="5.52959"
                           zFract="0.21281896"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72791"
                           xFract="0.73758145"
                           y3="5.59519"
                           yFract="0.72049113"
                           z3="5.56368"
                           zFract="0.214131"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86598"
                           xFract="0.49782122"
                           y3="3.74339"
                           yFract="0.48203533"
                           z3="5.46482"
                           zFract="0.21032614"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70623"
                           xFract="0.47725025"
                           y3="7.71819"
                           yFract="0.99386927"
                           z3="5.51453"
                           zFract="0.21223934"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12531"
                           xFract="0.01613614"
                           y3="3.72583"
                           yFract="0.47977414"
                           z3="5.47257"
                           zFract="0.21062442"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01122"
                           xFract="0.0014448"
                           y3="7.65287"
                           yFract="0.98545803"
                           z3="5.50402"
                           zFract="0.21183484"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.82248"
                           xFract="0.23468026"
                           y3="2.10702"
                           yFract="0.2713204"
                           z3="8.22686"
                           zFract="0.31662959"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70691"
                           xFract="0.21979835"
                           y3="5.70754"
                           yFract="0.73495841"
                           z3="8.44368"
                           zFract="0.32497441"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57522"
                           xFract="0.7179196"
                           y3="2.04161"
                           yFract="0.26289758"
                           z3="8.46995"
                           zFract="0.32598547"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70053"
                           xFract="0.73405573"
                           y3="6.61947"
                           yFract="0.85238739"
                           z3="10.09724"
                           zFract="0.38861546"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76253"
                           xFract="0.48449999"
                           y3="3.99374"
                           yFract="0.51427284"
                           z3="8.24762"
                           zFract="0.31742859"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63538"
                           xFract="0.46812692"
                           y3="7.70863"
                           yFract="0.99263823"
                           z3="8.53063"
                           zFract="0.32832088"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.09825"
                           xFract="0.91403976"
                           y3="4.31951"
                           yFract="0.55622215"
                           z3="8.41892"
                           zFract="0.32402146"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.69335"
                           xFract="0.99067063"
                           y3="0.09615"
                           yFract="0.01238121"
                           z3="8.38277"
                           zFract="0.32263014"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.95238"
                           xFract="0.25140745"
                           y3="1.96374"
                           yFract="0.25287028"
                           z3="10.90493"
                           zFract="0.41970126"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92771"
                           xFract="0.2482307"
                           y3="5.93843"
                           yFract="0.76469005"
                           z3="11.26348"
                           zFract="0.43350088"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.97364"
                           xFract="0.51168457"
                           y3="3.87499"
                           yFract="0.49898143"
                           z3="11.02254"
                           zFract="0.42422775"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75274"
                           xFract="0.99831827"
                           y3="4.04784"
                           yFract="0.52123928"
                           z3="11.04617"
                           zFract="0.42513721"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97417"
                           xFract="0.25421335"
                           y3="3.8321"
                           yFract="0.4934585"
                           z3="11.24171"
                           zFract="0.43266301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92805"
                           xFract="0.24827449"
                           y3="3.88992"
                           yFract="0.50090396"
                           z3="6.81114"
                           zFract="0.26214236"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78842"
                           xFract="0.23029437"
                           y3="0.02152"
                           yFract="0.00277112"
                           z3="7.07268"
                           zFract="0.27220832"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72824"
                           xFract="0.73762394"
                           y3="3.73308"
                           yFract="0.48070772"
                           z3="6.9425"
                           zFract="0.26719805"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87612"
                           xFract="0.75666641"
                           y3="7.73025"
                           yFract="0.99542224"
                           z3="6.93188"
                           zFract="0.26678931"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66871"
                           xFract="0.47241881"
                           y3="2.13454"
                           yFract="0.27486415"
                           z3="9.61955"
                           zFract="0.37023046"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73927"
                           xFract="0.4815048"
                           y3="5.75465"
                           yFract="0.74102475"
                           z3="9.91893"
                           zFract="0.38175279"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7238"
                           xFract="0.99459167"
                           y3="2.2913"
                           yFract="0.29505009"
                           z3="9.7076"
                           zFract="0.37361927"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0591"
                           xFract="0.00761029"
                           y3="5.94294"
                           yFract="0.7652708"
                           z3="9.93829"
                           zFract="0.3824979"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92283"
                           xFract="0.24760231"
                           y3="1.91102"
                           yFract="0.24608154"
                           z3="5.62912"
                           zFract="0.2166496"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9346"
                           xFract="0.24911793"
                           y3="5.72579"
                           yFract="0.73730846"
                           z3="5.48753"
                           zFract="0.21120019"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72872"
                           xFract="0.73768575"
                           y3="1.91288"
                           yFract="0.24632105"
                           z3="5.52569"
                           zFract="0.21266886"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73286"
                           xFract="0.73821886"
                           y3="5.60314"
                           yFract="0.72151485"
                           z3="5.56972"
                           zFract="0.21436346"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86007"
                           xFract="0.49706019"
                           y3="3.74671"
                           yFract="0.48246285"
                           z3="5.46276"
                           zFract="0.21024686"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69892"
                           xFract="0.47630894"
                           y3="7.71632"
                           yFract="0.99362847"
                           z3="5.50709"
                           zFract="0.211953"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12795"
                           xFract="0.01647609"
                           y3="3.73172"
                           yFract="0.48053259"
                           z3="5.47477"
                           zFract="0.21070909"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01902"
                           xFract="0.0024492"
                           y3="7.65171"
                           yFract="0.98530866"
                           z3="5.50255"
                           zFract="0.21177827"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81981"
                           xFract="0.23433645"
                           y3="2.10593"
                           yFract="0.27118005"
                           z3="8.22694"
                           zFract="0.31663267"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70744"
                           xFract="0.21986659"
                           y3="5.71624"
                           yFract="0.7360787"
                           z3="8.44978"
                           zFract="0.32520918"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56724"
                           xFract="0.71689201"
                           y3="2.04776"
                           yFract="0.26368951"
                           z3="8.4737"
                           zFract="0.32612979"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70671"
                           xFract="0.73485153"
                           y3="6.62171"
                           yFract="0.85267584"
                           z3="10.1020"
                           zFract="0.38879866"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76518"
                           xFract="0.48484123"
                           y3="3.99108"
                           yFract="0.51393031"
                           z3="8.24198"
                           zFract="0.31721152"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63558"
                           xFract="0.46815267"
                           y3="7.7046"
                           yFract="0.99211929"
                           z3="8.52349"
                           zFract="0.32804608"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.09412"
                           xFract="0.91350795"
                           y3="4.32473"
                           yFract="0.55689433"
                           z3="8.41867"
                           zFract="0.32401184"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.68865"
                           xFract="0.99006542"
                           y3="0.09883"
                           yFract="0.01272631"
                           z3="8.38048"
                           zFract="0.32254201"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.96237"
                           xFract="0.25269386"
                           y3="1.95888"
                           yFract="0.25224446"
                           z3="10.89987"
                           zFract="0.41950652"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9231"
                           xFract="0.24763708"
                           y3="5.93894"
                           yFract="0.76475572"
                           z3="11.26178"
                           zFract="0.43343545"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.97913"
                           xFract="0.51239151"
                           y3="3.87542"
                           yFract="0.4990368"
                           z3="11.02767"
                           zFract="0.42442519"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75254"
                           xFract="0.99829251"
                           y3="4.03867"
                           yFract="0.52005846"
                           z3="11.03929"
                           zFract="0.42487241"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97309"
                           xFract="0.25407427"
                           y3="3.83038"
                           yFract="0.49323701"
                           z3="11.24243"
                           zFract="0.43269072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92968"
                           xFract="0.24848438"
                           y3="3.89013"
                           yFract="0.50093101"
                           z3="6.81112"
                           zFract="0.26214159"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.78965"
                           xFract="0.23045275"
                           y3="0.02145"
                           yFract="0.00276211"
                           z3="7.07165"
                           zFract="0.27216868"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72724"
                           xFract="0.73749517"
                           y3="3.73793"
                           yFract="0.48133225"
                           z3="6.94231"
                           zFract="0.26719074"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8760"
                           xFract="0.75665096"
                           y3="7.73068"
                           yFract="0.99547761"
                           z3="6.9374"
                           zFract="0.26700176"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66842"
                           xFract="0.47238147"
                           y3="2.13567"
                           yFract="0.27500966"
                           z3="9.62041"
                           zFract="0.37026356"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7391"
                           xFract="0.48148291"
                           y3="5.75649"
                           yFract="0.74126169"
                           z3="9.91722"
                           zFract="0.38168698"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72473"
                           xFract="0.99471143"
                           y3="2.29044"
                           yFract="0.29493935"
                           z3="9.70761"
                           zFract="0.37361965"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06025"
                           xFract="0.00775838"
                           y3="5.94214"
                           yFract="0.76516779"
                           z3="9.93877"
                           zFract="0.38251638"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92124"
                           xFract="0.24739756"
                           y3="1.9071"
                           yFract="0.24557676"
                           z3="5.61758"
                           zFract="0.21620546"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93517"
                           xFract="0.24919133"
                           y3="5.72523"
                           yFract="0.73723634"
                           z3="5.4939"
                           zFract="0.21144535"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72272"
                           xFract="0.73691313"
                           y3="1.90988"
                           yFract="0.24593474"
                           z3="5.52199"
                           zFract="0.21252646"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73809"
                           xFract="0.73889232"
                           y3="5.61145"
                           yFract="0.72258492"
                           z3="5.57596"
                           zFract="0.21460362"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85387"
                           xFract="0.49626181"
                           y3="3.75032"
                           yFract="0.48292771"
                           z3="5.46095"
                           zFract="0.2101772"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69196"
                           xFract="0.47541271"
                           y3="7.7144"
                           yFract="0.99338124"
                           z3="5.49973"
                           zFract="0.21166973"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12984"
                           xFract="0.01671946"
                           y3="3.73789"
                           yFract="0.4813271"
                           z3="5.47715"
                           zFract="0.21080069"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02658"
                           xFract="0.0034227"
                           y3="7.65071"
                           yFract="0.98517989"
                           z3="5.50114"
                           zFract="0.211724"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81697"
                           xFract="0.23397074"
                           y3="2.10493"
                           yFract="0.27105128"
                           z3="8.22726"
                           zFract="0.31664499"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70816"
                           xFract="0.21995931"
                           y3="5.72496"
                           yFract="0.73720158"
                           z3="8.45576"
                           zFract="0.32543933"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55965"
                           xFract="0.71591465"
                           y3="2.05349"
                           yFract="0.26442736"
                           z3="8.47744"
                           zFract="0.32627374"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.71295"
                           xFract="0.73565505"
                           y3="6.62378"
                           yFract="0.85294239"
                           z3="10.10684"
                           zFract="0.38898494"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.76818"
                           xFract="0.48522754"
                           y3="3.98884"
                           yFract="0.51364187"
                           z3="8.23667"
                           zFract="0.31700715"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63569"
                           xFract="0.46816683"
                           y3="7.70071"
                           yFract="0.99161838"
                           z3="8.51648"
                           zFract="0.32777628"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.0907"
                           xFract="0.91306755"
                           y3="4.3300"
                           yFract="0.55757295"
                           z3="8.4187"
                           zFract="0.32401299"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.6843"
                           xFract="0.98950527"
                           y3="0.10133"
                           yFract="0.01304824"
                           z3="8.3785"
                           zFract="0.3224658"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.97211"
                           xFract="0.25394808"
                           y3="1.95389"
                           yFract="0.2516019"
                           z3="10.89527"
                           zFract="0.41932947"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91878"
                           xFract="0.24708079"
                           y3="5.93907"
                           yFract="0.76477246"
                           z3="11.25973"
                           zFract="0.43335655"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98434"
                           xFract="0.5130624"
                           y3="3.8757"
                           yFract="0.49907286"
                           z3="11.03286"
                           zFract="0.42462494"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75272"
                           xFract="0.99831569"
                           y3="4.02965"
                           yFract="0.51889696"
                           z3="11.03297"
                           zFract="0.42462917"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97196"
                           xFract="0.25392876"
                           y3="3.82888"
                           yFract="0.49304386"
                           z3="11.24331"
                           zFract="0.43272459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93131"
                           xFract="0.24869427"
                           y3="3.89036"
                           yFract="0.50096062"
                           z3="6.81104"
                           zFract="0.26213851"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79097"
                           xFract="0.23062273"
                           y3="0.02135"
                           yFract="0.00274923"
                           z3="7.07053"
                           zFract="0.27212558"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72616"
                           xFract="0.7373561"
                           y3="3.74273"
                           yFract="0.48195035"
                           z3="6.94198"
                           zFract="0.26717803"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87576"
                           xFract="0.75662005"
                           y3="7.73114"
                           yFract="0.99553684"
                           z3="6.94288"
                           zFract="0.26721267"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66817"
                           xFract="0.47234928"
                           y3="2.13672"
                           yFract="0.27514487"
                           z3="9.62119"
                           zFract="0.37029358"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7389"
                           xFract="0.48145716"
                           y3="5.75839"
                           yFract="0.74150635"
                           z3="9.91547"
                           zFract="0.38161962"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72562"
                           xFract="0.99482603"
                           y3="2.2895"
                           yFract="0.29481831"
                           z3="9.70757"
                           zFract="0.37361811"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06137"
                           xFract="0.0079026"
                           y3="5.94136"
                           yFract="0.76506735"
                           z3="9.93924"
                           zFract="0.38253447"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91951"
                           xFract="0.24717479"
                           y3="1.9030"
                           yFract="0.2450488"
                           z3="5.60581"
                           zFract="0.21575247"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93555"
                           xFract="0.24924026"
                           y3="5.72473"
                           yFract="0.73717196"
                           z3="5.50046"
                           zFract="0.21169783"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7173"
                           xFract="0.7362152"
                           y3="1.90669"
                           yFract="0.24552396"
                           z3="5.51849"
                           zFract="0.21239175"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74357"
                           xFract="0.73959798"
                           y3="5.62012"
                           yFract="0.72370136"
                           z3="5.58242"
                           zFract="0.21485225"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84742"
                           xFract="0.49543125"
                           y3="3.75424"
                           yFract="0.48343249"
                           z3="5.45938"
                           zFract="0.21011677"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68537"
                           xFract="0.47456411"
                           y3="7.7124"
                           yFract="0.9931237"
                           z3="5.49247"
                           zFract="0.21139032"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.13096"
                           xFract="0.01686368"
                           y3="3.74432"
                           yFract="0.48215509"
                           z3="5.47969"
                           zFract="0.21089845"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03387"
                           xFract="0.00436143"
                           y3="7.6499"
                           yFract="0.98507559"
                           z3="5.49981"
                           zFract="0.21167281"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81397"
                           xFract="0.23358443"
                           y3="2.10402"
                           yFract="0.2709341"
                           z3="8.22782"
                           zFract="0.31666654"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.70908"
                           xFract="0.22007778"
                           y3="5.73369"
                           yFract="0.73832574"
                           z3="8.46164"
                           zFract="0.32566564"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55248"
                           xFract="0.71499137"
                           y3="2.05877"
                           yFract="0.26510727"
                           z3="8.48116"
                           zFract="0.32641691"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7192"
                           xFract="0.73645986"
                           y3="6.62568"
                           yFract="0.85318705"
                           z3="10.11174"
                           zFract="0.38917352"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.77154"
                           xFract="0.4856602"
                           y3="3.98705"
                           yFract="0.51341137"
                           z3="8.23168"
                           zFract="0.3168151"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63572"
                           xFract="0.4681707"
                           y3="7.69694"
                           yFract="0.99113292"
                           z3="8.50963"
                           zFract="0.32751264"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08797"
                           xFract="0.91271601"
                           y3="4.33534"
                           yFract="0.55826058"
                           z3="8.41903"
                           zFract="0.32402569"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.68032"
                           xFract="0.98899276"
                           y3="0.10365"
                           yFract="0.01334698"
                           z3="8.37684"
                           zFract="0.32240192"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.98157"
                           xFract="0.25516624"
                           y3="1.94877"
                           yFract="0.25094259"
                           z3="10.89115"
                           zFract="0.41917091"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91475"
                           xFract="0.24656185"
                           y3="5.9388"
                           yFract="0.7647377"
                           z3="11.25736"
                           zFract="0.43326534"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98922"
                           xFract="0.5136908"
                           y3="3.87584"
                           yFract="0.49909089"
                           z3="11.03807"
                           zFract="0.42482546"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75327"
                           xFract="0.99838652"
                           y3="4.0208"
                           yFract="0.51775735"
                           z3="11.02726"
                           zFract="0.42440941"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97078"
                           xFract="0.25377682"
                           y3="3.82761"
                           yFract="0.49288032"
                           z3="11.24435"
                           zFract="0.43276462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93295"
                           xFract="0.24890546"
                           y3="3.89062"
                           yFract="0.5009941"
                           z3="6.8109"
                           zFract="0.26213312"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79237"
                           xFract="0.23080301"
                           y3="0.02121"
                           yFract="0.00273121"
                           z3="7.06933"
                           zFract="0.27207939"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72501"
                           xFract="0.73720801"
                           y3="3.74752"
                           yFract="0.48256715"
                           z3="6.94149"
                           zFract="0.26715918"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87541"
                           xFract="0.75657498"
                           y3="7.73161"
                           yFract="0.99559736"
                           z3="6.94834"
                           zFract="0.26742281"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66795"
                           xFract="0.47232095"
                           y3="2.13769"
                           yFract="0.27526977"
                           z3="9.62192"
                           zFract="0.37032168"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73867"
                           xFract="0.48142754"
                           y3="5.76034"
                           yFract="0.74175745"
                           z3="9.91368"
                           zFract="0.38155073"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72645"
                           xFract="0.99493291"
                           y3="2.28847"
                           yFract="0.29468567"
                           z3="9.70748"
                           zFract="0.37361465"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06246"
                           xFract="0.00804296"
                           y3="5.94061"
                           yFract="0.76497077"
                           z3="9.9397"
                           zFract="0.38255217"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91762"
                           xFract="0.24693142"
                           y3="1.89876"
                           yFract="0.24450282"
                           z3="5.59385"
                           zFract="0.21529216"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93573"
                           xFract="0.24926344"
                           y3="5.72429"
                           yFract="0.7371153"
                           z3="5.50722"
                           zFract="0.211958"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71247"
                           xFract="0.73559324"
                           y3="1.90333"
                           yFract="0.2450913"
                           z3="5.51522"
                           zFract="0.2122659"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74928"
                           xFract="0.74033326"
                           y3="5.62912"
                           yFract="0.72486028"
                           z3="5.58907"
                           zFract="0.21510819"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84074"
                           xFract="0.49457107"
                           y3="3.75847"
                           yFract="0.48397718"
                           z3="5.45804"
                           zFract="0.2100652"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67912"
                           xFract="0.4737593"
                           y3="7.71034"
                           yFract="0.99285843"
                           z3="5.48532"
                           zFract="0.21111513"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1313"
                           xFract="0.01690747"
                           y3="3.75098"
                           yFract="0.4830127"
                           z3="5.48237"
                           zFract="0.21100159"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04088"
                           xFract="0.00526411"
                           y3="7.64925"
                           yFract="0.98499189"
                           z3="5.49854"
                           zFract="0.21162393"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81084"
                           xFract="0.23318139"
                           y3="2.10322"
                           yFract="0.27083108"
                           z3="8.22858"
                           zFract="0.31669579"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71022"
                           xFract="0.22022457"
                           y3="5.74241"
                           yFract="0.73944861"
                           z3="8.4674"
                           zFract="0.32588732"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54579"
                           xFract="0.7141299"
                           y3="2.06361"
                           yFract="0.26573051"
                           z3="8.48483"
                           zFract="0.32655816"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.72545"
                           xFract="0.73726467"
                           y3="6.62742"
                           yFract="0.85341111"
                           z3="10.11673"
                           zFract="0.38936558"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.77522"
                           xFract="0.48613408"
                           y3="3.98574"
                           yFract="0.51324268"
                           z3="8.22703"
                           zFract="0.31663613"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63573"
                           xFract="0.46817198"
                           y3="7.69329"
                           yFract="0.99066291"
                           z3="8.50293"
                           zFract="0.32725478"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08592"
                           xFract="0.91245203"
                           y3="4.34075"
                           yFract="0.55895722"
                           z3="8.41962"
                           zFract="0.3240484"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67668"
                           xFract="0.98852404"
                           y3="0.1058"
                           yFract="0.01362384"
                           z3="8.37548"
                           zFract="0.32234957"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.99071"
                           xFract="0.2563432"
                           y3="1.94351"
                           yFract="0.25026527"
                           z3="10.88752"
                           zFract="0.4190312"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91103"
                           xFract="0.24608282"
                           y3="5.93816"
                           yFract="0.76465528"
                           z3="11.25468"
                           zFract="0.43316219"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99376"
                           xFract="0.51427541"
                           y3="3.87588"
                           yFract="0.49909604"
                           z3="11.04327"
                           zFract="0.42502559"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75418"
                           xFract="0.9985037"
                           y3="4.01214"
                           yFract="0.5166422"
                           z3="11.02216"
                           zFract="0.42421313"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96957"
                           xFract="0.253621"
                           y3="3.82654"
                           yFract="0.49274254"
                           z3="11.24555"
                           zFract="0.4328108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9346"
                           xFract="0.24911793"
                           y3="3.89091"
                           yFract="0.50103145"
                           z3="6.81071"
                           zFract="0.26212581"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79385"
                           xFract="0.23099359"
                           y3="0.02105"
                           yFract="0.0027106"
                           z3="7.06803"
                           zFract="0.27202936"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72379"
                           xFract="0.73705092"
                           y3="3.75228"
                           yFract="0.4831801"
                           z3="6.94084"
                           zFract="0.26713416"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87494"
                           xFract="0.75651446"
                           y3="7.73211"
                           yFract="0.99566175"
                           z3="6.95379"
                           zFract="0.26763257"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66778"
                           xFract="0.47229905"
                           y3="2.1386"
                           yFract="0.27538695"
                           z3="9.62257"
                           zFract="0.37034669"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73842"
                           xFract="0.48139535"
                           y3="5.76236"
                           yFract="0.74201756"
                           z3="9.91185"
                           zFract="0.3814803"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72724"
                           xFract="0.99503464"
                           y3="2.28735"
                           yFract="0.29454145"
                           z3="9.70733"
                           zFract="0.37360888"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06353"
                           xFract="0.00818074"
                           y3="5.93987"
                           yFract="0.76487548"
                           z3="9.94017"
                           zFract="0.38257026"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91558"
                           xFract="0.24666873"
                           y3="1.89444"
                           yFract="0.24394653"
                           z3="5.5817"
                           zFract="0.21482454"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93573"
                           xFract="0.24926344"
                           y3="5.72392"
                           yFract="0.73706766"
                           z3="5.51417"
                           zFract="0.21222549"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70824"
                           xFract="0.73504855"
                           y3="1.89982"
                           yFract="0.24463932"
                           z3="5.51219"
                           zFract="0.21214928"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75523"
                           xFract="0.74109944"
                           y3="5.63843"
                           yFract="0.72605913"
                           z3="5.59595"
                           zFract="0.21537298"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83388"
                           xFract="0.49368771"
                           y3="3.76301"
                           yFract="0.4845618"
                           z3="5.45693"
                           zFract="0.21002248"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67321"
                           xFract="0.47299827"
                           y3="7.7082"
                           yFract="0.99258286"
                           z3="5.47827"
                           zFract="0.2108438"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.13086"
                           xFract="0.01685081"
                           y3="3.75786"
                           yFract="0.48389863"
                           z3="5.48519"
                           zFract="0.21111013"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04759"
                           xFract="0.00612815"
                           y3="7.64879"
                           yFract="0.98493265"
                           z3="5.49734"
                           zFract="0.21157775"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80757"
                           xFract="0.23276031"
                           y3="2.10255"
                           yFract="0.2707448"
                           z3="8.22951"
                           zFract="0.31673158"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71159"
                           xFract="0.22040099"
                           y3="5.75112"
                           yFract="0.74057019"
                           z3="8.47304"
                           zFract="0.32610439"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5396"
                           xFract="0.71333282"
                           y3="2.06801"
                           yFract="0.2662971"
                           z3="8.48846"
                           zFract="0.32669787"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73165"
                           xFract="0.73806305"
                           y3="6.6290"
                           yFract="0.85361457"
                           z3="10.12179"
                           zFract="0.38956032"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.7792"
                           xFract="0.48664658"
                           y3="3.98491"
                           yFract="0.5131358"
                           z3="8.2227"
                           zFract="0.31646948"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63572"
                           xFract="0.4681707"
                           y3="7.68973"
                           yFract="0.99020449"
                           z3="8.49636"
                           zFract="0.32700192"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08455"
                           xFract="0.91227562"
                           y3="4.34624"
                           yFract="0.55966417"
                           z3="8.42048"
                           zFract="0.3240815"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67339"
                           xFract="0.98810039"
                           y3="0.10779"
                           yFract="0.01388009"
                           z3="8.37441"
                           zFract="0.32230839"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9995"
                           xFract="0.25747508"
                           y3="1.93811"
                           yFract="0.24956991"
                           z3="10.88444"
                           zFract="0.41891266"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90763"
                           xFract="0.24564501"
                           y3="5.93713"
                           yFract="0.76452265"
                           z3="11.25169"
                           zFract="0.43304712"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99797"
                           xFract="0.51481753"
                           y3="3.87585"
                           yFract="0.49909217"
                           z3="11.04845"
                           zFract="0.42522496"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75547"
                           xFract="0.99866981"
                           y3="4.00368"
                           yFract="0.51555281"
                           z3="11.01773"
                           zFract="0.42404263"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96833"
                           xFract="0.25346133"
                           y3="3.82568"
                           yFract="0.4926318"
                           z3="11.2469"
                           zFract="0.43286276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93627"
                           xFract="0.24933297"
                           y3="3.89122"
                           yFract="0.50107136"
                           z3="6.81045"
                           zFract="0.2621158"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79541"
                           xFract="0.23119447"
                           y3="0.02085"
                           yFract="0.00268485"
                           z3="7.06663"
                           zFract="0.27197548"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72249"
                           xFract="0.73688351"
                           y3="3.75705"
                           yFract="0.48379433"
                           z3="6.94004"
                           zFract="0.26710337"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87436"
                           xFract="0.75643977"
                           y3="7.73264"
                           yFract="0.99573"
                           z3="6.95924"
                           zFract="0.26784233"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66764"
                           xFract="0.47228103"
                           y3="2.13943"
                           yFract="0.27549383"
                           z3="9.62317"
                           zFract="0.37036979"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73815"
                           xFract="0.48136058"
                           y3="5.76445"
                           yFract="0.74228669"
                           z3="9.90998"
                           zFract="0.38140833"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72798"
                           xFract="0.99512993"
                           y3="2.28613"
                           yFract="0.29438435"
                           z3="9.70712"
                           zFract="0.37360079"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06456"
                           xFract="0.00831337"
                           y3="5.93916"
                           yFract="0.76478405"
                           z3="9.94062"
                           zFract="0.38258758"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91337"
                           xFract="0.24638415"
                           y3="1.89007"
                           yFract="0.24338381"
                           z3="5.5694"
                           zFract="0.21435114"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93556"
                           xFract="0.24924155"
                           y3="5.72363"
                           yFract="0.73703031"
                           z3="5.52134"
                           zFract="0.21250144"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70462"
                           xFract="0.7345824"
                           y3="1.89619"
                           yFract="0.24417188"
                           z3="5.50942"
                           zFract="0.21204267"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7614"
                           xFract="0.74189395"
                           y3="5.64805"
                           yFract="0.7272979"
                           z3="5.60306"
                           zFract="0.21564663"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82682"
                           xFract="0.49277859"
                           y3="3.76786"
                           yFract="0.48518633"
                           z3="5.45605"
                           zFract="0.20998861"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66765"
                           xFract="0.47228231"
                           y3="7.70597"
                           yFract="0.99229571"
                           z3="5.47131"
                           zFract="0.21057592"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12962"
                           xFract="0.01669113"
                           y3="3.76496"
                           yFract="0.4848129"
                           z3="5.48816"
                           zFract="0.21122443"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05399"
                           xFract="0.00695228"
                           y3="7.64853"
                           yFract="0.98489917"
                           z3="5.49622"
                           zFract="0.21153464"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80419"
                           xFract="0.23232507"
                           y3="2.10202"
                           yFract="0.27067656"
                           z3="8.23061"
                           zFract="0.31677392"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71322"
                           xFract="0.22061088"
                           y3="5.75983"
                           yFract="0.74169178"
                           z3="8.47854"
                           zFract="0.32631607"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53393"
                           xFract="0.71260269"
                           y3="2.07201"
                           yFract="0.26681218"
                           z3="8.49204"
                           zFract="0.32683565"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73776"
                           xFract="0.73884983"
                           y3="6.63041"
                           yFract="0.85379613"
                           z3="10.12693"
                           zFract="0.38975815"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.78347"
                           xFract="0.48719643"
                           y3="3.98461"
                           yFract="0.51309717"
                           z3="8.2187"
                           zFract="0.31631553"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63573"
                           xFract="0.46817198"
                           y3="7.68624"
                           yFract="0.98975508"
                           z3="8.48989"
                           zFract="0.3267529"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08383"
                           xFract="0.9121829"
                           y3="4.35181"
                           yFract="0.56038142"
                           z3="8.42158"
                           zFract="0.32412384"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67046"
                           xFract="0.98772309"
                           y3="0.10963"
                           yFract="0.01411703"
                           z3="8.37364"
                           zFract="0.32227876"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.00791"
                           xFract="0.25855804"
                           y3="1.93255"
                           yFract="0.24885395"
                           z3="10.88193"
                           zFract="0.41881605"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90459"
                           xFract="0.24525355"
                           y3="5.93571"
                           yFract="0.7643398"
                           z3="11.24842"
                           zFract="0.43292126"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.00182"
                           xFract="0.5153133"
                           y3="3.87579"
                           yFract="0.49908445"
                           z3="11.05358"
                           zFract="0.4254224"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75716"
                           xFract="0.99888743"
                           y3="3.99543"
                           yFract="0.51449046"
                           z3="11.01397"
                           zFract="0.42389792"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96706"
                           xFract="0.25329779"
                           y3="3.8250"
                           yFract="0.49254423"
                           z3="11.24841"
                           zFract="0.43292088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s6s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93794"
                           xFract="0.24954802"
                           y3="3.89155"
                           yFract="0.50111386"
                           z3="6.81014"
                           zFract="0.26210387"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.79707"
                           xFract="0.23140823"
                           y3="0.02062"
                           yFract="0.00265523"
                           z3="7.06513"
                           zFract="0.27191774"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72112"
                           xFract="0.7367071"
                           y3="3.76183"
                           yFract="0.48440985"
                           z3="6.93908"
                           zFract="0.26706642"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87366"
                           xFract="0.75634964"
                           y3="7.7332"
                           yFract="0.99580211"
                           z3="6.96471"
                           zFract="0.26805285"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66756"
                           xFract="0.47227073"
                           y3="2.1402"
                           yFract="0.27559298"
                           z3="9.6237"
                           zFract="0.37039018"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73785"
                           xFract="0.48132195"
                           y3="5.7666"
                           yFract="0.74256355"
                           z3="9.90807"
                           zFract="0.38133482"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72867"
                           xFract="0.99521878"
                           y3="2.2848"
                           yFract="0.29421309"
                           z3="9.70684"
                           zFract="0.37359002"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06557"
                           xFract="0.00844343"
                           y3="5.93846"
                           yFract="0.76469391"
                           z3="9.94108"
                           zFract="0.38260528"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91099"
                           xFract="0.24607767"
                           y3="1.88566"
                           yFract="0.24281594"
                           z3="5.55694"
                           zFract="0.21387159"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93523"
                           xFract="0.24919905"
                           y3="5.72343"
                           yFract="0.73700456"
                           z3="5.52873"
                           zFract="0.21278586"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7016"
                           xFract="0.73419352"
                           y3="1.89246"
                           yFract="0.24369157"
                           z3="5.50695"
                           zFract="0.21194761"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76779"
                           xFract="0.74271678"
                           y3="5.65796"
                           yFract="0.728574"
                           z3="5.61043"
                           zFract="0.21593028"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81961"
                           xFract="0.49185016"
                           y3="3.77302"
                           yFract="0.48585078"
                           z3="5.4554"
                           zFract="0.20996359"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66243"
                           xFract="0.47161014"
                           y3="7.70365"
                           yFract="0.99199696"
                           z3="5.46445"
                           zFract="0.2103119"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12758"
                           xFract="0.01642844"
                           y3="3.77225"
                           yFract="0.48575163"
                           z3="5.49127"
                           zFract="0.21134413"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06009"
                           xFract="0.00773777"
                           y3="7.64848"
                           yFract="0.98489273"
                           z3="5.49516"
                           zFract="0.21149385"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80068"
                           xFract="0.23187308"
                           y3="2.10165"
                           yFract="0.27062891"
                           z3="8.23183"
                           zFract="0.31682087"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71511"
                           xFract="0.22085426"
                           y3="5.76853"
                           yFract="0.74281207"
                           z3="8.48393"
                           zFract="0.32652352"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52882"
                           xFract="0.71194468"
                           y3="2.0756"
                           yFract="0.26727446"
                           z3="8.49556"
                           zFract="0.32697113"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74376"
                           xFract="0.73962245"
                           y3="6.63166"
                           yFract="0.85395709"
                           z3="10.13216"
                           zFract="0.38995943"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.7880"
                           xFract="0.48777975"
                           y3="3.98487"
                           yFract="0.51313065"
                           z3="8.21503"
                           zFract="0.31617429"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6358"
                           xFract="0.468181"
                           y3="7.68282"
                           yFract="0.98931469"
                           z3="8.48355"
                           zFract="0.32650889"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08375"
                           xFract="0.9121726"
                           y3="4.35748"
                           yFract="0.56111154"
                           z3="8.42291"
                           zFract="0.32417502"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66788"
                           xFract="0.98739087"
                           y3="0.1113"
                           yFract="0.01433207"
                           z3="8.37316"
                           zFract="0.32226028"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.01591"
                           xFract="0.25958819"
                           y3="1.92684"
                           yFract="0.24811867"
                           z3="10.88002"
                           zFract="0.41874254"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90191"
                           xFract="0.24490844"
                           y3="5.93391"
                           yFract="0.76410801"
                           z3="11.24488"
                           zFract="0.43278502"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0053"
                           xFract="0.51576142"
                           y3="3.87574"
                           yFract="0.49907801"
                           z3="11.05864"
                           zFract="0.42561714"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75926"
                           xFract="0.99915785"
                           y3="3.98742"
                           yFract="0.51345901"
                           z3="11.0109"
                           zFract="0.42377976"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96576"
                           xFract="0.25313039"
                           y3="3.82451"
                           yFract="0.49248114"
                           z3="11.25009"
                           zFract="0.43298554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93964"
                           xFract="0.24976693"
                           y3="3.89191"
                           yFract="0.50116022"
                           z3="6.80977"
                           zFract="0.26208963"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.7988"
                           xFract="0.231631"
                           y3="0.02036"
                           yFract="0.00262175"
                           z3="7.06352"
                           zFract="0.27185578"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71967"
                           xFract="0.73652038"
                           y3="3.76664"
                           yFract="0.48502923"
                           z3="6.93796"
                           zFract="0.26702332"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87284"
                           xFract="0.75624404"
                           y3="7.73379"
                           yFract="0.99587808"
                           z3="6.9702"
                           zFract="0.26826415"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66753"
                           xFract="0.47226686"
                           y3="2.14091"
                           yFract="0.27568441"
                           z3="9.62417"
                           zFract="0.37040827"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73753"
                           xFract="0.48128074"
                           y3="5.76883"
                           yFract="0.7428507"
                           z3="9.90611"
                           zFract="0.38125938"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72932"
                           xFract="0.99530248"
                           y3="2.28334"
                           yFract="0.29402508"
                           z3="9.7065"
                           zFract="0.37357693"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06656"
                           xFract="0.00857091"
                           y3="5.93778"
                           yFract="0.76460635"
                           z3="9.94155"
                           zFract="0.38262337"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90841"
                           xFract="0.24574545"
                           y3="1.88126"
                           yFract="0.24224935"
                           z3="5.54436"
                           zFract="0.21338742"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93474"
                           xFract="0.24913596"
                           y3="5.72332"
                           yFract="0.73699039"
                           z3="5.53633"
                           zFract="0.21307837"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69919"
                           xFract="0.73388318"
                           y3="1.88865"
                           yFract="0.24320096"
                           z3="5.50479"
                           zFract="0.21186448"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77436"
                           xFract="0.7435628"
                           y3="5.66816"
                           yFract="0.72988746"
                           z3="5.61805"
                           zFract="0.21622355"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81226"
                           xFract="0.49090371"
                           y3="3.7785"
                           yFract="0.48655644"
                           z3="5.45495"
                           zFract="0.20994627"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65754"
                           xFract="0.47098045"
                           y3="7.70126"
                           yFract="0.9916892"
                           z3="5.45767"
                           zFract="0.21005096"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12473"
                           xFract="0.01606145"
                           y3="3.77972"
                           yFract="0.48671354"
                           z3="5.49454"
                           zFract="0.21146998"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06588"
                           xFract="0.00848335"
                           y3="7.64864"
                           yFract="0.98491334"
                           z3="5.49417"
                           zFract="0.21145574"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79706"
                           xFract="0.23140694"
                           y3="2.10144"
                           yFract="0.27060187"
                           z3="8.23316"
                           zFract="0.31687206"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71731"
                           xFract="0.22113755"
                           y3="5.77719"
                           yFract="0.74392722"
                           z3="8.48917"
                           zFract="0.32672519"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52427"
                           xFract="0.71135878"
                           y3="2.0788"
                           yFract="0.26768652"
                           z3="8.49901"
                           zFract="0.32710391"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7496"
                           xFract="0.74037446"
                           y3="6.63274"
                           yFract="0.85409617"
                           z3="10.13749"
                           zFract="0.39016457"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.79279"
                           xFract="0.48839656"
                           y3="3.9857"
                           yFract="0.51323753"
                           z3="8.21169"
                           zFract="0.31604574"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63597"
                           xFract="0.46820289"
                           y3="7.67948"
                           yFract="0.9888846"
                           z3="8.47729"
                           zFract="0.32626796"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.0843"
                           xFract="0.91224343"
                           y3="4.36325"
                           yFract="0.56185454"
                           z3="8.42444"
                           zFract="0.32423391"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66566"
                           xFract="0.987105"
                           y3="0.11282"
                           yFract="0.0145278"
                           z3="8.37298"
                           zFract="0.32225335"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.02348"
                           xFract="0.26056298"
                           y3="1.92096"
                           yFract="0.24736151"
                           z3="10.87874"
                           zFract="0.41869328"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89964"
                           xFract="0.24461614"
                           y3="5.93171"
                           yFract="0.76382472"
                           z3="11.24107"
                           zFract="0.43263838"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.00839"
                           xFract="0.51615931"
                           y3="3.87569"
                           yFract="0.49907157"
                           z3="11.06362"
                           zFract="0.42580881"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.76177"
                           xFract="0.99948106"
                           y3="3.97968"
                           yFract="0.51246233"
                           z3="11.00855"
                           zFract="0.42368932"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96444"
                           xFract="0.25296042"
                           y3="3.8242"
                           yFract="0.49244122"
                           z3="11.25193"
                           zFract="0.43305635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94135"
                           xFract="0.24998712"
                           y3="3.89229"
                           yFract="0.50120915"
                           z3="6.80933"
                           zFract="0.26207269"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80063"
                           xFract="0.23186665"
                           y3="0.02006"
                           yFract="0.00258312"
                           z3="7.06179"
                           zFract="0.2717892"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71814"
                           xFract="0.73632337"
                           y3="3.77148"
                           yFract="0.48565248"
                           z3="6.93668"
                           zFract="0.26697405"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8719"
                           xFract="0.756123"
                           y3="7.73441"
                           yFract="0.99595792"
                           z3="6.97575"
                           zFract="0.26847775"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66755"
                           xFract="0.47226944"
                           y3="2.14157"
                           yFract="0.2757694"
                           z3="9.62459"
                           zFract="0.37042444"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73719"
                           xFract="0.48123696"
                           y3="5.77113"
                           yFract="0.74314687"
                           z3="9.9041"
                           zFract="0.38118202"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72992"
                           xFract="0.99537974"
                           y3="2.28176"
                           yFract="0.29382163"
                           z3="9.70608"
                           zFract="0.37356077"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06751"
                           xFract="0.00869324"
                           y3="5.93711"
                           yFract="0.76452008"
                           z3="9.94201"
                           zFract="0.38264108"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90563"
                           xFract="0.24538747"
                           y3="1.87688"
                           yFract="0.24168534"
                           z3="5.53165"
                           zFract="0.21289825"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93409"
                           xFract="0.24905225"
                           y3="5.72333"
                           yFract="0.73699168"
                           z3="5.54416"
                           zFract="0.21337972"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69738"
                           xFract="0.73365011"
                           y3="1.88477"
                           yFract="0.24270133"
                           z3="5.50296"
                           zFract="0.21179405"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78109"
                           xFract="0.74442942"
                           y3="5.67864"
                           yFract="0.73123696"
                           z3="5.62593"
                           zFract="0.21652683"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80482"
                           xFract="0.48994566"
                           y3="3.7843"
                           yFract="0.4873033"
                           z3="5.4547"
                           zFract="0.20993665"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65298"
                           xFract="0.47039326"
                           y3="7.69877"
                           yFract="0.99136856"
                           z3="5.45095"
                           zFract="0.20979232"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12106"
                           xFract="0.01558886"
                           y3="3.78736"
                           yFract="0.48769734"
                           z3="5.49799"
                           zFract="0.21160276"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07134"
                           xFract="0.00918643"
                           y3="7.64901"
                           yFract="0.98496098"
                           z3="5.49325"
                           zFract="0.21142034"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79332"
                           xFract="0.23092534"
                           y3="2.1014"
                           yFract="0.27059672"
                           z3="8.23456"
                           zFract="0.31692594"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.71985"
                           xFract="0.22146463"
                           y3="5.78582"
                           yFract="0.7450385"
                           z3="8.49426"
                           zFract="0.32692109"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52032"
                           xFract="0.71085014"
                           y3="2.08162"
                           yFract="0.26804965"
                           z3="8.50238"
                           zFract="0.32723361"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75525"
                           xFract="0.74110201"
                           y3="6.63363"
                           yFract="0.85421077"
                           z3="10.14292"
                           zFract="0.39037356"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.79781"
                           xFract="0.48904298"
                           y3="3.98714"
                           yFract="0.51342296"
                           z3="8.20868"
                           zFract="0.31592989"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63628"
                           xFract="0.46824281"
                           y3="7.67618"
                           yFract="0.98845966"
                           z3="8.47115"
                           zFract="0.32603165"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.08545"
                           xFract="0.91239151"
                           y3="4.36911"
                           yFract="0.56260913"
                           z3="8.42614"
                           zFract="0.32429934"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.6638"
                           xFract="0.98686549"
                           y3="0.1142"
                           yFract="0.0147055"
                           z3="8.37308"
                           zFract="0.3222572"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.03059"
                           xFract="0.26147853"
                           y3="1.91493"
                           yFract="0.24658503"
                           z3="10.87812"
                           zFract="0.41866942"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89778"
                           xFract="0.24437663"
                           y3="5.92911"
                           yFract="0.76348992"
                           z3="11.23703"
                           zFract="0.43248289"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01107"
                           xFract="0.51650442"
                           y3="3.87569"
                           yFract="0.49907157"
                           z3="11.06851"
                           zFract="0.42599701"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.7647"
                           xFract="0.99985835"
                           y3="3.97221"
                           yFract="0.51150042"
                           z3="11.00696"
                           zFract="0.42362812"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96311"
                           xFract="0.25278915"
                           y3="3.82406"
                           yFract="0.49242319"
                           z3="11.25394"
                           zFract="0.43313371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3O1Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s15;s13s14s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94308"
                           xFract="0.25020989"
                           y3="3.8927"
                           yFract="0.50126194"
                           z3="6.80882"
                           zFract="0.26205307"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80256"
                           xFract="0.23211517"
                           y3="0.01972"
                           yFract="0.00253934"
                           z3="7.05993"
                           zFract="0.27171761"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71654"
                           xFract="0.73611733"
                           y3="3.77638"
                           yFract="0.48628345"
                           z3="6.93524"
                           zFract="0.26691863"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.87084"
                           xFract="0.7559865"
                           y3="7.73507"
                           yFract="0.99604291"
                           z3="6.98135"
                           zFract="0.26869328"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66762"
                           xFract="0.47227845"
                           y3="2.14216"
                           yFract="0.27584537"
                           z3="9.62496"
                           zFract="0.37043868"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73683"
                           xFract="0.4811906"
                           y3="5.77352"
                           yFract="0.74345463"
                           z3="9.90203"
                           zFract="0.38110235"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73048"
                           xFract="0.99545185"
                           y3="2.28005"
                           yFract="0.29360143"
                           z3="9.7056"
                           zFract="0.37354229"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06844"
                           xFract="0.008813"
                           y3="5.93646"
                           yFract="0.76443637"
                           z3="9.94248"
                           zFract="0.38265916"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90263"
                           xFract="0.24500116"
                           y3="1.87257"
                           yFract="0.24113034"
                           z3="5.51885"
                           zFract="0.21240561"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93328"
                           xFract="0.24894795"
                           y3="5.72344"
                           yFract="0.73700585"
                           z3="5.55222"
                           zFract="0.21368993"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69616"
                           xFract="0.73349301"
                           y3="1.88085"
                           yFract="0.24219655"
                           z3="5.50147"
                           zFract="0.2117367"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78796"
                           xFract="0.74531407"
                           y3="5.68942"
                           yFract="0.7326251"
                           z3="5.63408"
                           zFract="0.2168405"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79735"
                           xFract="0.48898375"
                           y3="3.79042"
                           yFract="0.48809138"
                           z3="5.45465"
                           zFract="0.20993473"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64875"
                           xFract="0.46984857"
                           y3="7.69618"
                           yFract="0.99103505"
                           z3="5.4443"
                           zFract="0.20953638"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11659"
                           xFract="0.01501326"
                           y3="3.79518"
                           yFract="0.48870432"
                           z3="5.50161"
                           zFract="0.21174209"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07647"
                           xFract="0.00984702"
                           y3="7.64958"
                           yFract="0.98503438"
                           z3="5.49241"
                           zFract="0.21138801"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78948"
                           xFract="0.23043086"
                           y3="2.10156"
                           yFract="0.27061732"
                           z3="8.2360"
                           zFract="0.31698136"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72274"
                           xFract="0.22183677"
                           y3="5.79438"
                           yFract="0.74614077"
                           z3="8.49916"
                           zFract="0.32710968"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51699"
                           xFract="0.71042133"
                           y3="2.08407"
                           yFract="0.26836514"
                           z3="8.50566"
                           zFract="0.32735985"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76068"
                           xFract="0.74180123"
                           y3="6.63436"
                           yFract="0.85430477"
                           z3="10.14849"
                           zFract="0.39058793"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.80306"
                           xFract="0.48971902"
                           y3="3.98921"
                           yFract="0.51368951"
                           z3="8.20601"
                           zFract="0.31582713"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63674"
                           xFract="0.46830204"
                           y3="7.67296"
                           yFract="0.98804502"
                           z3="8.46511"
                           zFract="0.32579919"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.0872"
                           xFract="0.91261686"
                           y3="4.37506"
                           yFract="0.56337531"
                           z3="8.42799"
                           zFract="0.32437054"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66231"
                           xFract="0.98667362"
                           y3="0.11543"
                           yFract="0.01486389"
                           z3="8.37348"
                           zFract="0.3222726"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.03721"
                           xFract="0.26233099"
                           y3="1.90876"
                           yFract="0.24579052"
                           z3="10.87819"
                           zFract="0.41867211"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89635"
                           xFract="0.24419248"
                           y3="5.92611"
                           yFract="0.76310361"
                           z3="11.23274"
                           zFract="0.43231778"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01334"
                           xFract="0.51679672"
                           y3="3.87575"
                           yFract="0.4990793"
                           z3="11.07326"
                           zFract="0.42617983"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00227"
                           xFract="0.00029231"
                           y3="3.96503"
                           yFract="0.51057586"
                           z3="11.00613"
                           zFract="0.42359618"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96176"
                           xFract="0.25261531"
                           y3="3.82408"
                           yFract="0.49242576"
                           z3="11.25613"
                           zFract="0.433218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94484"
                           xFract="0.25043653"
                           y3="3.89314"
                           yFract="0.5013186"
                           z3="6.80825"
                           zFract="0.26203113"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80458"
                           xFract="0.23237529"
                           y3="0.01933"
                           yFract="0.00248912"
                           z3="7.05794"
                           zFract="0.27164102"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71486"
                           xFract="0.735901"
                           y3="3.78135"
                           yFract="0.48692343"
                           z3="6.93362"
                           zFract="0.26685628"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86965"
                           xFract="0.75583327"
                           y3="7.73577"
                           yFract="0.99613304"
                           z3="6.98703"
                           zFract="0.26891189"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66775"
                           xFract="0.47229519"
                           y3="2.14271"
                           yFract="0.2759162"
                           z3="9.62527"
                           zFract="0.37045061"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73646"
                           xFract="0.48114296"
                           y3="5.7760"
                           yFract="0.74377398"
                           z3="9.89992"
                           zFract="0.38102114"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7310"
                           xFract="0.99551881"
                           y3="2.27818"
                           yFract="0.29336063"
                           z3="9.70503"
                           zFract="0.37352036"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06935"
                           xFract="0.00893018"
                           y3="5.93582"
                           yFract="0.76435396"
                           z3="9.94296"
                           zFract="0.38267764"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89943"
                           xFract="0.2445891"
                           y3="1.86837"
                           yFract="0.24058951"
                           z3="5.50596"
                           zFract="0.21190951"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93233"
                           xFract="0.24882562"
                           y3="5.72365"
                           yFract="0.73703289"
                           z3="5.56052"
                           zFract="0.21400938"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69553"
                           xFract="0.73341188"
                           y3="1.8769"
                           yFract="0.24168791"
                           z3="5.50035"
                           zFract="0.21169359"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79493"
                           xFract="0.74621159"
                           y3="5.70044"
                           yFract="0.73404414"
                           z3="5.64251"
                           zFract="0.21716495"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78986"
                           xFract="0.48801926"
                           y3="3.79687"
                           yFract="0.48892194"
                           z3="5.4548"
                           zFract="0.2099405"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64485"
                           xFract="0.46934636"
                           y3="7.69349"
                           yFract="0.99068866"
                           z3="5.43773"
                           zFract="0.20928352"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11128"
                           xFract="0.0143295"
                           y3="3.80315"
                           yFract="0.48973061"
                           z3="5.50541"
                           zFract="0.21188834"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08127"
                           xFract="0.01046512"
                           y3="7.65037"
                           yFract="0.98513611"
                           z3="5.49165"
                           zFract="0.21135876"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78556"
                           xFract="0.22992609"
                           y3="2.10193"
                           yFract="0.27066497"
                           z3="8.23747"
                           zFract="0.31703794"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.7260"
                           xFract="0.22225656"
                           y3="5.80287"
                           yFract="0.74723403"
                           z3="8.50386"
                           zFract="0.32729057"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51432"
                           xFract="0.71007752"
                           y3="2.08616"
                           yFract="0.26863427"
                           z3="8.50885"
                           zFract="0.32748262"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76588"
                           xFract="0.74247083"
                           y3="6.63493"
                           yFract="0.85437817"
                           z3="10.1542"
                           zFract="0.39080769"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.80851"
                           xFract="0.49042082"
                           y3="3.99195"
                           yFract="0.51404234"
                           z3="8.20366"
                           zFract="0.31573669"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63739"
                           xFract="0.46838574"
                           y3="7.66979"
                           yFract="0.98763682"
                           z3="8.45918"
                           zFract="0.32557096"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.0895"
                           xFract="0.91291303"
                           y3="4.38106"
                           yFract="0.56414793"
                           z3="8.42994"
                           zFract="0.32444559"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.6612"
                           xFract="0.98653069"
                           y3="0.11651"
                           yFract="0.01500296"
                           z3="8.37416"
                           zFract="0.32229877"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.04333"
                           xFract="0.26311906"
                           y3="1.90242"
                           yFract="0.24497412"
                           z3="10.87898"
                           zFract="0.41870252"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89539"
                           xFract="0.24406887"
                           y3="5.92272"
                           yFract="0.76266708"
                           z3="11.22825"
                           zFract="0.43214497"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01518"
                           xFract="0.51703366"
                           y3="3.87592"
                           yFract="0.49910119"
                           z3="11.07786"
                           zFract="0.42635687"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00606"
                           xFract="0.00078034"
                           y3="3.95816"
                           yFract="0.50969121"
                           z3="11.00611"
                           zFract="0.42359541"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9604"
                           xFract="0.25244019"
                           y3="3.82426"
                           yFract="0.49244894"
                           z3="11.25851"
                           zFract="0.4333096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94661"
                           xFract="0.25066445"
                           y3="3.89362"
                           yFract="0.50138041"
                           z3="6.80762"
                           zFract="0.26200688"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80669"
                           xFract="0.23264699"
                           y3="0.0189"
                           yFract="0.00243375"
                           z3="7.05581"
                           zFract="0.27155904"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71311"
                           xFract="0.73567565"
                           y3="3.78639"
                           yFract="0.48757243"
                           z3="6.93184"
                           zFract="0.26678777"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86833"
                           xFract="0.75566329"
                           y3="7.73652"
                           yFract="0.99622962"
                           z3="6.99279"
                           zFract="0.26913357"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66794"
                           xFract="0.47231966"
                           y3="2.1432"
                           yFract="0.27597929"
                           z3="9.62553"
                           zFract="0.37046062"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73606"
                           xFract="0.48109145"
                           y3="5.77856"
                           yFract="0.74410363"
                           z3="9.89774"
                           zFract="0.38093724"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73147"
                           xFract="0.99557934"
                           y3="2.27616"
                           yFract="0.29310052"
                           z3="9.70438"
                           zFract="0.37349534"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07023"
                           xFract="0.0090435"
                           y3="5.9352"
                           yFract="0.76427413"
                           z3="9.94346"
                           zFract="0.38269688"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89603"
                           xFract="0.24415128"
                           y3="1.86429"
                           yFract="0.24006413"
                           z3="5.4930"
                           zFract="0.21141071"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93125"
                           xFract="0.24868655"
                           y3="5.72398"
                           yFract="0.73707538"
                           z3="5.56905"
                           zFract="0.21433767"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69546"
                           xFract="0.73340287"
                           y3="1.87293"
                           yFract="0.2411767"
                           z3="5.49962"
                           zFract="0.2116655"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80199"
                           xFract="0.74712071"
                           y3="5.71171"
                           yFract="0.73549538"
                           z3="5.65121"
                           zFract="0.21749979"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78236"
                           xFract="0.48705349"
                           y3="3.80367"
                           yFract="0.48979757"
                           z3="5.45515"
                           zFract="0.20995397"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64128"
                           xFract="0.46888666"
                           y3="7.69068"
                           yFract="0.99032682"
                           z3="5.43122"
                           zFract="0.20903297"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10513"
                           xFract="0.01353756"
                           y3="3.81129"
                           yFract="0.4907788"
                           z3="5.50941"
                           zFract="0.21204229"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08575"
                           xFract="0.011042"
                           y3="7.65138"
                           yFract="0.98526617"
                           z3="5.49097"
                           zFract="0.21133258"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78158"
                           xFract="0.22941358"
                           y3="2.10252"
                           yFract="0.27074094"
                           z3="8.23893"
                           zFract="0.31709413"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.72965"
                           xFract="0.22272657"
                           y3="5.81129"
                           yFract="0.74831827"
                           z3="8.50835"
                           zFract="0.32746338"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51231"
                           xFract="0.70981869"
                           y3="2.08788"
                           yFract="0.26885575"
                           z3="8.51192"
                           zFract="0.32760078"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77081"
                           xFract="0.74310567"
                           y3="6.63533"
                           yFract="0.85442968"
                           z3="10.16009"
                           zFract="0.39103438"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.81417"
                           xFract="0.49114966"
                           y3="3.99541"
                           yFract="0.51448788"
                           z3="8.20166"
                           zFract="0.31565971"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63825"
                           xFract="0.46849648"
                           y3="7.66671"
                           yFract="0.98724021"
                           z3="8.45334"
                           zFract="0.32534619"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.09234"
                           xFract="0.91327873"
                           y3="4.38709"
                           yFract="0.56492441"
                           z3="8.43195"
                           zFract="0.32452295"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66047"
                           xFract="0.98643668"
                           y3="0.11746"
                           yFract="0.01512529"
                           z3="8.37514"
                           zFract="0.32233649"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.04895"
                           xFract="0.26384275"
                           y3="1.89593"
                           yFract="0.2441384"
                           z3="10.88051"
                           zFract="0.4187614"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89491"
                           xFract="0.24400706"
                           y3="5.91891"
                           yFract="0.76217647"
                           z3="11.22355"
                           zFract="0.43196408"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01656"
                           xFract="0.51721136"
                           y3="3.87619"
                           yFract="0.49913596"
                           z3="11.08228"
                           zFract="0.42652698"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0103"
                           xFract="0.00132633"
                           y3="3.95162"
                           yFract="0.50884906"
                           z3="11.00692"
                           zFract="0.42362658"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95904"
                           xFract="0.25226506"
                           y3="3.8246"
                           yFract="0.49249272"
                           z3="11.26107"
                           zFract="0.43340813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9484"
                           xFract="0.25089495"
                           y3="3.89413"
                           yFract="0.50144608"
                           z3="6.80691"
                           zFract="0.26197956"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80891"
                           xFract="0.23293286"
                           y3="0.01843"
                           yFract="0.00237323"
                           z3="7.05353"
                           zFract="0.27147129"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71128"
                           xFract="0.73544001"
                           y3="3.79153"
                           yFract="0.48823431"
                           z3="6.92988"
                           zFract="0.26671234"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86688"
                           xFract="0.75547658"
                           y3="7.73731"
                           yFract="0.99633135"
                           z3="6.99866"
                           zFract="0.26935949"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6682"
                           xFract="0.47235314"
                           y3="2.14365"
                           yFract="0.27603724"
                           z3="9.62575"
                           zFract="0.37046908"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73566"
                           xFract="0.48103994"
                           y3="5.78123"
                           yFract="0.74444745"
                           z3="9.89551"
                           zFract="0.38085142"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73189"
                           xFract="0.99563342"
                           y3="2.27398"
                           yFract="0.2928198"
                           z3="9.70365"
                           zFract="0.37346724"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07108"
                           xFract="0.00915295"
                           y3="5.93459"
                           yFract="0.76419558"
                           z3="9.94396"
                           zFract="0.38271613"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89244"
                           xFract="0.243689"
                           y3="1.86038"
                           yFract="0.23956064"
                           z3="5.48002"
                           zFract="0.21091115"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93002"
                           xFract="0.24852816"
                           y3="5.72443"
                           yFract="0.73713333"
                           z3="5.57781"
                           zFract="0.21467482"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69595"
                           xFract="0.73346597"
                           y3="1.86899"
                           yFract="0.24066935"
                           z3="5.49929"
                           zFract="0.2116528"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80911"
                           xFract="0.74803755"
                           y3="5.7232"
                           yFract="0.73697494"
                           z3="5.6602"
                           zFract="0.21784579"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77489"
                           xFract="0.48609158"
                           y3="3.8108"
                           yFract="0.4907157"
                           z3="5.45569"
                           zFract="0.20997475"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63805"
                           xFract="0.46847073"
                           y3="7.68776"
                           yFract="0.98995081"
                           z3="5.42476"
                           zFract="0.20878434"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09811"
                           xFract="0.0126336"
                           y3="3.81956"
                           yFract="0.49184373"
                           z3="5.51362"
                           zFract="0.21220432"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08989"
                           xFract="0.01157511"
                           y3="7.65263"
                           yFract="0.98542713"
                           z3="5.49036"
                           zFract="0.21130911"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.77757"
                           xFract="0.22889722"
                           y3="2.10335"
                           yFract="0.27084782"
                           z3="8.24035"
                           zFract="0.31714878"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73373"
                           xFract="0.22325195"
                           y3="5.81961"
                           yFract="0.74938963"
                           z3="8.51262"
                           zFract="0.32762772"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5110"
                           xFract="0.70965"
                           y3="2.08925"
                           yFract="0.26903217"
                           z3="8.51488"
                           zFract="0.3277147"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77545"
                           xFract="0.74370316"
                           y3="6.63556"
                           yFract="0.8544593"
                           z3="10.16612"
                           zFract="0.39126646"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82001"
                           xFract="0.49190167"
                           y3="3.9996"
                           yFract="0.51502743"
                           z3="8.20002"
                           zFract="0.31559659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63934"
                           xFract="0.46863684"
                           y3="7.66371"
                           yFract="0.9868539"
                           z3="8.44759"
                           zFract="0.32512489"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.09568"
                           xFract="0.91370883"
                           y3="4.39312"
                           yFract="0.56570089"
                           z3="8.43399"
                           zFract="0.32460146"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66015"
                           xFract="0.98639548"
                           y3="0.11826"
                           yFract="0.01522831"
                           z3="8.37641"
                           zFract="0.32238537"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05404"
                           xFract="0.26449818"
                           y3="1.88929"
                           yFract="0.24328337"
                           z3="10.88279"
                           zFract="0.41884915"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89495"
                           xFract="0.24401221"
                           y3="5.91468"
                           yFract="0.76163177"
                           z3="11.2187"
                           zFract="0.43177742"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01745"
                           xFract="0.51732597"
                           y3="3.8766"
                           yFract="0.49918875"
                           z3="11.08647"
                           zFract="0.42668825"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0150"
                           xFract="0.00193155"
                           y3="3.94545"
                           yFract="0.50805455"
                           z3="11.00858"
                           zFract="0.42369047"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95769"
                           xFract="0.25209122"
                           y3="3.82509"
                           yFract="0.49255582"
                           z3="11.26384"
                           zFract="0.43351474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9502"
                           xFract="0.25112674"
                           y3="3.89467"
                           yFract="0.50151562"
                           z3="6.80613"
                           zFract="0.26194954"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81122"
                           xFract="0.23323032"
                           y3="0.0179"
                           yFract="0.00230498"
                           z3="7.0511"
                           zFract="0.27137777"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70939"
                           xFract="0.73519663"
                           y3="3.79676"
                           yFract="0.48890778"
                           z3="6.92775"
                           zFract="0.26663036"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8653"
                           xFract="0.75527312"
                           y3="7.73816"
                           yFract="0.9964408"
                           z3="7.00463"
                           zFract="0.26958926"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66851"
                           xFract="0.47239306"
                           y3="2.14405"
                           yFract="0.27608875"
                           z3="9.62592"
                           zFract="0.37047563"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73524"
                           xFract="0.48098586"
                           y3="5.7840"
                           yFract="0.74480414"
                           z3="9.89321"
                           zFract="0.3807629"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73227"
                           xFract="0.99568235"
                           y3="2.27163"
                           yFract="0.29251719"
                           z3="9.70284"
                           zFract="0.37343607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0719"
                           xFract="0.00925854"
                           y3="5.93399"
                           yFract="0.76411831"
                           z3="9.94447"
                           zFract="0.38273575"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88867"
                           xFract="0.24320353"
                           y3="1.85669"
                           yFract="0.23908548"
                           z3="5.46707"
                           zFract="0.21041274"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92865"
                           xFract="0.24835175"
                           y3="5.72504"
                           yFract="0.73721188"
                           z3="5.58679"
                           zFract="0.21502044"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69699"
                           xFract="0.73359989"
                           y3="1.8651"
                           yFract="0.24016843"
                           z3="5.49938"
                           zFract="0.21165626"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81626"
                           xFract="0.74895825"
                           y3="5.73488"
                           yFract="0.73847897"
                           z3="5.66948"
                           zFract="0.21820295"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76747"
                           xFract="0.48513611"
                           y3="3.81825"
                           yFract="0.49167504"
                           z3="5.4564"
                           zFract="0.21000208"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63517"
                           xFract="0.46809987"
                           y3="7.68472"
                           yFract="0.98955935"
                           z3="5.41838"
                           zFract="0.20853879"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09022"
                           xFract="0.01161761"
                           y3="3.82796"
                           yFract="0.49292539"
                           z3="5.51803"
                           zFract="0.21237405"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09369"
                           xFract="0.01206444"
                           y3="7.65411"
                           yFract="0.98561771"
                           z3="5.48982"
                           zFract="0.21128832"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.77357"
                           xFract="0.22838214"
                           y3="2.10444"
                           yFract="0.27098818"
                           z3="8.24172"
                           zFract="0.31720151"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.73823"
                           xFract="0.22383141"
                           y3="5.82783"
                           yFract="0.75044812"
                           z3="8.51663"
                           zFract="0.32778205"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51041"
                           xFract="0.70957403"
                           y3="2.09027"
                           yFract="0.26916351"
                           z3="8.51771"
                           zFract="0.32782362"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77973"
                           xFract="0.74425429"
                           y3="6.63564"
                           yFract="0.8544696"
                           z3="10.17231"
                           zFract="0.3915047"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82603"
                           xFract="0.49267687"
                           y3="4.00455"
                           yFract="0.51566484"
                           z3="8.19873"
                           zFract="0.31554694"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64071"
                           xFract="0.46881326"
                           y3="7.66082"
                           yFract="0.98648175"
                           z3="8.44193"
                           zFract="0.32490705"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.0995"
                           xFract="0.91420073"
                           y3="4.39914"
                           yFract="0.56647609"
                           z3="8.43603"
                           zFract="0.32467998"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66023"
                           xFract="0.98640578"
                           y3="0.11891"
                           yFract="0.01531201"
                           z3="8.37798"
                           zFract="0.32244579"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0586"
                           xFract="0.26508537"
                           y3="1.88253"
                           yFract="0.24241289"
                           z3="10.88584"
                           zFract="0.41896654"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89555"
                           xFract="0.24408947"
                           y3="5.9100"
                           yFract="0.76102913"
                           z3="11.2137"
                           zFract="0.43158498"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01781"
                           xFract="0.51737232"
                           y3="3.87715"
                           yFract="0.49925957"
                           z3="11.09042"
                           zFract="0.42684027"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02017"
                           xFract="0.00259729"
                           y3="3.93965"
                           yFract="0.50730768"
                           z3="11.01114"
                           zFract="0.423789"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95634"
                           xFract="0.25191738"
                           y3="3.82573"
                           yFract="0.49263823"
                           z3="11.2668"
                           zFract="0.43362866"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95201"
                           xFract="0.25135981"
                           y3="3.89526"
                           yFract="0.50159159"
                           z3="6.80529"
                           zFract="0.26191721"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81364"
                           xFract="0.23354194"
                           y3="0.01732"
                           yFract="0.00223029"
                           z3="7.0485"
                           zFract="0.2712777"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70743"
                           xFract="0.73494424"
                           y3="3.80211"
                           yFract="0.48959669"
                           z3="6.92545"
                           zFract="0.26654184"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86358"
                           xFract="0.75505164"
                           y3="7.73906"
                           yFract="0.9965567"
                           z3="7.01073"
                           zFract="0.26982404"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66889"
                           xFract="0.47244199"
                           y3="2.14441"
                           yFract="0.27613511"
                           z3="9.62606"
                           zFract="0.37048101"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73481"
                           xFract="0.48093049"
                           y3="5.78687"
                           yFract="0.74517371"
                           z3="9.89085"
                           zFract="0.38067207"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7326"
                           xFract="0.99572484"
                           y3="2.2691"
                           yFract="0.2921914"
                           z3="9.70193"
                           zFract="0.37340105"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07269"
                           xFract="0.00936027"
                           y3="5.9334"
                           yFract="0.76404234"
                           z3="9.94501"
                           zFract="0.38275654"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88473"
                           xFract="0.24269618"
                           y3="1.85325"
                           yFract="0.23864251"
                           z3="5.45417"
                           zFract="0.20991625"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92712"
                           xFract="0.24815473"
                           y3="5.72579"
                           yFract="0.73730846"
                           z3="5.59598"
                           zFract="0.21537413"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69856"
                           xFract="0.73380206"
                           y3="1.8613"
                           yFract="0.23967911"
                           z3="5.4999"
                           zFract="0.21167628"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82342"
                           xFract="0.74988024"
                           y3="5.7467"
                           yFract="0.74000103"
                           z3="5.67901"
                           zFract="0.21856974"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76016"
                           xFract="0.4841948"
                           y3="3.82597"
                           yFract="0.49266914"
                           z3="5.45729"
                           zFract="0.21003633"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63265"
                           xFract="0.46777537"
                           y3="7.68157"
                           yFract="0.98915373"
                           z3="5.41209"
                           zFract="0.20829671"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08144"
                           xFract="0.01048701"
                           y3="3.83645"
                           yFract="0.49401865"
                           z3="5.52263"
                           zFract="0.21255109"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09715"
                           xFract="0.01250998"
                           y3="7.65584"
                           yFract="0.98584048"
                           z3="5.48935"
                           zFract="0.21127023"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.7696"
                           xFract="0.22787092"
                           y3="2.10581"
                           yFract="0.27116459"
                           z3="8.24301"
                           zFract="0.31725116"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74316"
                           xFract="0.22446625"
                           y3="5.83593"
                           yFract="0.75149115"
                           z3="8.52037"
                           zFract="0.327926"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51055"
                           xFract="0.70959206"
                           y3="2.09094"
                           yFract="0.26924979"
                           z3="8.52039"
                           zFract="0.32792677"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78362"
                           xFract="0.74475521"
                           y3="6.63557"
                           yFract="0.85446058"
                           z3="10.17866"
                           zFract="0.39174909"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83219"
                           xFract="0.49347009"
                           y3="4.01025"
                           yFract="0.51639883"
                           z3="8.19779"
                           zFract="0.31551076"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64237"
                           xFract="0.46902702"
                           y3="7.65804"
                           yFract="0.98612377"
                           z3="8.43636"
                           zFract="0.32469268"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.1038"
                           xFract="0.91475444"
                           y3="4.40512"
                           yFract="0.56724613"
                           z3="8.43801"
                           zFract="0.32475618"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66073"
                           xFract="0.98647016"
                           y3="0.11943"
                           yFract="0.01537897"
                           z3="8.37986"
                           zFract="0.32251815"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06262"
                           xFract="0.26560303"
                           y3="1.87565"
                           yFract="0.24152695"
                           z3="10.88965"
                           zFract="0.41911318"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89672"
                           xFract="0.24424013"
                           y3="5.90487"
                           yFract="0.76036854"
                           z3="11.20858"
                           zFract="0.43138793"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01762"
                           xFract="0.51734786"
                           y3="3.87784"
                           yFract="0.49934843"
                           z3="11.09409"
                           zFract="0.42698152"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02583"
                           xFract="0.00332612"
                           y3="3.93424"
                           yFract="0.50661104"
                           z3="11.0146"
                           zFract="0.42392216"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95502"
                           xFract="0.25174741"
                           y3="3.82651"
                           yFract="0.49273867"
                           z3="11.26997"
                           zFract="0.43375066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95383"
                           xFract="0.25159417"
                           y3="3.89589"
                           yFract="0.50167272"
                           z3="6.80437"
                           zFract="0.2618818"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81615"
                           xFract="0.23386515"
                           y3="0.01668"
                           yFract="0.00214788"
                           z3="7.04574"
                           zFract="0.27117148"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70541"
                           xFract="0.73468413"
                           y3="3.80756"
                           yFract="0.49029849"
                           z3="6.92296"
                           zFract="0.26644601"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.86172"
                           xFract="0.75481212"
                           y3="7.74002"
                           yFract="0.99668032"
                           z3="7.01695"
                           zFract="0.27006343"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66934"
                           xFract="0.47249994"
                           y3="2.14473"
                           yFract="0.27617631"
                           z3="9.62615"
                           zFract="0.37048448"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73437"
                           xFract="0.48087383"
                           y3="5.78984"
                           yFract="0.74555616"
                           z3="9.88842"
                           zFract="0.38057854"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73288"
                           xFract="0.9957609"
                           y3="2.26639"
                           yFract="0.29184244"
                           z3="9.70095"
                           zFract="0.37336333"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07345"
                           xFract="0.00945814"
                           y3="5.93282"
                           yFract="0.76396765"
                           z3="9.94555"
                           zFract="0.38277732"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88063"
                           xFract="0.24216822"
                           y3="1.85012"
                           yFract="0.23823946"
                           z3="5.44138"
                           zFract="0.209424"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92544"
                           xFract="0.2479384"
                           y3="5.72671"
                           yFract="0.73742692"
                           z3="5.60537"
                           zFract="0.21573553"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70064"
                           xFract="0.7340699"
                           y3="1.85763"
                           yFract="0.23920652"
                           z3="5.50085"
                           zFract="0.21171284"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83055"
                           xFract="0.75079837"
                           y3="5.75863"
                           yFract="0.74153725"
                           z3="5.6888"
                           zFract="0.21894653"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7530"
                           xFract="0.48327281"
                           y3="3.83391"
                           yFract="0.49369157"
                           z3="5.45836"
                           zFract="0.21007751"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6305"
                           xFract="0.46749852"
                           y3="7.67833"
                           yFract="0.98873651"
                           z3="5.40591"
                           zFract="0.20805885"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07177"
                           xFract="0.0092418"
                           y3="3.84501"
                           yFract="0.49512091"
                           z3="5.52744"
                           zFract="0.21273622"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10025"
                           xFract="0.01290917"
                           y3="7.65782"
                           yFract="0.98609544"
                           z3="5.48895"
                           zFract="0.21125484"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.7657"
                           xFract="0.22736872"
                           y3="2.10748"
                           yFract="0.27137964"
                           z3="8.24417"
                           zFract="0.31729581"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.74852"
                           xFract="0.22515646"
                           y3="5.84392"
                           yFract="0.75252002"
                           z3="8.52378"
                           zFract="0.32805724"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51146"
                           xFract="0.70970924"
                           y3="2.09127"
                           yFract="0.26929228"
                           z3="8.5229"
                           zFract="0.32802337"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78708"
                           xFract="0.74520075"
                           y3="6.63536"
                           yFract="0.85443354"
                           z3="10.18515"
                           zFract="0.39199888"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83848"
                           xFract="0.49428005"
                           y3="4.01673"
                           yFract="0.51723325"
                           z3="8.19721"
                           zFract="0.31548844"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64436"
                           xFract="0.46928327"
                           y3="7.65538"
                           yFract="0.98578125"
                           z3="8.43088"
                           zFract="0.32448177"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.10853"
                           xFract="0.91536352"
                           y3="4.41103"
                           yFract="0.56800716"
                           z3="8.43992"
                           zFract="0.32482969"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66169"
                           xFract="0.98659378"
                           y3="0.11979"
                           yFract="0.01542533"
                           z3="8.38204"
                           zFract="0.32260205"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06609"
                           xFract="0.26604986"
                           y3="1.86867"
                           yFract="0.24062814"
                           z3="10.89422"
                           zFract="0.41928906"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8985"
                           xFract="0.24446934"
                           y3="5.89929"
                           yFract="0.75965"
                           z3="11.20337"
                           zFract="0.43118741"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01684"
                           xFract="0.51724742"
                           y3="3.87867"
                           yFract="0.4994553"
                           z3="11.09744"
                           zFract="0.42711045"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03196"
                           xFract="0.00411548"
                           y3="3.92922"
                           yFract="0.50596461"
                           z3="11.01897"
                           zFract="0.42409035"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95372"
                           xFract="0.25158"
                           y3="3.82742"
                           yFract="0.49285586"
                           z3="11.27336"
                           zFract="0.43388114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95565"
                           xFract="0.25182853"
                           y3="3.89656"
                           yFract="0.50175899"
                           z3="6.80339"
                           zFract="0.26184408"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81876"
                           xFract="0.23420124"
                           y3="0.01598"
                           yFract="0.00205774"
                           z3="7.04282"
                           zFract="0.27105909"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70334"
                           xFract="0.73441757"
                           y3="3.81313"
                           yFract="0.49101574"
                           z3="6.9203"
                           zFract="0.26634363"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85973"
                           xFract="0.75455587"
                           y3="7.74104"
                           yFract="0.99681166"
                           z3="7.02329"
                           zFract="0.27030744"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66984"
                           xFract="0.47256432"
                           y3="2.1450"
                           yFract="0.27621108"
                           z3="9.62621"
                           zFract="0.37048679"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73393"
                           xFract="0.48081717"
                           y3="5.79292"
                           yFract="0.74595277"
                           z3="9.88594"
                           zFract="0.38048309"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73311"
                           xFract="0.99579052"
                           y3="2.2635"
                           yFract="0.29147029"
                           z3="9.69987"
                           zFract="0.37332176"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07418"
                           xFract="0.00955214"
                           y3="5.93225"
                           yFract="0.76389425"
                           z3="9.94612"
                           zFract="0.38279926"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87637"
                           xFract="0.24161967"
                           y3="1.84733"
                           yFract="0.23788019"
                           z3="5.42876"
                           zFract="0.20893829"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9236"
                           xFract="0.24770146"
                           y3="5.7278"
                           yFract="0.73756728"
                           z3="5.61497"
                           zFract="0.21610501"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7032"
                           xFract="0.73439955"
                           y3="1.85411"
                           yFract="0.23875325"
                           z3="5.50227"
                           zFract="0.21176749"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83763"
                           xFract="0.75171006"
                           y3="5.77059"
                           yFract="0.74307734"
                           z3="5.69882"
                           zFract="0.21933217"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74607"
                           xFract="0.48238044"
                           y3="3.84204"
                           yFract="0.49473847"
                           z3="5.45959"
                           zFract="0.21012485"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62873"
                           xFract="0.4672706"
                           y3="7.67502"
                           yFract="0.98831028"
                           z3="5.39988"
                           zFract="0.20782678"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06122"
                           xFract="0.00788328"
                           y3="3.8536"
                           yFract="0.49622705"
                           z3="5.53245"
                           zFract="0.21292904"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10298"
                           xFract="0.01326071"
                           y3="7.66004"
                           yFract="0.98638131"
                           z3="5.48861"
                           zFract="0.21124175"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.76189"
                           xFract="0.22687811"
                           y3="2.10947"
                           yFract="0.27163589"
                           z3="8.24518"
                           zFract="0.31733468"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.75434"
                           xFract="0.2259059"
                           y3="5.85176"
                           yFract="0.75352958"
                           z3="8.52685"
                           zFract="0.32817539"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51313"
                           xFract="0.70992428"
                           y3="2.09125"
                           yFract="0.26928971"
                           z3="8.52525"
                           zFract="0.32811381"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79009"
                           xFract="0.74558835"
                           y3="6.63501"
                           yFract="0.85438847"
                           z3="10.19179"
                           zFract="0.39225443"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84487"
                           xFract="0.49510289"
                           y3="4.02398"
                           yFract="0.51816683"
                           z3="8.19701"
                           zFract="0.31548074"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64668"
                           xFract="0.46958201"
                           y3="7.65289"
                           yFract="0.98546061"
                           z3="8.42549"
                           zFract="0.32427432"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.11369"
                           xFract="0.91602797"
                           y3="4.41685"
                           yFract="0.5687566"
                           z3="8.44172"
                           zFract="0.32489897"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66309"
                           xFract="0.98677406"
                           y3="0.11999"
                           yFract="0.01545108"
                           z3="8.38452"
                           zFract="0.3226975"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06903"
                           xFract="0.26642844"
                           y3="1.86161"
                           yFract="0.23971902"
                           z3="10.89953"
                           zFract="0.41949343"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90088"
                           xFract="0.24477581"
                           y3="5.89327"
                           yFract="0.75887481"
                           z3="11.19811"
                           zFract="0.43098497"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01544"
                           xFract="0.51706714"
                           y3="3.87964"
                           yFract="0.49958021"
                           z3="11.10044"
                           zFract="0.42722591"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03857"
                           xFract="0.00496665"
                           y3="3.92462"
                           yFract="0.50537227"
                           z3="11.02427"
                           zFract="0.42429434"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95247"
                           xFract="0.25141904"
                           y3="3.82847"
                           yFract="0.49299106"
                           z3="11.27695"
                           zFract="0.43401931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95746"
                           xFract="0.2520616"
                           y3="3.89728"
                           yFract="0.50185171"
                           z3="6.80235"
                           zFract="0.26180405"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82146"
                           xFract="0.23454892"
                           y3="0.01522"
                           yFract="0.00195988"
                           z3="7.03973"
                           zFract="0.27094017"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70123"
                           xFract="0.73414587"
                           y3="3.81882"
                           yFract="0.49174844"
                           z3="6.91747"
                           zFract="0.26623471"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8576"
                           xFract="0.75428159"
                           y3="7.74213"
                           yFract="0.99695202"
                           z3="7.02977"
                           zFract="0.27055683"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6704"
                           xFract="0.47263643"
                           y3="2.14525"
                           yFract="0.27624327"
                           z3="9.62625"
                           zFract="0.37048833"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73348"
                           xFract="0.48075923"
                           y3="5.7961"
                           yFract="0.74636226"
                           z3="9.8834"
                           zFract="0.38038533"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73328"
                           xFract="0.99581241"
                           y3="2.26043"
                           yFract="0.29107497"
                           z3="9.69872"
                           zFract="0.3732775"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07487"
                           xFract="0.00964099"
                           y3="5.93168"
                           yFract="0.76382086"
                           z3="9.9467"
                           zFract="0.38282158"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87197"
                           xFract="0.24105308"
                           y3="1.84493"
                           yFract="0.23757115"
                           z3="5.41634"
                           zFract="0.20846028"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92163"
                           xFract="0.24744778"
                           y3="5.72908"
                           yFract="0.73773211"
                           z3="5.62474"
                           zFract="0.21648103"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70621"
                           xFract="0.73478714"
                           y3="1.8508"
                           yFract="0.23832702"
                           z3="5.50413"
                           zFract="0.21183908"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84463"
                           xFract="0.75261145"
                           y3="5.78249"
                           yFract="0.7446097"
                           z3="5.70902"
                           zFract="0.21972474"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73944"
                           xFract="0.48152669"
                           y3="3.85033"
                           yFract="0.49580597"
                           z3="5.46097"
                           zFract="0.21017797"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62735"
                           xFract="0.46709289"
                           y3="7.67164"
                           yFract="0.98787504"
                           z3="5.39401"
                           zFract="0.20760086"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04983"
                           xFract="0.0064166"
                           y3="3.86215"
                           yFract="0.49732803"
                           z3="5.53765"
                           zFract="0.21312917"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10533"
                           xFract="0.01356332"
                           y3="7.66252"
                           yFract="0.98670066"
                           z3="5.48835"
                           zFract="0.21123175"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75824"
                           xFract="0.2264081"
                           y3="2.11179"
                           yFract="0.27193464"
                           z3="8.24599"
                           zFract="0.31736585"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76061"
                           xFract="0.22671328"
                           y3="5.85943"
                           yFract="0.75451724"
                           z3="8.52954"
                           zFract="0.32827893"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51556"
                           xFract="0.71023719"
                           y3="2.09089"
                           yFract="0.26924335"
                           z3="8.52741"
                           zFract="0.32819695"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7926"
                           xFract="0.74591156"
                           y3="6.63454"
                           yFract="0.85432795"
                           z3="10.19855"
                           zFract="0.39251461"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85132"
                           xFract="0.49593345"
                           y3="4.03197"
                           yFract="0.5191957"
                           z3="8.19719"
                           zFract="0.31548767"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64939"
                           xFract="0.46993098"
                           y3="7.6506"
                           yFract="0.98516573"
                           z3="8.42021"
                           zFract="0.32407111"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.11923"
                           xFract="0.91674135"
                           y3="4.42253"
                           yFract="0.56948801"
                           z3="8.44337"
                           zFract="0.32496247"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66497"
                           xFract="0.98701615"
                           y3="0.12004"
                           yFract="0.01545752"
                           z3="8.38729"
                           zFract="0.32280411"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07145"
                           xFract="0.26674007"
                           y3="1.85448"
                           yFract="0.2388009"
                           z3="10.90554"
                           zFract="0.41972474"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90386"
                           xFract="0.24515955"
                           y3="5.88682"
                           yFract="0.75804425"
                           z3="11.19282"
                           zFract="0.43078137"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0134"
                           xFract="0.51680445"
                           y3="3.88075"
                           yFract="0.49972315"
                           z3="11.10305"
                           zFract="0.42732636"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04563"
                           xFract="0.00587576"
                           y3="3.92045"
                           yFract="0.5048353"
                           z3="11.0305"
                           zFract="0.42453411"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95127"
                           xFract="0.25126452"
                           y3="3.82964"
                           yFract="0.49314172"
                           z3="11.28076"
                           zFract="0.43416594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95925"
                           xFract="0.2522921"
                           y3="3.89804"
                           yFract="0.50194957"
                           z3="6.80125"
                           zFract="0.26176172"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82425"
                           xFract="0.23490819"
                           y3="0.0144"
                           yFract="0.00185428"
                           z3="7.03647"
                           zFract="0.2708147"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69909"
                           xFract="0.7338703"
                           y3="3.82461"
                           yFract="0.49249401"
                           z3="6.91448"
                           zFract="0.26611963"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85535"
                           xFract="0.75399186"
                           y3="7.74328"
                           yFract="0.99710011"
                           z3="7.03636"
                           zFract="0.27081047"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67102"
                           xFract="0.47271627"
                           y3="2.14545"
                           yFract="0.27626903"
                           z3="9.62626"
                           zFract="0.37048871"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73302"
                           xFract="0.48069999"
                           y3="5.79938"
                           yFract="0.74678462"
                           z3="9.8808"
                           zFract="0.38028527"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73341"
                           xFract="0.99582915"
                           y3="2.25718"
                           yFract="0.29065647"
                           z3="9.69748"
                           zFract="0.37322978"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07552"
                           xFract="0.00972469"
                           y3="5.93113"
                           yFract="0.76375003"
                           z3="9.9473"
                           zFract="0.38284467"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86744"
                           xFract="0.24046975"
                           y3="1.84297"
                           yFract="0.23731876"
                           z3="5.40421"
                           zFract="0.20799343"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91951"
                           xFract="0.24717479"
                           y3="5.73054"
                           yFract="0.73792011"
                           z3="5.6346"
                           zFract="0.21686051"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70964"
                           xFract="0.73522882"
                           y3="1.84773"
                           yFract="0.2379317"
                           z3="5.50644"
                           zFract="0.21192798"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85148"
                           xFract="0.75349352"
                           y3="5.79428"
                           yFract="0.74612789"
                           z3="5.71938"
                           zFract="0.22012347"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7332"
                           xFract="0.48072317"
                           y3="3.85872"
                           yFract="0.49688635"
                           z3="5.4625"
                           zFract="0.21023685"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62636"
                           xFract="0.46696541"
                           y3="7.66822"
                           yFract="0.98743465"
                           z3="5.38832"
                           zFract="0.20738186"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03765"
                           xFract="0.00484818"
                           y3="3.87062"
                           yFract="0.49841871"
                           z3="5.54301"
                           zFract="0.21333546"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1073"
                           xFract="0.01381699"
                           y3="7.66524"
                           yFract="0.98705092"
                           z3="5.48816"
                           zFract="0.21122443"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75477"
                           xFract="0.22596127"
                           y3="2.11445"
                           yFract="0.27227716"
                           z3="8.24659"
                           zFract="0.31738894"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.76733"
                           xFract="0.22757861"
                           y3="5.86689"
                           yFract="0.75547786"
                           z3="8.53183"
                           zFract="0.32836706"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.51876"
                           xFract="0.71064926"
                           y3="2.09022"
                           yFract="0.26915707"
                           z3="8.52939"
                           zFract="0.32827315"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79459"
                           xFract="0.74616781"
                           y3="6.63395"
                           yFract="0.85425198"
                           z3="10.20543"
                           zFract="0.3927794"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85778"
                           xFract="0.4967653"
                           y3="4.04069"
                           yFract="0.52031858"
                           z3="8.19775"
                           zFract="0.31550923"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6525"
                           xFract="0.47033145"
                           y3="7.64854"
                           yFract="0.98490046"
                           z3="8.41504"
                           zFract="0.32387213"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.12513"
                           xFract="0.91750109"
                           y3="4.42801"
                           yFract="0.57019367"
                           z3="8.44481"
                           zFract="0.3250179"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.66731"
                           xFract="0.98731747"
                           y3="0.11992"
                           yFract="0.01544207"
                           z3="8.39034"
                           zFract="0.32292149"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07337"
                           xFract="0.2669873"
                           y3="1.84732"
                           yFract="0.2378789"
                           z3="10.91221"
                           zFract="0.41998145"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90746"
                           xFract="0.24562312"
                           y3="5.87995"
                           yFract="0.7571596"
                           z3="11.18755"
                           zFract="0.43057854"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01069"
                           xFract="0.51645548"
                           y3="3.88197"
                           yFract="0.49988024"
                           z3="11.10525"
                           zFract="0.42741104"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05308"
                           xFract="0.0068351"
                           y3="3.91675"
                           yFract="0.50435886"
                           z3="11.03764"
                           zFract="0.42480891"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95013"
                           xFract="0.25111772"
                           y3="3.83093"
                           yFract="0.49330784"
                           z3="11.28478"
                           zFract="0.43432066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96101"
                           xFract="0.25251874"
                           y3="3.89886"
                           yFract="0.50205516"
                           z3="6.8001"
                           zFract="0.26171746"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82711"
                           xFract="0.23527647"
                           y3="0.01351"
                           yFract="0.00173968"
                           z3="7.03306"
                           zFract="0.27068346"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69693"
                           xFract="0.73359216"
                           y3="3.83049"
                           yFract="0.49325118"
                           z3="6.91133"
                           zFract="0.2659984"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85296"
                           xFract="0.7536841"
                           y3="7.74451"
                           yFract="0.99725849"
                           z3="7.04306"
                           zFract="0.27106833"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67169"
                           xFract="0.47280254"
                           y3="2.14563"
                           yFract="0.2762922"
                           z3="9.62625"
                           zFract="0.37048833"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73257"
                           xFract="0.48064205"
                           y3="5.80275"
                           yFract="0.74721857"
                           z3="9.87817"
                           zFract="0.38018405"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73347"
                           xFract="0.99583687"
                           y3="2.25375"
                           yFract="0.29021479"
                           z3="9.69618"
                           zFract="0.37317974"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07614"
                           xFract="0.00980453"
                           y3="5.93059"
                           yFract="0.7636805"
                           z3="9.94792"
                           zFract="0.38286854"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86285"
                           xFract="0.2398787"
                           y3="1.8415"
                           yFract="0.23712947"
                           z3="5.39247"
                           zFract="0.20754159"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91724"
                           xFract="0.24688248"
                           y3="5.73219"
                           yFract="0.73813258"
                           z3="5.64453"
                           zFract="0.21724269"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71345"
                           xFract="0.73571944"
                           y3="1.84494"
                           yFract="0.23757243"
                           z3="5.50917"
                           zFract="0.21203305"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85815"
                           xFract="0.75435242"
                           y3="5.80587"
                           yFract="0.74762034"
                           z3="5.72986"
                           zFract="0.22052681"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72742"
                           xFract="0.47997888"
                           y3="3.86714"
                           yFract="0.49797059"
                           z3="5.46417"
                           zFract="0.21030112"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62575"
                           xFract="0.46688686"
                           y3="7.66479"
                           yFract="0.98699297"
                           z3="5.38284"
                           zFract="0.20717095"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02477"
                           xFract="0.00318963"
                           y3="3.87895"
                           yFract="0.49949136"
                           z3="5.54851"
                           zFract="0.21354714"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10889"
                           xFract="0.01402174"
                           y3="7.66818"
                           yFract="0.9874295"
                           z3="5.48803"
                           zFract="0.21121943"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75156"
                           xFract="0.22554792"
                           y3="2.11745"
                           yFract="0.27266347"
                           z3="8.24693"
                           zFract="0.31740203"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.77447"
                           xFract="0.22849803"
                           y3="5.87409"
                           yFract="0.75640501"
                           z3="8.5337"
                           zFract="0.32843903"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52269"
                           xFract="0.71115532"
                           y3="2.08924"
                           yFract="0.26903088"
                           z3="8.53116"
                           zFract="0.32834127"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79605"
                           xFract="0.74635582"
                           y3="6.63324"
                           yFract="0.85416055"
                           z3="10.21238"
                           zFract="0.39304689"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86422"
                           xFract="0.49759458"
                           y3="4.05009"
                           yFract="0.52152901"
                           z3="8.1987"
                           zFract="0.31554579"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65605"
                           xFract="0.47078859"
                           y3="7.64676"
                           yFract="0.98467125"
                           z3="8.40998"
                           zFract="0.32367738"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.13131"
                           xFract="0.91829689"
                           y3="4.43324"
                           yFract="0.57086714"
                           z3="8.44602"
                           zFract="0.32506447"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67014"
                           xFract="0.98768189"
                           y3="0.11963"
                           yFract="0.01540472"
                           z3="8.39365"
                           zFract="0.32304889"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07482"
                           xFract="0.26717402"
                           y3="1.84016"
                           yFract="0.23695691"
                           z3="10.91948"
                           zFract="0.42026125"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91166"
                           xFract="0.24616395"
                           y3="5.8727"
                           yFract="0.75622602"
                           z3="11.18232"
                           zFract="0.43037725"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.00732"
                           xFract="0.51602153"
                           y3="3.88327"
                           yFract="0.50004764"
                           z3="11.10698"
                           zFract="0.42747762"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0609"
                           xFract="0.00784208"
                           y3="3.91353"
                           yFract="0.50394422"
                           z3="11.04566"
                           zFract="0.42511758"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94908"
                           xFract="0.25098251"
                           y3="3.83232"
                           yFract="0.49348683"
                           z3="11.28901"
                           zFract="0.43448346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96273"
                           xFract="0.25274022"
                           y3="3.89972"
                           yFract="0.50216591"
                           z3="6.7989"
                           zFract="0.26167127"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83004"
                           xFract="0.23565376"
                           y3="0.01257"
                           yFract="0.00161864"
                           z3="7.0295"
                           zFract="0.27054644"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69477"
                           xFract="0.73331402"
                           y3="3.83646"
                           yFract="0.49401993"
                           z3="6.90804"
                           zFract="0.26587178"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.85046"
                           xFract="0.75336218"
                           y3="7.7458"
                           yFract="0.99742461"
                           z3="7.04986"
                           zFract="0.27133004"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67241"
                           xFract="0.47289526"
                           y3="2.14577"
                           yFract="0.27631023"
                           z3="9.62624"
                           zFract="0.37048794"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73213"
                           xFract="0.48058539"
                           y3="5.80619"
                           yFract="0.74766154"
                           z3="9.8755"
                           zFract="0.38008129"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73349"
                           xFract="0.99583945"
                           y3="2.25017"
                           yFract="0.28975379"
                           z3="9.69481"
                           zFract="0.37312702"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07671"
                           xFract="0.00987793"
                           y3="5.93005"
                           yFract="0.76361096"
                           z3="9.94856"
                           zFract="0.38289317"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85824"
                           xFract="0.23928507"
                           y3="1.84057"
                           yFract="0.23700971"
                           z3="5.38122"
                           zFract="0.2071086"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91484"
                           xFract="0.24657344"
                           y3="5.73404"
                           yFract="0.73837081"
                           z3="5.65446"
                           zFract="0.21762487"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7176"
                           xFract="0.73625383"
                           y3="1.84248"
                           yFract="0.23725566"
                           z3="5.51231"
                           zFract="0.2121539"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86455"
                           xFract="0.75517654"
                           y3="5.81717"
                           yFract="0.74907543"
                           z3="5.74036"
                           zFract="0.22093093"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72217"
                           xFract="0.47930284"
                           y3="3.87552"
                           yFract="0.49904968"
                           z3="5.46593"
                           zFract="0.21036886"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62554"
                           xFract="0.46685982"
                           y3="7.66138"
                           yFract="0.98655386"
                           z3="5.3776"
                           zFract="0.20696928"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01126"
                           xFract="0.00144995"
                           y3="3.88709"
                           yFract="0.50053955"
                           z3="5.55411"
                           zFract="0.21376267"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11008"
                           xFract="0.01417497"
                           y3="7.67135"
                           yFract="0.9878377"
                           z3="5.48793"
                           zFract="0.21121558"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74864"
                           xFract="0.22517191"
                           y3="2.12079"
                           yFract="0.27309356"
                           z3="8.24698"
                           zFract="0.31740395"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.78201"
                           xFract="0.22946895"
                           y3="5.88101"
                           yFract="0.75729609"
                           z3="8.53514"
                           zFract="0.32849445"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.52733"
                           xFract="0.71175281"
                           y3="2.0880"
                           yFract="0.2688712"
                           z3="8.53272"
                           zFract="0.32840131"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79696"
                           xFract="0.746473"
                           y3="6.63243"
                           yFract="0.85405625"
                           z3="10.21938"
                           zFract="0.3933163"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87056"
                           xFract="0.49841098"
                           y3="4.0601"
                           yFract="0.522818"
                           z3="8.20002"
                           zFract="0.31559659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66003"
                           xFract="0.47130109"
                           y3="7.64531"
                           yFract="0.98448453"
                           z3="8.40503"
                           zFract="0.32348687"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.13774"
                           xFract="0.91912488"
                           y3="4.43816"
                           yFract="0.57150068"
                           z3="8.44694"
                           zFract="0.32509987"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67345"
                           xFract="0.98810812"
                           y3="0.11918"
                           yFract="0.01534678"
                           z3="8.39721"
                           zFract="0.3231859"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07581"
                           xFract="0.2673015"
                           y3="1.83306"
                           yFract="0.23604265"
                           z3="10.92727"
                           zFract="0.42056107"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91644"
                           xFract="0.24677947"
                           y3="5.86512"
                           yFract="0.75524994"
                           z3="11.17719"
                           zFract="0.43017981"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0033"
                           xFract="0.51550388"
                           y3="3.88463"
                           yFract="0.50022277"
                           z3="11.10821"
                           zFract="0.42752496"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06899"
                           xFract="0.00888382"
                           y3="3.91077"
                           yFract="0.50358881"
                           z3="11.05449"
                           zFract="0.42545742"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94813"
                           xFract="0.25086018"
                           y3="3.8338"
                           yFract="0.49367741"
                           z3="11.29342"
                           zFract="0.43465319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9644"
                           xFract="0.25295527"
                           y3="3.90063"
                           yFract="0.50228309"
                           z3="6.79768"
                           zFract="0.26162432"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83302"
                           xFract="0.2360375"
                           y3="0.01155"
                           yFract="0.00148729"
                           z3="7.02581"
                           zFract="0.27040442"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69262"
                           xFract="0.73303716"
                           y3="3.8425"
                           yFract="0.4947977"
                           z3="6.90462"
                           zFract="0.26574015"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84786"
                           xFract="0.75302738"
                           y3="7.74717"
                           yFract="0.99760102"
                           z3="7.05673"
                           zFract="0.27159445"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67316"
                           xFract="0.47299184"
                           y3="2.14589"
                           yFract="0.27632568"
                           z3="9.62623"
                           zFract="0.37048756"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73169"
                           xFract="0.48052873"
                           y3="5.8097"
                           yFract="0.74811352"
                           z3="9.8728"
                           zFract="0.37997737"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73344"
                           xFract="0.99583301"
                           y3="2.24645"
                           yFract="0.28927477"
                           z3="9.69339"
                           zFract="0.37307236"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07724"
                           xFract="0.00994617"
                           y3="5.92952"
                           yFract="0.76354271"
                           z3="9.94922"
                           zFract="0.38291857"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85371"
                           xFract="0.23870174"
                           y3="1.84019"
                           yFract="0.23696078"
                           z3="5.37052"
                           zFract="0.20669679"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91229"
                           xFract="0.24624507"
                           y3="5.73609"
                           yFract="0.73863478"
                           z3="5.66432"
                           zFract="0.21800436"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72202"
                           xFract="0.73682299"
                           y3="1.84038"
                           yFract="0.23698524"
                           z3="5.51581"
                           zFract="0.21228861"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87063"
                           xFract="0.75595946"
                           y3="5.82812"
                           yFract="0.75048546"
                           z3="5.75081"
                           zFract="0.22133312"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71753"
                           xFract="0.47870535"
                           y3="3.88379"
                           yFract="0.50011461"
                           z3="5.46774"
                           zFract="0.21043852"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6257"
                           xFract="0.46688042"
                           y3="7.65803"
                           yFract="0.98612249"
                           z3="5.37263"
                           zFract="0.206778"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76303"
                           xFract="0.99964331"
                           y3="3.8950"
                           yFract="0.50155811"
                           z3="5.55979"
                           zFract="0.21398128"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11089"
                           xFract="0.01427928"
                           y3="7.67472"
                           yFract="0.98827165"
                           z3="5.48788"
                           zFract="0.21121366"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74607"
                           xFract="0.22484097"
                           y3="2.12448"
                           yFract="0.27356872"
                           z3="8.2467"
                           zFract="0.31739318"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.78991"
                           xFract="0.23048623"
                           y3="5.88763"
                           yFract="0.75814855"
                           z3="8.53611"
                           zFract="0.32853179"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53262"
                           xFract="0.71243401"
                           y3="2.08652"
                           yFract="0.26868063"
                           z3="8.53408"
                           zFract="0.32845366"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79732"
                           xFract="0.74651935"
                           y3="6.63151"
                           yFract="0.85393778"
                           z3="10.22638"
                           zFract="0.39358571"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8768"
                           xFract="0.4992145"
                           y3="4.07067"
                           yFract="0.52417909"
                           z3="8.20169"
                           zFract="0.31566087"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66447"
                           xFract="0.47187283"
                           y3="7.64424"
                           yFract="0.98434675"
                           z3="8.4002"
                           zFract="0.32330098"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.14438"
                           xFract="0.91997991"
                           y3="4.44274"
                           yFract="0.57209045"
                           z3="8.44757"
                           zFract="0.32512412"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.67724"
                           xFract="0.98859615"
                           y3="0.11854"
                           yFract="0.01526436"
                           z3="8.4010"
                           zFract="0.32333177"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0764"
                           xFract="0.26737748"
                           y3="1.82605"
                           yFract="0.23513997"
                           z3="10.9355"
                           zFract="0.42087782"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92177"
                           xFract="0.24746581"
                           y3="5.85728"
                           yFract="0.75424039"
                           z3="11.1722"
                           zFract="0.42998776"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99863"
                           xFract="0.51490252"
                           y3="3.88603"
                           yFract="0.50040305"
                           z3="11.10888"
                           zFract="0.42755075"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07728"
                           xFract="0.00995133"
                           y3="3.90847"
                           yFract="0.50329264"
                           z3="11.06404"
                           zFract="0.42582498"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9473"
                           xFract="0.2507533"
                           y3="3.83536"
                           yFract="0.49387829"
                           z3="11.29802"
                           zFract="0.43483023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96599"
                           xFract="0.25316001"
                           y3="3.90159"
                           yFract="0.50240671"
                           z3="6.79644"
                           zFract="0.26157659"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83604"
                           xFract="0.23642638"
                           y3="0.01048"
                           yFract="0.00134951"
                           z3="7.0220"
                           zFract="0.27025779"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69049"
                           xFract="0.73276288"
                           y3="3.84857"
                           yFract="0.49557934"
                           z3="6.9011"
                           zFract="0.26560467"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84516"
                           xFract="0.7526797"
                           y3="7.7486"
                           yFract="0.99778516"
                           z3="7.06366"
                           zFract="0.27186117"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67394"
                           xFract="0.47309228"
                           y3="2.14598"
                           yFract="0.27633727"
                           z3="9.62622"
                           zFract="0.37048717"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73127"
                           xFract="0.48047465"
                           y3="5.81326"
                           yFract="0.74857194"
                           z3="9.87011"
                           zFract="0.37987384"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73335"
                           xFract="0.99582142"
                           y3="2.24261"
                           yFract="0.28878029"
                           z3="9.69193"
                           zFract="0.37301617"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07773"
                           xFract="0.01000927"
                           y3="5.9290"
                           yFract="0.76347575"
                           z3="9.9499"
                           zFract="0.38294474"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8493"
                           xFract="0.23813387"
                           y3="1.84039"
                           yFract="0.23698653"
                           z3="5.36045"
                           zFract="0.20630922"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9096"
                           xFract="0.24589868"
                           y3="5.73834"
                           yFract="0.73892452"
                           z3="5.67403"
                           zFract="0.21837807"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72667"
                           xFract="0.73742177"
                           y3="1.83868"
                           yFract="0.23676633"
                           z3="5.51966"
                           zFract="0.21243678"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87632"
                           xFract="0.75669216"
                           y3="5.83862"
                           yFract="0.75183754"
                           z3="5.76114"
                           zFract="0.2217307"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71356"
                           xFract="0.47819413"
                           y3="3.89187"
                           yFract="0.50115506"
                           z3="5.46958"
                           zFract="0.21050934"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62625"
                           xFract="0.46695125"
                           y3="7.65476"
                           yFract="0.98570141"
                           z3="5.36796"
                           zFract="0.20659826"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74855"
                           xFract="0.99777872"
                           y3="3.90262"
                           yFract="0.50253934"
                           z3="5.56554"
                           zFract="0.21420258"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11131"
                           xFract="0.01433336"
                           y3="7.67825"
                           yFract="0.98872621"
                           z3="5.48785"
                           zFract="0.2112125"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74391"
                           xFract="0.22456283"
                           y3="2.12849"
                           yFract="0.27408509"
                           z3="8.24609"
                           zFract="0.3173697"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.79809"
                           xFract="0.23153957"
                           y3="5.89388"
                           yFract="0.75895336"
                           z3="8.53661"
                           zFract="0.32855103"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.53851"
                           xFract="0.71319246"
                           y3="2.08482"
                           yFract="0.26846172"
                           z3="8.53523"
                           zFract="0.32849792"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79714"
                           xFract="0.74649618"
                           y3="6.6305"
                           yFract="0.85380772"
                           z3="10.23335"
                           zFract="0.39385396"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88288"
                           xFract="0.49999742"
                           y3="4.08171"
                           yFract="0.52560071"
                           z3="8.20369"
                           zFract="0.31573784"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66934"
                           xFract="0.47249994"
                           y3="7.64359"
                           yFract="0.98426305"
                           z3="8.39549"
                           zFract="0.3231197"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.15116"
                           xFract="0.92085297"
                           y3="4.44693"
                           yFract="0.57262999"
                           z3="8.44786"
                           zFract="0.32513528"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.6815"
                           xFract="0.98914471"
                           y3="0.11771"
                           yFract="0.01515749"
                           z3="8.40497"
                           zFract="0.32348456"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07663"
                           xFract="0.26740709"
                           y3="1.81916"
                           yFract="0.23425275"
                           z3="10.94406"
                           zFract="0.42120727"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92762"
                           xFract="0.24821911"
                           y3="5.84926"
                           yFract="0.75320765"
                           z3="11.16741"
                           zFract="0.42980341"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99334"
                           xFract="0.51422133"
                           y3="3.88743"
                           yFract="0.50058333"
                           z3="11.10898"
                           zFract="0.42755459"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08568"
                           xFract="0.01103299"
                           y3="3.90661"
                           yFract="0.50305313"
                           z3="11.07423"
                           zFract="0.42621716"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94661"
                           xFract="0.25066445"
                           y3="3.83698"
                           yFract="0.49408689"
                           z3="11.30277"
                           zFract="0.43501305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9675"
                           xFract="0.25335445"
                           y3="3.90259"
                           yFract="0.50253548"
                           z3="6.7952"
                           zFract="0.26152887"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83908"
                           xFract="0.23681784"
                           y3="0.00935"
                           yFract="0.001204"
                           z3="7.0181"
                           zFract="0.27010769"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68841"
                           xFract="0.73249504"
                           y3="3.85466"
                           yFract="0.49636354"
                           z3="6.89749"
                           zFract="0.26546573"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84239"
                           xFract="0.75232301"
                           y3="7.75011"
                           yFract="0.9979796"
                           z3="7.07062"
                           zFract="0.27212904"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67475"
                           xFract="0.47319658"
                           y3="2.14605"
                           yFract="0.27634629"
                           z3="9.62623"
                           zFract="0.37048756"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73087"
                           xFract="0.48042314"
                           y3="5.81686"
                           yFract="0.74903551"
                           z3="9.86741"
                           zFract="0.37976992"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7332"
                           xFract="0.99580211"
                           y3="2.23866"
                           yFract="0.28827165"
                           z3="9.69045"
                           zFract="0.37295921"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07817"
                           xFract="0.01006593"
                           y3="5.92849"
                           yFract="0.76341008"
                           z3="9.9506"
                           zFract="0.38297168"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84507"
                           xFract="0.23758917"
                           y3="1.84121"
                           yFract="0.23709212"
                           z3="5.35105"
                           zFract="0.20594744"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90677"
                           xFract="0.24553427"
                           y3="5.74077"
                           yFract="0.73923743"
                           z3="5.68351"
                           zFract="0.21874293"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73146"
                           xFract="0.73803858"
                           y3="1.83741"
                           yFract="0.2366028"
                           z3="5.52378"
                           zFract="0.21259535"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88157"
                           xFract="0.7573682"
                           y3="5.84859"
                           yFract="0.75312138"
                           z3="5.77123"
                           zFract="0.22211903"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71031"
                           xFract="0.47777563"
                           y3="3.89971"
                           yFract="0.50216462"
                           z3="5.47139"
                           zFract="0.210579"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62718"
                           xFract="0.467071"
                           y3="7.6516"
                           yFract="0.9852945"
                           z3="5.36364"
                           zFract="0.206432"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73374"
                           xFract="0.99587164"
                           y3="3.90989"
                           yFract="0.5034755"
                           z3="5.57128"
                           zFract="0.2144235"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11136"
                           xFract="0.0143398"
                           y3="7.68195"
                           yFract="0.98920266"
                           z3="5.48783"
                           zFract="0.21121173"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.7422"
                           xFract="0.22434263"
                           y3="2.13283"
                           yFract="0.27464395"
                           z3="8.24512"
                           zFract="0.31733237"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80647"
                           xFract="0.23261866"
                           y3="5.89973"
                           yFract="0.75970666"
                           z3="8.53661"
                           zFract="0.32855103"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.54492"
                           xFract="0.71401787"
                           y3="2.08294"
                           yFract="0.26821963"
                           z3="8.53619"
                           zFract="0.32853487"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79646"
                           xFract="0.74640861"
                           y3="6.6294"
                           yFract="0.85366607"
                           z3="10.24024"
                           zFract="0.39411914"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88875"
                           xFract="0.5007533"
                           y3="4.09312"
                           yFract="0.52706997"
                           z3="8.2060"
                           zFract="0.31582675"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6746"
                           xFract="0.47317726"
                           y3="7.64341"
                           yFract="0.98423987"
                           z3="8.3909"
                           zFract="0.32294305"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.15803"
                           xFract="0.92173762"
                           y3="4.45071"
                           yFract="0.57311674"
                           z3="8.44778"
                           zFract="0.3251322"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.68622"
                           xFract="0.9897525"
                           y3="0.11669"
                           yFract="0.01502614"
                           z3="8.4091"
                           zFract="0.32364352"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07654"
                           xFract="0.2673955"
                           y3="1.81244"
                           yFract="0.23338742"
                           z3="10.95283"
                           zFract="0.4215448"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93392"
                           xFract="0.24903036"
                           y3="5.84115"
                           yFract="0.75216333"
                           z3="11.16285"
                           zFract="0.4296279"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98743"
                           xFract="0.5134603"
                           y3="3.8888"
                           yFract="0.50075974"
                           z3="11.10851"
                           zFract="0.42753651"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0941"
                           xFract="0.01211723"
                           y3="3.90518"
                           yFract="0.50286899"
                           z3="11.08495"
                           zFract="0.42662974"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94607"
                           xFract="0.25059492"
                           y3="3.83864"
                           yFract="0.49430065"
                           z3="11.30766"
                           zFract="0.43520125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96892"
                           xFract="0.2535373"
                           y3="3.90364"
                           yFract="0.50267068"
                           z3="6.79397"
                           zFract="0.26148153"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84212"
                           xFract="0.2372093"
                           y3="0.00817"
                           yFract="0.00105205"
                           z3="7.01412"
                           zFract="0.26995451"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68639"
                           xFract="0.73223493"
                           y3="3.86074"
                           yFract="0.49714646"
                           z3="6.89382"
                           zFract="0.26532449"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83955"
                           xFract="0.7519573"
                           y3="7.75167"
                           yFract="0.99818048"
                           z3="7.07758"
                           zFract="0.27239691"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67557"
                           xFract="0.47330217"
                           y3="2.14611"
                           yFract="0.27635401"
                           z3="9.62626"
                           zFract="0.37048871"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73049"
                           xFract="0.4803742"
                           y3="5.82047"
                           yFract="0.74950037"
                           z3="9.86474"
                           zFract="0.37966716"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7330"
                           xFract="0.99577635"
                           y3="2.23463"
                           yFract="0.28775271"
                           z3="9.68895"
                           zFract="0.37290148"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07857"
                           xFract="0.01011744"
                           y3="5.92799"
                           yFract="0.7633457"
                           z3="9.95132"
                           zFract="0.38299939"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84108"
                           xFract="0.23707538"
                           y3="1.84266"
                           yFract="0.23727884"
                           z3="5.34239"
                           zFract="0.20561414"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90382"
                           xFract="0.24515439"
                           y3="5.74339"
                           yFract="0.7395748"
                           z3="5.69266"
                           zFract="0.21909509"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73634"
                           xFract="0.73866698"
                           y3="1.83659"
                           yFract="0.23649721"
                           z3="5.52813"
                           zFract="0.21276277"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88632"
                           xFract="0.75797986"
                           y3="5.85794"
                           yFract="0.75432538"
                           z3="5.78099"
                           zFract="0.22249467"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70783"
                           xFract="0.47745628"
                           y3="3.90723"
                           yFract="0.50313297"
                           z3="5.47315"
                           zFract="0.21064674"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62849"
                           xFract="0.46723969"
                           y3="7.64859"
                           yFract="0.9849069"
                           z3="5.35968"
                           zFract="0.20627959"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71873"
                           xFract="0.99393881"
                           y3="3.91677"
                           yFract="0.50436143"
                           z3="5.57694"
                           zFract="0.21464134"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11106"
                           xFract="0.01430117"
                           y3="7.68577"
                           yFract="0.98969456"
                           z3="5.48782"
                           zFract="0.21121135"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74099"
                           xFract="0.22418682"
                           y3="2.13746"
                           yFract="0.27524016"
                           z3="8.24379"
                           zFract="0.31728118"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81498"
                           xFract="0.23371449"
                           y3="5.90517"
                           yFract="0.76040717"
                           z3="8.53612"
                           zFract="0.32853217"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55178"
                           xFract="0.71490123"
                           y3="2.08093"
                           yFract="0.2679608"
                           z3="8.53695"
                           zFract="0.32856412"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79528"
                           xFract="0.74625666"
                           y3="6.62824"
                           yFract="0.8535167"
                           z3="10.24702"
                           zFract="0.39438009"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89438"
                           xFract="0.50147828"
                           y3="4.10482"
                           yFract="0.52857658"
                           z3="8.20855"
                           zFract="0.31592489"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68021"
                           xFract="0.47389966"
                           y3="7.64374"
                           yFract="0.98428237"
                           z3="8.38644"
                           zFract="0.32277139"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.16496"
                           xFract="0.92262999"
                           y3="4.45403"
                           yFract="0.57354426"
                           z3="8.44733"
                           zFract="0.32511488"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.69137"
                           xFract="0.99041567"
                           y3="0.11547"
                           yFract="0.01486904"
                           z3="8.41337"
                           zFract="0.32380786"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07617"
                           xFract="0.26734786"
                           y3="1.80593"
                           yFract="0.23254913"
                           z3="10.96169"
                           zFract="0.4218858"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94059"
                           xFract="0.24988926"
                           y3="5.83302"
                           yFract="0.75111643"
                           z3="11.15856"
                           zFract="0.42946279"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98097"
                           xFract="0.51262845"
                           y3="3.89008"
                           yFract="0.50092457"
                           z3="11.10745"
                           zFract="0.42749571"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10242"
                           xFract="0.0131886"
                           y3="3.90418"
                           yFract="0.50274022"
                           z3="11.09609"
                           zFract="0.42705849"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94571"
                           xFract="0.25054856"
                           y3="3.84033"
                           yFract="0.49451827"
                           z3="11.31267"
                           zFract="0.43539407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97023"
                           xFract="0.25370599"
                           y3="3.90472"
                           yFract="0.50280976"
                           z3="6.79275"
                           zFract="0.26143458"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84516"
                           xFract="0.23760076"
                           y3="0.00694"
                           yFract="0.00089366"
                           z3="7.0101"
                           zFract="0.26979979"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68445"
                           xFract="0.73198511"
                           y3="3.86678"
                           yFract="0.49792423"
                           z3="6.89011"
                           zFract="0.2651817"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83666"
                           xFract="0.75158516"
                           y3="7.7533"
                           yFract="0.99839038"
                           z3="7.08452"
                           zFract="0.27266401"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6764"
                           xFract="0.47340905"
                           y3="2.14615"
                           yFract="0.27635916"
                           z3="9.62632"
                           zFract="0.37049102"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73013"
                           xFract="0.48032785"
                           y3="5.82408"
                           yFract="0.74996523"
                           z3="9.86211"
                           zFract="0.37956594"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73276"
                           xFract="0.99574545"
                           y3="2.23055"
                           yFract="0.28722733"
                           z3="9.68746"
                           zFract="0.37284413"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07892"
                           xFract="0.01016251"
                           y3="5.92749"
                           yFract="0.76328131"
                           z3="9.95206"
                           zFract="0.38302787"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83738"
                           xFract="0.23659893"
                           y3="1.84475"
                           yFract="0.23754797"
                           z3="5.33456"
                           zFract="0.20531279"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90075"
                           xFract="0.24475907"
                           y3="5.74618"
                           yFract="0.73993407"
                           z3="5.7014"
                           zFract="0.21943147"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74122"
                           xFract="0.73929537"
                           y3="1.83623"
                           yFract="0.23645085"
                           z3="5.53266"
                           zFract="0.21293712"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89054"
                           xFract="0.75852327"
                           y3="5.8666"
                           yFract="0.75544052"
                           z3="5.79034"
                           zFract="0.22285453"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70615"
                           xFract="0.47723995"
                           y3="3.91436"
                           yFract="0.5040511"
                           z3="5.47483"
                           zFract="0.2107114"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63016"
                           xFract="0.46745474"
                           y3="7.64576"
                           yFract="0.98454248"
                           z3="5.35613"
                           zFract="0.20614296"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70365"
                           xFract="0.99199696"
                           y3="3.92322"
                           yFract="0.505192"
                           z3="5.58247"
                           zFract="0.21485417"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11042"
                           xFract="0.01421875"
                           y3="7.68967"
                           yFract="0.99019676"
                           z3="5.48781"
                           zFract="0.21121096"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74031"
                           xFract="0.22409926"
                           y3="2.14237"
                           yFract="0.27587241"
                           z3="8.2421"
                           zFract="0.31721614"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8235"
                           xFract="0.23481161"
                           y3="5.91017"
                           yFract="0.76105102"
                           z3="8.53511"
                           zFract="0.3284933"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55904"
                           xFract="0.7158361"
                           y3="2.0788"
                           yFract="0.26768652"
                           z3="8.53754"
                           zFract="0.32858682"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79367"
                           xFract="0.74604934"
                           y3="6.6270"
                           yFract="0.85335703"
                           z3="10.25363"
                           zFract="0.39463449"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89974"
                           xFract="0.50216848"
                           y3="4.11671"
                           yFract="0.53010765"
                           z3="8.21131"
                           zFract="0.31603111"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68614"
                           xFract="0.47466327"
                           y3="7.64463"
                           yFract="0.98439697"
                           z3="8.3821"
                           zFract="0.32260436"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.17188"
                           xFract="0.92352108"
                           y3="4.45687"
                           yFract="0.57390996"
                           z3="8.4465"
                           zFract="0.32508294"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.69692"
                           xFract="0.99113034"
                           y3="0.11407"
                           yFract="0.01468876"
                           z3="8.41775"
                           zFract="0.32397643"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07558"
                           xFract="0.26727188"
                           y3="1.79967"
                           yFract="0.23174303"
                           z3="10.97054"
                           zFract="0.42222641"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94757"
                           xFract="0.25078807"
                           y3="5.82496"
                           yFract="0.75007855"
                           z3="11.15458"
                           zFract="0.42930961"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.97398"
                           xFract="0.51172835"
                           y3="3.89125"
                           yFract="0.50107523"
                           z3="11.1058"
                           zFract="0.4274322"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11056"
                           xFract="0.01423678"
                           y3="3.90359"
                           yFract="0.50266425"
                           z3="11.10752"
                           zFract="0.4274984"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94553"
                           xFract="0.25052538"
                           y3="3.84203"
                           yFract="0.49473718"
                           z3="11.31778"
                           zFract="0.43559074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97142"
                           xFract="0.25385923"
                           y3="3.90584"
                           yFract="0.50295398"
                           z3="6.79157"
                           zFract="0.26138916"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84816"
                           xFract="0.23798707"
                           y3="0.00567"
                           yFract="0.00073012"
                           z3="7.00604"
                           zFract="0.26964353"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68259"
                           xFract="0.7317456"
                           y3="3.87276"
                           yFract="0.49869427"
                           z3="6.88638"
                           zFract="0.26503814"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83375"
                           xFract="0.75121044"
                           y3="7.75498"
                           yFract="0.99860671"
                           z3="7.09141"
                           zFract="0.27292919"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67723"
                           xFract="0.47351593"
                           y3="2.14618"
                           yFract="0.27636303"
                           z3="9.62642"
                           zFract="0.37049487"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72981"
                           xFract="0.48028664"
                           y3="5.82767"
                           yFract="0.75042752"
                           z3="9.85953"
                           zFract="0.37946664"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73247"
                           xFract="0.9957081"
                           y3="2.22644"
                           yFract="0.28669809"
                           z3="9.68598"
                           zFract="0.37278717"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07924"
                           xFract="0.01020371"
                           y3="5.9270"
                           yFract="0.76321821"
                           z3="9.95281"
                           zFract="0.38305674"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83405"
                           xFract="0.23617013"
                           y3="1.8475"
                           yFract="0.23790208"
                           z3="5.32761"
                           zFract="0.2050453"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89757"
                           xFract="0.24434958"
                           y3="5.74911"
                           yFract="0.74031137"
                           z3="5.70963"
                           zFract="0.21974822"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74605"
                           xFract="0.73991733"
                           y3="1.83633"
                           yFract="0.23646373"
                           z3="5.53732"
                           zFract="0.21311647"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89419"
                           xFract="0.75899328"
                           y3="5.87452"
                           yFract="0.75646038"
                           z3="5.7992"
                           zFract="0.22319552"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70527"
                           xFract="0.47712663"
                           y3="3.92104"
                           yFract="0.50491128"
                           z3="5.47637"
                           zFract="0.21077067"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63216"
                           xFract="0.46771228"
                           y3="7.64314"
                           yFract="0.9842051"
                           z3="5.35299"
                           zFract="0.20602211"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68864"
                           xFract="0.99006413"
                           y3="3.9292"
                           yFract="0.50596204"
                           z3="5.58782"
                           zFract="0.21506008"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10947"
                           xFract="0.01409642"
                           y3="7.69364"
                           yFract="0.99070798"
                           z3="5.48778"
                           zFract="0.21120981"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74018"
                           xFract="0.22408252"
                           y3="2.14752"
                           yFract="0.27653558"
                           z3="8.24005"
                           zFract="0.31713724"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83197"
                           xFract="0.23590229"
                           y3="5.91471"
                           yFract="0.76163563"
                           z3="8.53359"
                           zFract="0.3284348"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56662"
                           xFract="0.71681218"
                           y3="2.07662"
                           yFract="0.2674058"
                           z3="8.53794"
                           zFract="0.32860222"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79167"
                           xFract="0.74579181"
                           y3="6.62572"
                           yFract="0.8531922"
                           z3="10.26004"
                           zFract="0.39488119"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90479"
                           xFract="0.50281877"
                           y3="4.12868"
                           yFract="0.53164903"
                           z3="8.21423"
                           zFract="0.3161435"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69234"
                           xFract="0.47546164"
                           y3="7.64609"
                           yFract="0.98458498"
                           z3="8.3779"
                           zFract="0.32244271"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.17875"
                           xFract="0.92440573"
                           y3="4.45921"
                           yFract="0.57421129"
                           z3="8.4453"
                           zFract="0.32503676"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.70285"
                           xFract="0.99189395"
                           y3="0.11249"
                           yFract="0.01448531"
                           z3="8.42223"
                           zFract="0.32414885"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07482"
                           xFract="0.26717402"
                           y3="1.79369"
                           yFract="0.23097298"
                           z3="10.97927"
                           zFract="0.42256241"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95478"
                           xFract="0.2517165"
                           y3="5.81705"
                           yFract="0.74905998"
                           z3="11.15097"
                           zFract="0.42917068"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.96654"
                           xFract="0.5107703"
                           y3="3.89226"
                           yFract="0.50120528"
                           z3="11.10357"
                           zFract="0.42734638"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11841"
                           xFract="0.01524762"
                           y3="3.90336"
                           yFract="0.50263463"
                           z3="11.11912"
                           zFract="0.42794486"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94555"
                           xFract="0.25052796"
                           y3="3.84372"
                           yFract="0.4949548"
                           z3="11.32295"
                           zFract="0.43578972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97249"
                           xFract="0.25399701"
                           y3="3.90699"
                           yFract="0.50310206"
                           z3="6.79044"
                           zFract="0.26134567"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85113"
                           xFract="0.23836952"
                           y3="0.00436"
                           yFract="0.00056144"
                           z3="7.00197"
                           zFract="0.26948689"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68083"
                           xFract="0.73151897"
                           y3="3.87864"
                           yFract="0.49945144"
                           z3="6.88265"
                           zFract="0.26489458"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83082"
                           xFract="0.75083314"
                           y3="7.75672"
                           yFract="0.99883077"
                           z3="7.09822"
                           zFract="0.27319129"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67804"
                           xFract="0.47362023"
                           y3="2.14621"
                           yFract="0.27636689"
                           z3="9.62656"
                           zFract="0.37050026"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72951"
                           xFract="0.48024801"
                           y3="5.83123"
                           yFract="0.75088594"
                           z3="9.85701"
                           zFract="0.37936966"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73215"
                           xFract="0.9956669"
                           y3="2.22233"
                           yFract="0.28616884"
                           z3="9.68453"
                           zFract="0.37273137"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07951"
                           xFract="0.01023848"
                           y3="5.92652"
                           yFract="0.7631564"
                           z3="9.95358"
                           zFract="0.38308637"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83112"
                           xFract="0.23579284"
                           y3="1.85089"
                           yFract="0.23833861"
                           z3="5.32161"
                           zFract="0.20481438"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8943"
                           xFract="0.24392851"
                           y3="5.75217"
                           yFract="0.7407054"
                           z3="5.7173"
                           zFract="0.22004341"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75078"
                           xFract="0.74052641"
                           y3="1.83689"
                           yFract="0.23653584"
                           z3="5.54206"
                           zFract="0.2132989"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89725"
                           xFract="0.75938731"
                           y3="5.88161"
                           yFract="0.75737335"
                           z3="5.8075"
                           zFract="0.22351497"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70522"
                           xFract="0.47712019"
                           y3="3.92722"
                           yFract="0.50570707"
                           z3="5.47776"
                           zFract="0.21082417"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63448"
                           xFract="0.46801102"
                           y3="7.64077"
                           yFract="0.98389992"
                           z3="5.35026"
                           zFract="0.20591704"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6738"
                           xFract="0.98815318"
                           y3="3.93468"
                           yFract="0.5066677"
                           z3="5.59291"
                           zFract="0.21525598"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10823"
                           xFract="0.01393675"
                           y3="7.69767"
                           yFract="0.99122692"
                           z3="5.48772"
                           zFract="0.2112075"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.7406"
                           xFract="0.2241366"
                           y3="2.15289"
                           yFract="0.27722707"
                           z3="8.23765"
                           zFract="0.31704487"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84029"
                           xFract="0.23697365"
                           y3="5.9188"
                           yFract="0.7621623"
                           z3="8.53157"
                           zFract="0.32835705"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57442"
                           xFract="0.71781658"
                           y3="2.0744"
                           yFract="0.26711994"
                           z3="8.53817"
                           zFract="0.32861107"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78934"
                           xFract="0.74549177"
                           y3="6.62439"
                           yFract="0.85302094"
                           z3="10.26621"
                           zFract="0.39511866"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9095"
                           xFract="0.50342527"
                           y3="4.14059"
                           yFract="0.53318267"
                           z3="8.21726"
                           zFract="0.31626011"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69874"
                           xFract="0.47628577"
                           y3="7.64814"
                           yFract="0.98484895"
                           z3="8.37385"
                           zFract="0.32228684"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.18554"
                           xFract="0.92528007"
                           y3="4.46103"
                           yFract="0.57444565"
                           z3="8.44374"
                           zFract="0.32497672"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.70911"
                           xFract="0.99270004"
                           y3="0.11073"
                           yFract="0.01425867"
                           z3="8.42676"
                           zFract="0.3243232"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07394"
                           xFract="0.2670607"
                           y3="1.78802"
                           yFract="0.23024286"
                           z3="10.98777"
                           zFract="0.42288955"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96216"
                           xFract="0.25266682"
                           y3="5.80936"
                           yFract="0.74806974"
                           z3="11.14772"
                           zFract="0.42904559"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.95868"
                           xFract="0.50975817"
                           y3="3.89308"
                           yFract="0.50131088"
                           z3="11.10075"
                           zFract="0.42723784"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12587"
                           xFract="0.01620825"
                           y3="3.90347"
                           yFract="0.50264879"
                           z3="11.13075"
                           zFract="0.42839246"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94579"
                           xFract="0.25055886"
                           y3="3.84537"
                           yFract="0.49516727"
                           z3="11.32817"
                           zFract="0.43599062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97342"
                           xFract="0.25411677"
                           y3="3.90817"
                           yFract="0.50325401"
                           z3="6.78936"
                           zFract="0.2613041"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85404"
                           xFract="0.23874424"
                           y3="0.00302"
                           yFract="0.00038888"
                           z3="6.99791"
                           zFract="0.26933063"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67918"
                           xFract="0.7313065"
                           y3="3.88443"
                           yFract="0.50019702"
                           z3="6.87895"
                           zFract="0.26475218"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8279"
                           xFract="0.75045713"
                           y3="7.75851"
                           yFract="0.99906127"
                           z3="7.10494"
                           zFract="0.27344992"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67884"
                           xFract="0.47372325"
                           y3="2.14623"
                           yFract="0.27636947"
                           z3="9.62675"
                           zFract="0.37050757"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72926"
                           xFract="0.48021582"
                           y3="5.83474"
                           yFract="0.75133792"
                           z3="9.85457"
                           zFract="0.37927575"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7318"
                           xFract="0.99562183"
                           y3="2.21823"
                           yFract="0.28564089"
                           z3="9.68312"
                           zFract="0.3726771"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07975"
                           xFract="0.01026939"
                           y3="5.92603"
                           yFract="0.76309331"
                           z3="9.95437"
                           zFract="0.38311678"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82863"
                           xFract="0.2354722"
                           y3="1.8549"
                           yFract="0.23885498"
                           z3="5.3166"
                           zFract="0.20462155"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89096"
                           xFract="0.24349842"
                           y3="5.75536"
                           yFract="0.74111618"
                           z3="5.72433"
                           zFract="0.22031398"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75535"
                           xFract="0.74111489"
                           y3="1.83792"
                           yFract="0.23666847"
                           z3="5.54684"
                           zFract="0.21348287"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89971"
                           xFract="0.75970409"
                           y3="5.88786"
                           yFract="0.75817817"
                           z3="5.81519"
                           zFract="0.22381094"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70599"
                           xFract="0.47721935"
                           y3="3.93287"
                           yFract="0.50643462"
                           z3="5.47897"
                           zFract="0.21087074"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6371"
                           xFract="0.4683484"
                           y3="7.63868"
                           yFract="0.98363079"
                           z3="5.34796"
                           zFract="0.20582852"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65927"
                           xFract="0.98628216"
                           y3="3.9396"
                           yFract="0.50730124"
                           z3="5.59771"
                           zFract="0.21544072"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10674"
                           xFract="0.01374488"
                           y3="7.70172"
                           yFract="0.99174844"
                           z3="5.48762"
                           zFract="0.21120365"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74159"
                           xFract="0.22426408"
                           y3="2.15845"
                           yFract="0.27794303"
                           z3="8.23492"
                           zFract="0.3169398"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84842"
                           xFract="0.23802055"
                           y3="5.92242"
                           yFract="0.76262845"
                           z3="8.52909"
                           zFract="0.32826161"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58237"
                           xFract="0.7188403"
                           y3="2.07218"
                           yFract="0.26683407"
                           z3="8.53825"
                           zFract="0.32861415"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78672"
                           xFract="0.74515439"
                           y3="6.62302"
                           yFract="0.85284452"
                           z3="10.2721"
                           zFract="0.39534535"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91385"
                           xFract="0.50398542"
                           y3="4.15235"
                           yFract="0.534697"
                           z3="8.22036"
                           zFract="0.31637942"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70532"
                           xFract="0.47713307"
                           y3="7.65078"
                           yFract="0.98518891"
                           z3="8.36992"
                           zFract="0.32213558"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.19222"
                           xFract="0.92614026"
                           y3="4.46233"
                           yFract="0.57461305"
                           z3="8.44186"
                           zFract="0.32490436"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.71566"
                           xFract="0.99354349"
                           y3="0.10881"
                           yFract="0.01401143"
                           z3="8.43131"
                           zFract="0.32449832"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07298"
                           xFract="0.26693708"
                           y3="1.78267"
                           yFract="0.22955394"
                           z3="10.99596"
                           zFract="0.42320476"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96961"
                           xFract="0.25362616"
                           y3="5.80197"
                           yFract="0.74711813"
                           z3="11.14484"
                           zFract="0.42893475"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.95046"
                           xFract="0.50869968"
                           y3="3.89365"
                           yFract="0.50138427"
                           z3="11.09735"
                           zFract="0.42710699"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13282"
                           xFract="0.0171032"
                           y3="3.90388"
                           yFract="0.50270159"
                           z3="11.14231"
                           zFract="0.42883738"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94625"
                           xFract="0.25061809"
                           y3="3.84698"
                           yFract="0.49537459"
                           z3="11.33341"
                           zFract="0.4361923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97422"
                           xFract="0.25421978"
                           y3="3.90938"
                           yFract="0.50340982"
                           z3="6.78835"
                           zFract="0.26126523"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8569"
                           xFract="0.23911252"
                           y3="0.00165"
                           yFract="0.00021247"
                           z3="6.99387"
                           zFract="0.26917514"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67764"
                           xFract="0.73110819"
                           y3="3.89008"
                           yFract="0.50092457"
                           z3="6.87529"
                           zFract="0.26461132"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82499"
                           xFract="0.75008241"
                           y3="7.76034"
                           yFract="0.99929692"
                           z3="7.11155"
                           zFract="0.27370433"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67962"
                           xFract="0.47382369"
                           y3="2.14625"
                           yFract="0.27637204"
                           z3="9.6270"
                           zFract="0.37051719"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72904"
                           xFract="0.48018749"
                           y3="5.8382"
                           yFract="0.75178346"
                           z3="9.8522"
                           zFract="0.37918453"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73142"
                           xFract="0.9955729"
                           y3="2.21416"
                           yFract="0.28511679"
                           z3="9.68176"
                           zFract="0.37262476"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07995"
                           xFract="0.01029514"
                           y3="5.92555"
                           yFract="0.7630315"
                           z3="9.95516"
                           zFract="0.38314718"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82661"
                           xFract="0.23521208"
                           y3="1.85951"
                           yFract="0.23944861"
                           z3="5.31259"
                           zFract="0.20446722"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88756"
                           xFract="0.2430606"
                           y3="5.75863"
                           yFract="0.74153725"
                           z3="5.73067"
                           zFract="0.22055799"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75972"
                           xFract="0.74167761"
                           y3="1.83942"
                           yFract="0.23686162"
                           z3="5.55162"
                           zFract="0.21366684"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90157"
                           xFract="0.7599436"
                           y3="5.89324"
                           yFract="0.75887095"
                           z3="5.82223"
                           zFract="0.22408189"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70755"
                           xFract="0.47742023"
                           y3="3.93793"
                           yFract="0.5070862"
                           z3="5.47999"
                           zFract="0.21090999"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63997"
                           xFract="0.46871797"
                           y3="7.6369"
                           yFract="0.98340158"
                           z3="5.34608"
                           zFract="0.20575616"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.64516"
                           xFract="0.98446522"
                           y3="3.94397"
                           yFract="0.50786397"
                           z3="5.60216"
                           zFract="0.21561199"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10502"
                           xFract="0.0135234"
                           y3="7.70578"
                           yFract="0.99227124"
                           z3="5.48748"
                           zFract="0.21119826"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74314"
                           xFract="0.22446367"
                           y3="2.16418"
                           yFract="0.27868088"
                           z3="8.23186"
                           zFract="0.31682203"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85629"
                           xFract="0.23903397"
                           y3="5.92558"
                           yFract="0.76303536"
                           z3="8.52614"
                           zFract="0.32814807"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59038"
                           xFract="0.71987175"
                           y3="2.06999"
                           yFract="0.26655206"
                           z3="8.5382"
                           zFract="0.32861223"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78387"
                           xFract="0.7447874"
                           y3="6.62162"
                           yFract="0.85266425"
                           z3="10.27769"
                           zFract="0.39556049"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91785"
                           xFract="0.5045005"
                           y3="4.16387"
                           yFract="0.53618043"
                           z3="8.22349"
                           zFract="0.31649989"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71203"
                           xFract="0.47799712"
                           y3="7.65404"
                           yFract="0.98560869"
                           z3="8.36613"
                           zFract="0.32198972"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.1988"
                           xFract="0.92698756"
                           y3="4.46313"
                           yFract="0.57471606"
                           z3="8.43968"
                           zFract="0.32482046"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.72243"
                           xFract="0.99441526"
                           y3="0.10673"
                           yFract="0.01374359"
                           z3="8.43583"
                           zFract="0.32467228"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0720"
                           xFract="0.26681089"
                           y3="1.77768"
                           yFract="0.22891138"
                           z3="11.00374"
                           zFract="0.42350419"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97704"
                           xFract="0.25458291"
                           y3="5.79494"
                           yFract="0.74621288"
                           z3="11.14232"
                           zFract="0.42883776"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94196"
                           xFract="0.50760514"
                           y3="3.89397"
                           yFract="0.50142548"
                           z3="11.0934"
                           zFract="0.42695496"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13915"
                           xFract="0.01791831"
                           y3="3.90457"
                           yFract="0.50279044"
                           z3="11.15369"
                           zFract="0.42927536"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94693"
                           xFract="0.25070566"
                           y3="3.84853"
                           yFract="0.49557418"
                           z3="11.33867"
                           zFract="0.43639474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97488"
                           xFract="0.25430477"
                           y3="3.91061"
                           yFract="0.50356821"
                           z3="6.78741"
                           zFract="0.26122905"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85968"
                           xFract="0.2394705"
                           y3="0.00026"
                           yFract="0.00003348"
                           z3="6.98988"
                           zFract="0.26902158"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67623"
                           xFract="0.73092663"
                           y3="3.8956"
                           yFract="0.50163538"
                           z3="6.87168"
                           zFract="0.26447238"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8221"
                           xFract="0.74971027"
                           y3="7.76222"
                           yFract="0.999539"
                           z3="7.11803"
                           zFract="0.27395372"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68037"
                           xFract="0.47392027"
                           y3="2.14627"
                           yFract="0.27637462"
                           z3="9.62729"
                           zFract="0.37052835"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72887"
                           xFract="0.4801656"
                           y3="5.8416"
                           yFract="0.75222128"
                           z3="9.84993"
                           zFract="0.37909717"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73102"
                           xFract="0.99552139"
                           y3="2.21015"
                           yFract="0.28460043"
                           z3="9.68046"
                           zFract="0.37257472"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08011"
                           xFract="0.01031574"
                           y3="5.92507"
                           yFract="0.76296969"
                           z3="9.95598"
                           zFract="0.38317874"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82506"
                           xFract="0.23501249"
                           y3="1.8647"
                           yFract="0.24011692"
                           z3="5.3096"
                           zFract="0.20435214"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88414"
                           xFract="0.24262021"
                           y3="5.76197"
                           yFract="0.74196734"
                           z3="5.73628"
                           zFract="0.2207739"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76384"
                           xFract="0.74220814"
                           y3="1.84136"
                           yFract="0.23711144"
                           z3="5.55638"
                           zFract="0.21385004"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.9028"
                           xFract="0.76010199"
                           y3="5.89776"
                           yFract="0.75945299"
                           z3="5.82857"
                           zFract="0.2243259"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70989"
                           xFract="0.47772155"
                           y3="3.94237"
                           yFract="0.50765794"
                           z3="5.48077"
                           zFract="0.21094001"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64307"
                           xFract="0.46911715"
                           y3="7.63544"
                           yFract="0.98321358"
                           z3="5.34463"
                           zFract="0.20570035"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63156"
                           xFract="0.98271395"
                           y3="3.94778"
                           yFract="0.50835458"
                           z3="5.60621"
                           zFract="0.21576786"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1031"
                           xFract="0.01327616"
                           y3="7.70982"
                           yFract="0.99279147"
                           z3="5.48729"
                           zFract="0.21119095"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74524"
                           xFract="0.22473409"
                           y3="2.17002"
                           yFract="0.2794329"
                           z3="8.2285"
                           zFract="0.31669271"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86385"
                           xFract="0.24000747"
                           y3="5.92831"
                           yFract="0.7633869"
                           z3="8.52273"
                           zFract="0.32801683"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59839"
                           xFract="0.72090319"
                           y3="2.06786"
                           yFract="0.26627778"
                           z3="8.53803"
                           zFract="0.32860568"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78084"
                           xFract="0.74439723"
                           y3="6.62019"
                           yFract="0.85248011"
                           z3="10.28297"
                           zFract="0.3957637"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92148"
                           xFract="0.50496794"
                           y3="4.17509"
                           yFract="0.53762523"
                           z3="8.22659"
                           zFract="0.3166192"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7188"
                           xFract="0.47886889"
                           y3="7.65791"
                           yFract="0.98610703"
                           z3="8.36248"
                           zFract="0.32184924"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.20523"
                           xFract="0.92781555"
                           y3="4.46344"
                           yFract="0.57475598"
                           z3="8.43721"
                           zFract="0.32472539"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.72942"
                           xFract="0.99531536"
                           y3="0.10449"
                           yFract="0.01345515"
                           z3="8.44031"
                           zFract="0.3248447"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07103"
                           xFract="0.26668598"
                           y3="1.77303"
                           yFract="0.2283126"
                           z3="11.01104"
                           zFract="0.42378515"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98436"
                           xFract="0.25552551"
                           y3="5.78835"
                           yFract="0.74536429"
                           z3="11.14018"
                           zFract="0.4287554"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93324"
                           xFract="0.50648227"
                           y3="3.89399"
                           yFract="0.50142806"
                           z3="11.08895"
                           zFract="0.42678369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14479"
                           xFract="0.01864457"
                           y3="3.90553"
                           yFract="0.50291406"
                           z3="11.16482"
                           zFract="0.42970372"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94784"
                           xFract="0.25082284"
                           y3="3.8500"
                           yFract="0.49576348"
                           z3="11.34392"
                           zFract="0.4365968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O3O3O3O1O4OOO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s11;s9s10s11;s12s13;s11;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13;s9s14s16;s11s13s15;s14;s9s11s13s14;s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97541"
                           xFract="0.25437302"
                           y3="3.91187"
                           yFract="0.50373046"
                           z3="6.78655"
                           zFract="0.26119595"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86239"
                           xFract="0.23981946"
                           y3="7.76465"
                           yFract="0.99985191"
                           z3="6.98593"
                           zFract="0.26886955"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67493"
                           xFract="0.73075923"
                           y3="3.90098"
                           yFract="0.50232816"
                           z3="6.86813"
                           zFract="0.26433575"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81925"
                           xFract="0.74934327"
                           y3="7.76414"
                           yFract="0.99978624"
                           z3="7.12438"
                           zFract="0.27419812"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68109"
                           xFract="0.47401298"
                           y3="2.1463"
                           yFract="0.27637848"
                           z3="9.62765"
                           zFract="0.37054221"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72873"
                           xFract="0.48014757"
                           y3="5.84492"
                           yFract="0.75264879"
                           z3="9.84775"
                           zFract="0.37901326"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73061"
                           xFract="0.99546859"
                           y3="2.20619"
                           yFract="0.2840905"
                           z3="9.67922"
                           zFract="0.372527"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08025"
                           xFract="0.01033377"
                           y3="5.92458"
                           yFract="0.76290659"
                           z3="9.9568"
                           zFract="0.3832103"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82402"
                           xFract="0.23487857"
                           y3="1.87047"
                           yFract="0.24085992"
                           z3="5.30762"
                           zFract="0.20427594"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8807"
                           xFract="0.24217724"
                           y3="5.76539"
                           yFract="0.74240774"
                           z3="5.74114"
                           zFract="0.22096095"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76767"
                           xFract="0.74270133"
                           y3="1.84373"
                           yFract="0.23741662"
                           z3="5.56106"
                           zFract="0.21403016"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90342"
                           xFract="0.76018182"
                           y3="5.90143"
                           yFract="0.75992557"
                           z3="5.8342"
                           zFract="0.22454258"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71298"
                           xFract="0.47811945"
                           y3="3.9462"
                           yFract="0.50815112"
                           z3="5.48132"
                           zFract="0.21096118"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64637"
                           xFract="0.46954209"
                           y3="7.6343"
                           yFract="0.98306678"
                           z3="5.3436"
                           zFract="0.20566071"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61856"
                           xFract="0.98103994"
                           y3="3.95104"
                           yFract="0.50877437"
                           z3="5.60982"
                           zFract="0.2159068"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10102"
                           xFract="0.01300832"
                           y3="7.71383"
                           yFract="0.99330784"
                           z3="5.48703"
                           zFract="0.21118094"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.74788"
                           xFract="0.22507404"
                           y3="2.17596"
                           yFract="0.28019779"
                           z3="8.22483"
                           zFract="0.31655146"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87106"
                           xFract="0.2409359"
                           y3="5.93061"
                           yFract="0.76368307"
                           z3="8.51888"
                           zFract="0.32786865"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60632"
                           xFract="0.72192433"
                           y3="2.06579"
                           yFract="0.26601123"
                           z3="8.53776"
                           zFract="0.32859529"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77769"
                           xFract="0.7439916"
                           y3="6.61875"
                           yFract="0.85229468"
                           z3="10.28793"
                           zFract="0.3959546"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92474"
                           xFract="0.50538773"
                           y3="4.18597"
                           yFract="0.53902624"
                           z3="8.22964"
                           zFract="0.31673659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.72559"
                           xFract="0.47974323"
                           y3="7.66238"
                           yFract="0.98668263"
                           z3="8.35897"
                           zFract="0.32171415"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.21154"
                           xFract="0.92862809"
                           y3="4.46329"
                           yFract="0.57473667"
                           z3="8.4345"
                           zFract="0.32462109"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.73657"
                           xFract="0.99623606"
                           y3="0.10211"
                           yFract="0.01314868"
                           z3="8.44472"
                           zFract="0.32501443"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07009"
                           xFract="0.26656494"
                           y3="1.76874"
                           yFract="0.22776018"
                           z3="11.0178"
                           zFract="0.42404532"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99151"
                           xFract="0.25644621"
                           y3="5.78225"
                           yFract="0.74457879"
                           z3="11.13839"
                           zFract="0.42868651"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92437"
                           xFract="0.50534008"
                           y3="3.89368"
                           yFract="0.50138814"
                           z3="11.0840"
                           zFract="0.42659318"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14969"
                           xFract="0.01927554"
                           y3="3.90672"
                           yFract="0.5030673"
                           z3="11.17564"
                           zFract="0.43012016"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94898"
                           xFract="0.25096964"
                           y3="3.85138"
                           yFract="0.49594118"
                           z3="11.34915"
                           zFract="0.43679809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O3O4O4O3O3O1OO4O3O1O4O3OO1OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s10s11;s9s11;s10s12s13;s11;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11;s6s8s11s12;s5s6s9s11;s6s10s12;s7s8s11;s10;s9s13;s9s10s14s16;s11s13s15;s14;s9s11s13s14;s10s12s14;s11s15;s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9758"
                           xFract="0.25442324"
                           y3="3.91314"
                           yFract="0.503894"
                           z3="6.78577"
                           zFract="0.26116593"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86502"
                           xFract="0.24015813"
                           y3="7.76322"
                           yFract="0.99966777"
                           z3="6.98204"
                           zFract="0.26871984"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67376"
                           xFract="0.73060857"
                           y3="3.9062"
                           yFract="0.50300033"
                           z3="6.86465"
                           zFract="0.26420181"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81644"
                           xFract="0.74898143"
                           y3="0.0003"
                           yFract="0.00003863"
                           z3="7.13059"
                           zFract="0.27443712"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68178"
                           xFract="0.47410183"
                           y3="2.14634"
                           yFract="0.27638363"
                           z3="9.62806"
                           zFract="0.37055799"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72864"
                           xFract="0.48013598"
                           y3="5.84818"
                           yFract="0.75306858"
                           z3="9.84566"
                           zFract="0.37893282"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73018"
                           xFract="0.99541322"
                           y3="2.2023"
                           yFract="0.28358959"
                           z3="9.67805"
                           zFract="0.37248197"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08037"
                           xFract="0.01034922"
                           y3="5.92408"
                           yFract="0.76284221"
                           z3="9.95764"
                           zFract="0.38324263"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82349"
                           xFract="0.23481032"
                           y3="1.87678"
                           yFract="0.24167246"
                           z3="5.30665"
                           zFract="0.20423861"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87724"
                           xFract="0.2417317"
                           y3="5.76886"
                           yFract="0.74285457"
                           z3="5.74523"
                           zFract="0.22111836"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77116"
                           xFract="0.74315074"
                           y3="1.84651"
                           yFract="0.2377746"
                           z3="5.56564"
                           zFract="0.21420643"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90343"
                           xFract="0.76018311"
                           y3="5.90427"
                           yFract="0.76029128"
                           z3="5.83911"
                           zFract="0.22473155"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71678"
                           xFract="0.47860877"
                           y3="3.94941"
                           yFract="0.50856448"
                           z3="5.48162"
                           zFract="0.21097273"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64986"
                           xFract="0.4699915"
                           y3="7.6335"
                           yFract="0.98296376"
                           z3="5.34297"
                           zFract="0.20563646"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60626"
                           xFract="0.97945608"
                           y3="3.95377"
                           yFract="0.50912591"
                           z3="5.61297"
                           zFract="0.21602803"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09879"
                           xFract="0.01272116"
                           y3="7.71778"
                           yFract="0.99381648"
                           z3="5.48673"
                           zFract="0.2111694"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75105"
                           xFract="0.22548224"
                           y3="2.18196"
                           yFract="0.28097041"
                           z3="8.22089"
                           zFract="0.31639982"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87788"
                           xFract="0.24181411"
                           y3="5.9325"
                           yFract="0.76392645"
                           z3="8.5146"
                           zFract="0.32770392"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61412"
                           xFract="0.72292874"
                           y3="2.06381"
                           yFract="0.26575626"
                           z3="8.53742"
                           zFract="0.32858221"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77448"
                           xFract="0.74357825"
                           y3="6.61731"
                           yFract="0.85210925"
                           z3="10.29256"
                           zFract="0.3961328"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92766"
                           xFract="0.50576373"
                           y3="4.19644"
                           yFract="0.54037446"
                           z3="8.23258"
                           zFract="0.31684974"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73234"
                           xFract="0.48061243"
                           y3="7.66747"
                           yFract="0.98733807"
                           z3="8.35559"
                           zFract="0.32158406"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.21771"
                           xFract="0.9294226"
                           y3="4.4627"
                           yFract="0.57466069"
                           z3="8.43157"
                           zFract="0.32450832"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74389"
                           xFract="0.99717866"
                           y3="0.09959"
                           yFract="0.01282418"
                           z3="8.44906"
                           zFract="0.32518147"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06923"
                           xFract="0.2664542"
                           y3="1.7648"
                           yFract="0.22725283"
                           z3="11.02397"
                           zFract="0.42428279"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99843"
                           xFract="0.2573373"
                           y3="5.77669"
                           yFract="0.74386283"
                           z3="11.13695"
                           zFract="0.42863108"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91544"
                           xFract="0.50419017"
                           y3="3.89302"
                           yFract="0.50130315"
                           z3="11.07859"
                           zFract="0.42638497"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15381"
                           xFract="0.01980607"
                           y3="3.90813"
                           yFract="0.50324886"
                           z3="11.18607"
                           zFract="0.43052158"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95034"
                           xFract="0.25114476"
                           y3="3.85267"
                           yFract="0.49610729"
                           z3="11.35435"
                           zFract="0.43699822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;s12s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97605"
                           xFract="0.25445543"
                           y3="3.91444"
                           yFract="0.5040614"
                           z3="6.78508"
                           zFract="0.26113938"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86758"
                           xFract="0.24048778"
                           y3="7.76179"
                           yFract="0.99948363"
                           z3="6.97821"
                           zFract="0.26857243"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67271"
                           xFract="0.73047336"
                           y3="3.91127"
                           yFract="0.5036532"
                           z3="6.86126"
                           zFract="0.26407134"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81368"
                           xFract="0.74862603"
                           y3="0.00231"
                           yFract="0.00029746"
                           z3="7.13666"
                           zFract="0.27467074"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68244"
                           xFract="0.47418682"
                           y3="2.14638"
                           yFract="0.27638878"
                           z3="9.62854"
                           zFract="0.37057646"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7286"
                           xFract="0.48013083"
                           y3="5.85136"
                           yFract="0.75347807"
                           z3="9.84366"
                           zFract="0.37885585"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72975"
                           xFract="0.99535785"
                           y3="2.19849"
                           yFract="0.28309897"
                           z3="9.67695"
                           zFract="0.37243963"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08045"
                           xFract="0.01035953"
                           y3="5.92357"
                           yFract="0.76277653"
                           z3="9.95848"
                           zFract="0.38327496"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82347"
                           xFract="0.23480775"
                           y3="1.8836"
                           yFract="0.24255067"
                           z3="5.30665"
                           zFract="0.20423861"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87376"
                           xFract="0.24128358"
                           y3="5.77235"
                           yFract="0.74330397"
                           z3="5.74852"
                           zFract="0.22124499"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77431"
                           xFract="0.74355636"
                           y3="1.84967"
                           yFract="0.23818151"
                           z3="5.57009"
                           zFract="0.2143777"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90282"
                           xFract="0.76010456"
                           y3="5.90633"
                           yFract="0.76055654"
                           z3="5.84329"
                           zFract="0.22489243"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72123"
                           xFract="0.4791818"
                           y3="3.95202"
                           yFract="0.50890056"
                           z3="5.48167"
                           zFract="0.21097465"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65353"
                           xFract="0.47046409"
                           y3="7.63303"
                           yFract="0.98290324"
                           z3="5.34274"
                           zFract="0.20562761"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59468"
                           xFract="0.97796492"
                           y3="3.95598"
                           yFract="0.50941049"
                           z3="5.61563"
                           zFract="0.21613041"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09644"
                           xFract="0.01241855"
                           y3="7.72169"
                           yFract="0.99431997"
                           z3="5.48636"
                           zFract="0.21115516"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75474"
                           xFract="0.2259574"
                           y3="2.18802"
                           yFract="0.28175075"
                           z3="8.21672"
                           zFract="0.31623933"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88428"
                           xFract="0.24263823"
                           y3="5.93398"
                           yFract="0.76411703"
                           z3="8.50991"
                           zFract="0.32752342"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62174"
                           xFract="0.72390996"
                           y3="2.06194"
                           yFract="0.26551547"
                           z3="8.53703"
                           zFract="0.32856719"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77125"
                           xFract="0.74316233"
                           y3="6.61589"
                           yFract="0.8519264"
                           z3="10.29685"
                           zFract="0.39629791"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93024"
                           xFract="0.50609596"
                           y3="4.20646"
                           yFract="0.54166474"
                           z3="8.2354"
                           zFract="0.31695827"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73904"
                           xFract="0.48147519"
                           y3="7.67316"
                           yFract="0.98807077"
                           z3="8.35235"
                           zFract="0.32145936"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.22374"
                           xFract="0.93019908"
                           y3="4.46169"
                           yFract="0.57453063"
                           z3="8.42844"
                           zFract="0.32438786"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75132"
                           xFract="0.99813541"
                           y3="0.09691"
                           yFract="0.01247907"
                           z3="8.45331"
                           zFract="0.32534504"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06845"
                           xFract="0.26635376"
                           y3="1.76121"
                           yFract="0.22679054"
                           z3="11.02953"
                           zFract="0.42449678"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00508"
                           xFract="0.25819362"
                           y3="5.77172"
                           yFract="0.74322285"
                           z3="11.13585"
                           zFract="0.42858875"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9065"
                           xFract="0.50303897"
                           y3="3.89201"
                           yFract="0.50117309"
                           z3="11.07275"
                           zFract="0.4261602"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15712"
                           xFract="0.0202323"
                           y3="3.90971"
                           yFract="0.50345232"
                           z3="11.19609"
                           zFract="0.43090722"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95192"
                           xFract="0.25134822"
                           y3="3.85385"
                           yFract="0.49625924"
                           z3="11.35953"
                           zFract="0.43719759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;s12s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97617"
                           xFract="0.25447089"
                           y3="3.91577"
                           yFract="0.50423266"
                           z3="6.78447"
                           zFract="0.2611159"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87006"
                           xFract="0.24080713"
                           y3="7.76034"
                           yFract="0.99929692"
                           z3="6.97444"
                           zFract="0.26842733"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67177"
                           xFract="0.73035231"
                           y3="3.91619"
                           yFract="0.50428674"
                           z3="6.85794"
                           zFract="0.26394356"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81096"
                           xFract="0.74827577"
                           y3="0.00435"
                           yFract="0.00056015"
                           z3="7.1426"
                           zFract="0.27489936"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68306"
                           xFract="0.47426666"
                           y3="2.14644"
                           yFract="0.27639651"
                           z3="9.62907"
                           zFract="0.37059686"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72859"
                           xFract="0.48012954"
                           y3="5.85448"
                           yFract="0.75387983"
                           z3="9.84175"
                           zFract="0.37878234"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72932"
                           xFract="0.99530248"
                           y3="2.19476"
                           yFract="0.28261866"
                           z3="9.67593"
                           zFract="0.37240038"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08052"
                           xFract="0.01036854"
                           y3="5.92305"
                           yFract="0.76270957"
                           z3="9.95934"
                           zFract="0.38330806"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82397"
                           xFract="0.23487213"
                           y3="1.89094"
                           yFract="0.24349584"
                           z3="5.30761"
                           zFract="0.20427555"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87027"
                           xFract="0.24083417"
                           y3="5.77584"
                           yFract="0.74375338"
                           z3="5.75099"
                           zFract="0.22134005"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7771"
                           xFract="0.74391563"
                           y3="1.8532"
                           yFract="0.23863607"
                           z3="5.57441"
                           zFract="0.21454396"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90164"
                           xFract="0.75995261"
                           y3="5.90766"
                           yFract="0.76072781"
                           z3="5.84672"
                           zFract="0.22502444"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72628"
                           xFract="0.47983208"
                           y3="3.95403"
                           yFract="0.50915939"
                           z3="5.48148"
                           zFract="0.21096734"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65737"
                           xFract="0.47095856"
                           y3="7.6329"
                           yFract="0.9828865"
                           z3="5.3429"
                           zFract="0.20563377"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58389"
                           xFract="0.9765755"
                           y3="3.95769"
                           yFract="0.50963069"
                           z3="5.61778"
                           zFract="0.21621316"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09397"
                           xFract="0.01210049"
                           y3="7.72553"
                           yFract="0.99481444"
                           z3="5.48594"
                           zFract="0.21113899"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.75893"
                           xFract="0.22649695"
                           y3="2.1941"
                           yFract="0.28253367"
                           z3="8.21233"
                           zFract="0.31607037"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89023"
                           xFract="0.24340441"
                           y3="5.93509"
                           yFract="0.76425996"
                           z3="8.50484"
                           zFract="0.32732829"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62915"
                           xFract="0.72486415"
                           y3="2.06018"
                           yFract="0.26528883"
                           z3="8.53661"
                           zFract="0.32855103"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76805"
                           xFract="0.74275026"
                           y3="6.61449"
                           yFract="0.85174612"
                           z3="10.3008"
                           zFract="0.39644993"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93252"
                           xFract="0.50638955"
                           y3="4.21599"
                           yFract="0.54289191"
                           z3="8.23808"
                           zFract="0.31706142"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74564"
                           xFract="0.48232507"
                           y3="7.67943"
                           yFract="0.98887816"
                           z3="8.34923"
                           zFract="0.32133928"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.22967"
                           xFract="0.93096268"
                           y3="4.4603"
                           yFract="0.57435164"
                           z3="8.42516"
                           zFract="0.32426162"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75886"
                           xFract="0.99910634"
                           y3="0.09408"
                           yFract="0.01211466"
                           z3="8.45745"
                           zFract="0.32550438"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06776"
                           xFract="0.26626491"
                           y3="1.75797"
                           yFract="0.22637333"
                           z3="11.03444"
                           zFract="0.42468575"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01141"
                           xFract="0.25900873"
                           y3="5.7674"
                           yFract="0.74266656"
                           z3="11.13506"
                           zFract="0.42855834"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89761"
                           xFract="0.5018942"
                           y3="3.89064"
                           yFract="0.50099668"
                           z3="11.06651"
                           zFract="0.42592004"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1596"
                           xFract="0.02055165"
                           y3="3.91148"
                           yFract="0.50368024"
                           z3="11.20563"
                           zFract="0.43127439"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95371"
                           xFract="0.25157872"
                           y3="3.85492"
                           yFract="0.49639702"
                           z3="11.36467"
                           zFract="0.43739541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;s12s15;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97616"
                           xFract="0.2544696"
                           y3="3.91712"
                           yFract="0.5044065"
                           z3="6.78395"
                           zFract="0.26109589"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87247"
                           xFract="0.24111746"
                           y3="7.75889"
                           yFract="0.9991102"
                           z3="6.97074"
                           zFract="0.26828493"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67096"
                           xFract="0.73024801"
                           y3="3.92096"
                           yFract="0.50490098"
                           z3="6.85471"
                           zFract="0.26381925"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8083"
                           xFract="0.74793325"
                           y3="0.00644"
                           yFract="0.00082928"
                           z3="7.1484"
                           zFract="0.27512258"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68364"
                           xFract="0.47434134"
                           y3="2.14651"
                           yFract="0.27640552"
                           z3="9.62967"
                           zFract="0.37061995"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72863"
                           xFract="0.48013469"
                           y3="5.85754"
                           yFract="0.75427387"
                           z3="9.83993"
                           zFract="0.37871229"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72889"
                           xFract="0.99524711"
                           y3="2.19111"
                           yFract="0.28214865"
                           z3="9.67497"
                           zFract="0.37236343"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08057"
                           xFract="0.01037498"
                           y3="5.9225"
                           yFract="0.76263875"
                           z3="9.96021"
                           zFract="0.38334154"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82498"
                           xFract="0.23500219"
                           y3="1.89875"
                           yFract="0.24450153"
                           z3="5.30949"
                           zFract="0.20434791"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86677"
                           xFract="0.24038348"
                           y3="5.77931"
                           yFract="0.74420021"
                           z3="5.75263"
                           zFract="0.22140317"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77952"
                           xFract="0.74422725"
                           y3="1.85706"
                           yFract="0.23913312"
                           z3="5.57857"
                           zFract="0.21470407"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8999"
                           xFract="0.75972855"
                           y3="5.90829"
                           yFract="0.76080893"
                           z3="5.8494"
                           zFract="0.22512759"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73188"
                           xFract="0.48055319"
                           y3="3.95546"
                           yFract="0.50934353"
                           z3="5.48103"
                           zFract="0.21095002"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66134"
                           xFract="0.47146978"
                           y3="7.63313"
                           yFract="0.98291612"
                           z3="5.34343"
                           zFract="0.20565417"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57392"
                           xFract="0.97529166"
                           y3="3.95892"
                           yFract="0.50978908"
                           z3="5.61937"
                           zFract="0.21627435"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09141"
                           xFract="0.01177084"
                           y3="7.72932"
                           yFract="0.99530248"
                           z3="5.48544"
                           zFract="0.21111975"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.76361"
                           xFract="0.22709959"
                           y3="2.20015"
                           yFract="0.28331273"
                           z3="8.20777"
                           zFract="0.31589487"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89573"
                           xFract="0.24411265"
                           y3="5.93587"
                           yFract="0.7643604"
                           z3="8.49939"
                           zFract="0.32711853"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63636"
                           xFract="0.72579258"
                           y3="2.05854"
                           yFract="0.26507765"
                           z3="8.53616"
                           zFract="0.32853371"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76493"
                           xFract="0.7423485"
                           y3="6.61311"
                           yFract="0.85156842"
                           z3="10.30442"
                           zFract="0.39658926"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93453"
                           xFract="0.50664838"
                           y3="4.2250"
                           yFract="0.54405213"
                           z3="8.24056"
                           zFract="0.31715687"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75212"
                           xFract="0.48315949"
                           y3="7.68629"
                           yFract="0.98976152"
                           z3="8.34625"
                           zFract="0.32122459"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.23552"
                           xFract="0.93171599"
                           y3="4.45853"
                           yFract="0.57412372"
                           z3="8.42174"
                           zFract="0.32412999"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00066"
                           xFract="0.00008499"
                           y3="0.09112"
                           yFract="0.0117335"
                           z3="8.46148"
                           zFract="0.32565948"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06715"
                           xFract="0.26618636"
                           y3="1.75506"
                           yFract="0.22599861"
                           z3="11.03869"
                           zFract="0.42484932"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01738"
                           xFract="0.25977749"
                           y3="5.76373"
                           yFract="0.74219398"
                           z3="11.13458"
                           zFract="0.42853987"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8888"
                           xFract="0.50075974"
                           y3="3.8889"
                           yFract="0.50077262"
                           z3="11.0599"
                           zFract="0.42566564"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16125"
                           xFract="0.02076412"
                           y3="3.91339"
                           yFract="0.50392619"
                           z3="11.21468"
                           zFract="0.4316227"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9557"
                           xFract="0.25183497"
                           y3="3.85587"
                           yFract="0.49651935"
                           z3="11.36978"
                           zFract="0.43759208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97603"
                           xFract="0.25445286"
                           y3="3.91849"
                           yFract="0.50458291"
                           z3="6.78351"
                           zFract="0.26107895"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87481"
                           xFract="0.24141878"
                           y3="7.75743"
                           yFract="0.9989222"
                           z3="6.96708"
                           zFract="0.26814407"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67026"
                           xFract="0.73015787"
                           y3="3.92559"
                           yFract="0.50549718"
                           z3="6.85156"
                           zFract="0.26369801"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80568"
                           xFract="0.74759587"
                           y3="0.00858"
                           yFract="0.00110484"
                           z3="7.15408"
                           zFract="0.27534119"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68419"
                           xFract="0.47441217"
                           y3="2.14659"
                           yFract="0.27641582"
                           z3="9.63032"
                           zFract="0.37064497"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72872"
                           xFract="0.48014628"
                           y3="5.86053"
                           yFract="0.75465889"
                           z3="9.8382"
                           zFract="0.37864571"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72846"
                           xFract="0.99519174"
                           y3="2.18753"
                           yFract="0.28168766"
                           z3="9.6741"
                           zFract="0.37232994"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08061"
                           xFract="0.01038013"
                           y3="5.92193"
                           yFract="0.76256535"
                           z3="9.9611"
                           zFract="0.3833758"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8265"
                           xFract="0.23519792"
                           y3="1.90704"
                           yFract="0.24556903"
                           z3="5.31228"
                           zFract="0.20445529"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86325"
                           xFract="0.23993021"
                           y3="5.78274"
                           yFract="0.74464189"
                           z3="5.75344"
                           zFract="0.22143434"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78155"
                           xFract="0.74448866"
                           y3="1.86123"
                           yFract="0.23967009"
                           z3="5.58256"
                           zFract="0.21485764"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89761"
                           xFract="0.75943367"
                           y3="5.90829"
                           yFract="0.76080893"
                           z3="5.85132"
                           zFract="0.22520148"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73798"
                           xFract="0.48133869"
                           y3="3.95634"
                           yFract="0.50945685"
                           z3="5.48032"
                           zFract="0.21092269"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66545"
                           xFract="0.47199902"
                           y3="7.6337"
                           yFract="0.98298952"
                           z3="5.34432"
                           zFract="0.20568842"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5648"
                           xFract="0.97411728"
                           y3="3.95969"
                           yFract="0.50988823"
                           z3="5.62038"
                           zFract="0.21631323"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08877"
                           xFract="0.01143089"
                           y3="7.73305"
                           yFract="0.99578279"
                           z3="5.48488"
                           zFract="0.2110982"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.76876"
                           xFract="0.22776275"
                           y3="2.20614"
                           yFract="0.28408406"
                           z3="8.20306"
                           zFract="0.31571359"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90075"
                           xFract="0.24475907"
                           y3="5.93632"
                           yFract="0.76441835"
                           z3="8.4936"
                           zFract="0.32689569"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64333"
                           xFract="0.7266901"
                           y3="2.05703"
                           yFract="0.26488321"
                           z3="8.53571"
                           zFract="0.32851639"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76192"
                           xFract="0.74196091"
                           y3="6.61176"
                           yFract="0.85139458"
                           z3="10.30771"
                           zFract="0.39671588"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93629"
                           xFract="0.50687502"
                           y3="4.23346"
                           yFract="0.54514152"
                           z3="8.24281"
                           zFract="0.31724346"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75845"
                           xFract="0.48397461"
                           y3="7.69372"
                           yFract="0.99071828"
                           z3="8.34341"
                           zFract="0.32111528"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.24131"
                           xFract="0.93246156"
                           y3="4.45642"
                           yFract="0.57385202"
                           z3="8.41822"
                           zFract="0.32399452"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00834"
                           xFract="0.00107394"
                           y3="0.08803"
                           yFract="0.0113356"
                           z3="8.46541"
                           zFract="0.32581073"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06664"
                           xFract="0.26612068"
                           y3="1.75249"
                           yFract="0.22566767"
                           z3="11.04226"
                           zFract="0.42498672"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02294"
                           xFract="0.26049345"
                           y3="5.76075"
                           yFract="0.74181024"
                           z3="11.13438"
                           zFract="0.42853217"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88011"
                           xFract="0.49964073"
                           y3="3.88678"
                           yFract="0.50049963"
                           z3="11.05296"
                           zFract="0.42539854"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16206"
                           xFract="0.02086842"
                           y3="3.91547"
                           yFract="0.50419403"
                           z3="11.22322"
                           zFract="0.43195138"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95788"
                           xFract="0.25211569"
                           y3="3.8567"
                           yFract="0.49662623"
                           z3="11.37487"
                           zFract="0.43778798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97577"
                           xFract="0.25441938"
                           y3="3.9199"
                           yFract="0.50476448"
                           z3="6.78316"
                           zFract="0.26106548"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87709"
                           xFract="0.24171238"
                           y3="7.75596"
                           yFract="0.99873291"
                           z3="6.96349"
                           zFract="0.2680059"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66966"
                           xFract="0.73008061"
                           y3="3.93008"
                           yFract="0.50607536"
                           z3="6.84848"
                           zFract="0.26357947"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80312"
                           xFract="0.74726622"
                           y3="0.01076"
                           yFract="0.00138556"
                           z3="7.15965"
                           zFract="0.27555556"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6847"
                           xFract="0.47447784"
                           y3="2.14668"
                           yFract="0.27642741"
                           z3="9.63103"
                           zFract="0.3706723"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72885"
                           xFract="0.48016302"
                           y3="5.86348"
                           yFract="0.75503876"
                           z3="9.83654"
                           zFract="0.37858182"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72805"
                           xFract="0.99513894"
                           y3="2.18403"
                           yFract="0.28123696"
                           z3="9.67329"
                           zFract="0.37229877"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08063"
                           xFract="0.0103827"
                           y3="5.92134"
                           yFract="0.76248938"
                           z3="9.96199"
                           zFract="0.38341005"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8285"
                           xFract="0.23545546"
                           y3="1.91577"
                           yFract="0.24669319"
                           z3="5.31594"
                           zFract="0.20459615"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85973"
                           xFract="0.23947694"
                           y3="5.78613"
                           yFract="0.74507842"
                           z3="5.75339"
                           zFract="0.22143242"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7832"
                           xFract="0.74470113"
                           y3="1.86571"
                           yFract="0.24024698"
                           z3="5.58635"
                           zFract="0.2150035"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89479"
                           xFract="0.75907054"
                           y3="5.9077"
                           yFract="0.76073296"
                           z3="5.85249"
                           zFract="0.22524651"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74452"
                           xFract="0.48218084"
                           y3="3.95668"
                           yFract="0.50950063"
                           z3="5.47936"
                           zFract="0.21088575"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66967"
                           xFract="0.47254243"
                           y3="7.63463"
                           yFract="0.98310927"
                           z3="5.34557"
                           zFract="0.20573653"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55658"
                           xFract="0.9730588"
                           y3="3.96001"
                           yFract="0.50992943"
                           z3="5.62079"
                           zFract="0.216329"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08607"
                           xFract="0.01108321"
                           y3="7.7367"
                           yFract="0.9962528"
                           z3="5.48426"
                           zFract="0.21107433"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.77435"
                           xFract="0.22848258"
                           y3="2.21207"
                           yFract="0.28484767"
                           z3="8.19825"
                           zFract="0.31552847"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90531"
                           xFract="0.24534626"
                           y3="5.93647"
                           yFract="0.76443766"
                           z3="8.48748"
                           zFract="0.32666015"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65006"
                           xFract="0.72755672"
                           y3="2.05564"
                           yFract="0.26470422"
                           z3="8.53527"
                           zFract="0.32849946"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75906"
                           xFract="0.74159262"
                           y3="6.61044"
                           yFract="0.8512246"
                           z3="10.31068"
                           zFract="0.39683019"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93783"
                           xFract="0.50707332"
                           y3="4.24137"
                           yFract="0.54616009"
                           z3="8.24481"
                           zFract="0.31732044"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7646"
                           xFract="0.48476654"
                           y3="7.70172"
                           yFract="0.99174844"
                           z3="8.34072"
                           zFract="0.32101175"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.24706"
                           xFract="0.93320199"
                           y3="4.4540"
                           yFract="0.5735404"
                           z3="8.41464"
                           zFract="0.32385673"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01607"
                           xFract="0.00206933"
                           y3="0.08482"
                           yFract="0.01092225"
                           z3="8.46923"
                           zFract="0.32595776"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06623"
                           xFract="0.26606789"
                           y3="1.75022"
                           yFract="0.22537536"
                           z3="11.04513"
                           zFract="0.42509718"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02808"
                           xFract="0.26115532"
                           y3="5.75845"
                           yFract="0.74151407"
                           z3="11.13447"
                           zFract="0.42853564"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87159"
                           xFract="0.49854361"
                           y3="3.88427"
                           yFract="0.50017641"
                           z3="11.04569"
                           zFract="0.42511873"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16207"
                           xFract="0.02086971"
                           y3="3.9177"
                           yFract="0.50448119"
                           z3="11.23126"
                           zFract="0.43226082"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96023"
                           xFract="0.2524183"
                           y3="3.85741"
                           yFract="0.49671766"
                           z3="11.37993"
                           zFract="0.43798273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9754"
                           xFract="0.25437173"
                           y3="3.92133"
                           yFract="0.50494862"
                           z3="6.78289"
                           zFract="0.26105509"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87931"
                           xFract="0.24199825"
                           y3="7.75449"
                           yFract="0.99854361"
                           z3="6.95994"
                           zFract="0.26786927"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66918"
                           xFract="0.7300188"
                           y3="3.93444"
                           yFract="0.50663679"
                           z3="6.84549"
                           zFract="0.2634644"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80061"
                           xFract="0.74694301"
                           y3="0.01299"
                           yFract="0.00167272"
                           z3="7.1651"
                           zFract="0.27576532"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68518"
                           xFract="0.47453965"
                           y3="2.14679"
                           yFract="0.27644158"
                           z3="9.6318"
                           zFract="0.37070193"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72901"
                           xFract="0.48018363"
                           y3="5.86638"
                           yFract="0.75541219"
                           z3="9.83496"
                           zFract="0.37852101"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72765"
                           xFract="0.99508743"
                           y3="2.18061"
                           yFract="0.28079657"
                           z3="9.67256"
                           zFract="0.37227067"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08064"
                           xFract="0.01038399"
                           y3="5.9207"
                           yFract="0.76240696"
                           z3="9.9629"
                           zFract="0.38344507"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8310"
                           xFract="0.23577738"
                           y3="1.92491"
                           yFract="0.24787015"
                           z3="5.32044"
                           zFract="0.20476935"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85618"
                           xFract="0.2390198"
                           y3="5.78945"
                           yFract="0.74550594"
                           z3="5.75247"
                           zFract="0.22139701"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78446"
                           xFract="0.74486338"
                           y3="1.87049"
                           yFract="0.2408625"
                           z3="5.58996"
                           zFract="0.21514244"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89145"
                           xFract="0.75864045"
                           y3="5.90658"
                           yFract="0.76058874"
                           z3="5.8529"
                           zFract="0.22526229"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75146"
                           xFract="0.48307451"
                           y3="3.95652"
                           yFract="0.50948003"
                           z3="5.47814"
                           zFract="0.21083879"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67396"
                           xFract="0.47309485"
                           y3="7.63589"
                           yFract="0.98327152"
                           z3="5.34715"
                           zFract="0.20579734"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54927"
                           xFract="0.97211749"
                           y3="3.95989"
                           yFract="0.50991398"
                           z3="5.62057"
                           zFract="0.21632054"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08331"
                           xFract="0.01072781"
                           y3="7.74028"
                           yFract="0.9967138"
                           z3="5.48357"
                           zFract="0.21104778"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78038"
                           xFract="0.22925906"
                           y3="2.21791"
                           yFract="0.28559968"
                           z3="8.19335"
                           zFract="0.31533988"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90939"
                           xFract="0.24587164"
                           y3="5.93633"
                           yFract="0.76441963"
                           z3="8.48104"
                           zFract="0.32641229"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65653"
                           xFract="0.72838986"
                           y3="2.0544"
                           yFract="0.26454454"
                           z3="8.53486"
                           zFract="0.32848368"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75636"
                           xFract="0.74124495"
                           y3="6.60914"
                           yFract="0.8510572"
                           z3="10.31334"
                           zFract="0.39693256"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93916"
                           xFract="0.50724459"
                           y3="4.2487"
                           yFract="0.54710397"
                           z3="8.24655"
                           zFract="0.31738741"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77052"
                           xFract="0.48552886"
                           y3="7.71027"
                           yFract="0.99284942"
                           z3="8.3382"
                           zFract="0.32091477"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.2528"
                           xFract="0.93394113"
                           y3="4.45126"
                           yFract="0.57318757"
                           z3="8.41103"
                           zFract="0.3237178"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02384"
                           xFract="0.00306987"
                           y3="0.0815"
                           yFract="0.01049473"
                           z3="8.47296"
                           zFract="0.32610131"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06591"
                           xFract="0.26602668"
                           y3="1.74824"
                           yFract="0.2251204"
                           z3="11.0473"
                           zFract="0.4251807"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03279"
                           xFract="0.26176183"
                           y3="5.75686"
                           yFract="0.74130933"
                           z3="11.13483"
                           zFract="0.42854949"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86325"
                           xFract="0.49746967"
                           y3="3.88139"
                           yFract="0.49980556"
                           z3="11.03808"
                           zFract="0.42482584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1613"
                           xFract="0.02077056"
                           y3="3.92009"
                           yFract="0.50478895"
                           z3="11.23881"
                           zFract="0.4325514"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96275"
                           xFract="0.2527428"
                           y3="3.85799"
                           yFract="0.49679235"
                           z3="11.38497"
                           zFract="0.4381767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9749"
                           xFract="0.25430735"
                           y3="3.92281"
                           yFract="0.5051392"
                           z3="6.7827"
                           zFract="0.26104778"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88147"
                           xFract="0.24227639"
                           y3="7.75301"
                           yFract="0.99835304"
                           z3="6.95643"
                           zFract="0.26773418"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.6688"
                           xFract="0.72996987"
                           y3="3.93868"
                           yFract="0.50718278"
                           z3="6.84257"
                           zFract="0.26335201"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79815"
                           xFract="0.74662623"
                           y3="0.01529"
                           yFract="0.00196889"
                           z3="7.17045"
                           zFract="0.27597123"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68563"
                           xFract="0.47459759"
                           y3="2.14692"
                           yFract="0.27645832"
                           z3="9.63262"
                           zFract="0.37073349"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72922"
                           xFract="0.48021067"
                           y3="5.86923"
                           yFract="0.75577919"
                           z3="9.83344"
                           zFract="0.37846251"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72727"
                           xFract="0.9950385"
                           y3="2.17725"
                           yFract="0.2803639"
                           z3="9.6719"
                           zFract="0.37224527"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08064"
                           xFract="0.01038399"
                           y3="5.92003"
                           yFract="0.76232069"
                           z3="9.96383"
                           zFract="0.38348087"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83393"
                           xFract="0.23615468"
                           y3="1.93444"
                           yFract="0.24909732"
                           z3="5.32575"
                           zFract="0.20497371"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85262"
                           xFract="0.23856138"
                           y3="5.79269"
                           yFract="0.74592315"
                           z3="5.75068"
                           zFract="0.22132812"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78532"
                           xFract="0.74497412"
                           y3="1.87555"
                           yFract="0.24151407"
                           z3="5.59339"
                           zFract="0.21527445"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88757"
                           xFract="0.75814082"
                           y3="5.90498"
                           yFract="0.7603827"
                           z3="5.85257"
                           zFract="0.22524959"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75875"
                           xFract="0.48401324"
                           y3="3.95587"
                           yFract="0.50939633"
                           z3="5.47665"
                           zFract="0.21078145"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67833"
                           xFract="0.47365758"
                           y3="7.63748"
                           yFract="0.98347627"
                           z3="5.34905"
                           zFract="0.20587047"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5429"
                           xFract="0.97129723"
                           y3="3.95936"
                           yFract="0.50984573"
                           z3="5.6197"
                           zFract="0.21628705"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08051"
                           xFract="0.01036725"
                           y3="7.74379"
                           yFract="0.99716578"
                           z3="5.48281"
                           zFract="0.21101853"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.78683"
                           xFract="0.23008962"
                           y3="2.22364"
                           yFract="0.28633753"
                           z3="8.18841"
                           zFract="0.31514975"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91301"
                           xFract="0.24633779"
                           y3="5.93593"
                           yFract="0.76436813"
                           z3="8.47428"
                           zFract="0.32615212"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66277"
                           xFract="0.72919339"
                           y3="2.05329"
                           yFract="0.26440161"
                           z3="8.53451"
                           zFract="0.32847021"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75384"
                           xFract="0.74092045"
                           y3="6.60787"
                           yFract="0.85089366"
                           z3="10.31568"
                           zFract="0.39702262"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9403"
                           xFract="0.50739138"
                           y3="4.25546"
                           yFract="0.54797445"
                           z3="8.24801"
                           zFract="0.3174436"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77617"
                           xFract="0.48625641"
                           y3="7.71933"
                           yFract="0.99401607"
                           z3="8.33587"
                           zFract="0.32082509"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.25856"
                           xFract="0.93468284"
                           y3="4.44822"
                           yFract="0.57279611"
                           z3="8.40741"
                           zFract="0.32357847"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03166"
                           xFract="0.00407685"
                           y3="0.07809"
                           yFract="0.01005563"
                           z3="8.47661"
                           zFract="0.32624179"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06569"
                           xFract="0.26599835"
                           y3="1.74654"
                           yFract="0.22490149"
                           z3="11.04877"
                           zFract="0.42523727"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03705"
                           xFract="0.26231039"
                           y3="5.75597"
                           yFract="0.74119473"
                           z3="11.13546"
                           zFract="0.42857374"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85514"
                           xFract="0.49642535"
                           y3="3.87813"
                           yFract="0.49938577"
                           z3="11.03014"
                           zFract="0.42452026"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15978"
                           xFract="0.02057483"
                           y3="3.92263"
                           yFract="0.50511602"
                           z3="11.24585"
                           zFract="0.43282235"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96541"
                           xFract="0.25308532"
                           y3="3.85845"
                           yFract="0.49685158"
                           z3="11.39001"
                           zFract="0.43837068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9743"
                           xFract="0.25423009"
                           y3="3.92433"
                           yFract="0.50533493"
                           z3="6.78259"
                           zFract="0.26104354"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88358"
                           xFract="0.2425481"
                           y3="7.75152"
                           yFract="0.99816117"
                           z3="6.95296"
                           zFract="0.26760063"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66852"
                           xFract="0.72993381"
                           y3="3.9428"
                           yFract="0.50771331"
                           z3="6.83972"
                           zFract="0.26324232"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79573"
                           xFract="0.74631461"
                           y3="0.01763"
                           yFract="0.00227021"
                           z3="7.17571"
                           zFract="0.27617367"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68604"
                           xFract="0.47465039"
                           y3="2.14706"
                           yFract="0.27647634"
                           z3="9.6335"
                           zFract="0.37076736"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72947"
                           xFract="0.48024286"
                           y3="5.87206"
                           yFract="0.7561436"
                           z3="9.83199"
                           zFract="0.3784067"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72691"
                           xFract="0.99499215"
                           y3="2.17396"
                           yFract="0.27994025"
                           z3="9.6713"
                           zFract="0.37222218"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08064"
                           xFract="0.01038399"
                           y3="5.91932"
                           yFract="0.76222926"
                           z3="9.96476"
                           zFract="0.38351666"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8373"
                           xFract="0.23658863"
                           y3="1.94439"
                           yFract="0.25037858"
                           z3="5.33182"
                           zFract="0.20520733"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84905"
                           xFract="0.23810168"
                           y3="5.79583"
                           yFract="0.74632749"
                           z3="5.74802"
                           zFract="0.22122574"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78577"
                           xFract="0.74503206"
                           y3="1.88084"
                           yFract="0.24219527"
                           z3="5.59662"
                           zFract="0.21539877"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88317"
                           xFract="0.75757424"
                           y3="5.90296"
                           yFract="0.76012259"
                           z3="5.85149"
                           zFract="0.22520802"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76635"
                           xFract="0.48499189"
                           y3="3.95477"
                           yFract="0.50925468"
                           z3="5.4749"
                           zFract="0.21071409"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68277"
                           xFract="0.47422931"
                           y3="7.63942"
                           yFract="0.98372608"
                           z3="5.35128"
                           zFract="0.20595629"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5375"
                           xFract="0.97060187"
                           y3="3.95841"
                           yFract="0.5097234"
                           z3="5.61816"
                           zFract="0.21622778"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07768"
                           xFract="0.01000283"
                           y3="7.74724"
                           yFract="0.99761003"
                           z3="5.48197"
                           zFract="0.2109862"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.79366"
                           xFract="0.23096912"
                           y3="2.22926"
                           yFract="0.28706122"
                           z3="8.18346"
                           zFract="0.31495924"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91619"
                           xFract="0.24674728"
                           y3="5.93527"
                           yFract="0.76428314"
                           z3="8.46722"
                           zFract="0.3258804"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66876"
                           xFract="0.72996472"
                           y3="2.05234"
                           yFract="0.26427928"
                           z3="8.53422"
                           zFract="0.32845905"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75151"
                           xFract="0.74062041"
                           y3="6.60663"
                           yFract="0.85073399"
                           z3="10.3177"
                           zFract="0.39710037"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94127"
                           xFract="0.50751629"
                           y3="4.26166"
                           yFract="0.54877282"
                           z3="8.24918"
                           zFract="0.31748863"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78153"
                           xFract="0.48694661"
                           y3="7.72888"
                           yFract="0.99524582"
                           z3="8.33372"
                           zFract="0.32074234"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.26434"
                           xFract="0.93542713"
                           y3="4.4449"
                           yFract="0.57236859"
                           z3="8.40382"
                           zFract="0.3234403"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03954"
                           xFract="0.00509156"
                           y3="0.07457"
                           yFract="0.00960236"
                           z3="8.48021"
                           zFract="0.32638035"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06556"
                           xFract="0.26598161"
                           y3="1.74511"
                           yFract="0.22471735"
                           z3="11.04956"
                           zFract="0.42526768"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04085"
                           xFract="0.26279971"
                           y3="5.75579"
                           yFract="0.74117155"
                           z3="11.13633"
                           zFract="0.42860722"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84734"
                           xFract="0.49542095"
                           y3="3.87451"
                           yFract="0.49891962"
                           z3="11.0219"
                           zFract="0.42420312"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15756"
                           xFract="0.02028896"
                           y3="3.92529"
                           yFract="0.50545855"
                           z3="11.25238"
                           zFract="0.43307367"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96819"
                           xFract="0.2534433"
                           y3="3.85878"
                           yFract="0.49689407"
                           z3="11.39503"
                           zFract="0.43856389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97358"
                           xFract="0.25413737"
                           y3="3.92589"
                           yFract="0.50553581"
                           z3="6.78257"
                           zFract="0.26104277"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88565"
                           xFract="0.24281465"
                           y3="7.75003"
                           yFract="0.9979693"
                           z3="6.94952"
                           zFract="0.26746823"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66834"
                           xFract="0.72991063"
                           y3="3.94681"
                           yFract="0.50822967"
                           z3="6.83695"
                           zFract="0.26313571"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79336"
                           xFract="0.74600943"
                           y3="0.02005"
                           yFract="0.00258183"
                           z3="7.18089"
                           zFract="0.27637303"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68642"
                           xFract="0.47469932"
                           y3="2.14721"
                           yFract="0.27649566"
                           z3="9.63443"
                           zFract="0.37080315"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72975"
                           xFract="0.48027892"
                           y3="5.87486"
                           yFract="0.75650416"
                           z3="9.83059"
                           zFract="0.37835282"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72657"
                           xFract="0.99494836"
                           y3="2.17072"
                           yFract="0.27952304"
                           z3="9.67078"
                           zFract="0.37220217"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08063"
                           xFract="0.0103827"
                           y3="5.91856"
                           yFract="0.7621314"
                           z3="9.96572"
                           zFract="0.38355361"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84108"
                           xFract="0.23707538"
                           y3="1.95473"
                           yFract="0.25171006"
                           z3="5.33865"
                           zFract="0.2054702"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84547"
                           xFract="0.23764068"
                           y3="5.79888"
                           yFract="0.74672023"
                           z3="5.74448"
                           zFract="0.2210895"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78583"
                           xFract="0.74503979"
                           y3="1.88637"
                           yFract="0.24290736"
                           z3="5.59964"
                           zFract="0.215515"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87826"
                           xFract="0.75694198"
                           y3="5.90058"
                           yFract="0.75981612"
                           z3="5.84967"
                           zFract="0.22513798"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77419"
                           xFract="0.48600144"
                           y3="3.95323"
                           yFract="0.50905638"
                           z3="5.47287"
                           zFract="0.21063596"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68727"
                           xFract="0.47480878"
                           y3="7.64167"
                           yFract="0.98401581"
                           z3="5.35383"
                           zFract="0.20605444"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53309"
                           xFract="0.970034"
                           y3="3.95709"
                           yFract="0.50955343"
                           z3="5.61592"
                           zFract="0.21614157"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07482"
                           xFract="0.00963455"
                           y3="7.75062"
                           yFract="0.99804528"
                           z3="5.48107"
                           zFract="0.21095156"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80085"
                           xFract="0.23189498"
                           y3="2.23475"
                           yFract="0.28776816"
                           z3="8.17855"
                           zFract="0.31477027"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91894"
                           xFract="0.24710139"
                           y3="5.93435"
                           yFract="0.76416467"
                           z3="8.45986"
                           zFract="0.32559713"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67451"
                           xFract="0.73070514"
                           y3="2.05152"
                           yFract="0.26417368"
                           z3="8.53403"
                           zFract="0.32845173"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74939"
                           xFract="0.74034742"
                           y3="6.60541"
                           yFract="0.85057689"
                           z3="10.31942"
                           zFract="0.39716657"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9421"
                           xFract="0.50762317"
                           y3="4.26732"
                           yFract="0.54950166"
                           z3="8.25008"
                           zFract="0.31752327"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78656"
                           xFract="0.48759432"
                           y3="7.73893"
                           yFract="0.99653996"
                           z3="8.33177"
                           zFract="0.32066729"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.27014"
                           xFract="0.93617399"
                           y3="4.44132"
                           yFract="0.57190759"
                           z3="8.40028"
                           zFract="0.32330406"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04745"
                           xFract="0.00611012"
                           y3="0.07096"
                           yFract="0.0091375"
                           z3="8.48374"
                           zFract="0.32651621"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06553"
                           xFract="0.26597775"
                           y3="1.74393"
                           yFract="0.2245654"
                           z3="11.04966"
                           zFract="0.42527153"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04417"
                           xFract="0.26322723"
                           y3="5.75632"
                           yFract="0.74123979"
                           z3="11.13743"
                           zFract="0.42864956"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83987"
                           xFract="0.49445904"
                           y3="3.87054"
                           yFract="0.49840841"
                           z3="11.01339"
                           zFract="0.42387559"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15467"
                           xFract="0.01991681"
                           y3="3.92809"
                           yFract="0.5058191"
                           z3="11.25838"
                           zFract="0.4333046"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97109"
                           xFract="0.25381673"
                           y3="3.85899"
                           yFract="0.49692112"
                           z3="11.40007"
                           zFract="0.43875786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97275"
                           xFract="0.25403049"
                           y3="3.9275"
                           yFract="0.50574313"
                           z3="6.78262"
                           zFract="0.2610447"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88769"
                           xFract="0.24307734"
                           y3="7.74853"
                           yFract="0.99777615"
                           z3="6.94609"
                           zFract="0.26733622"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66826"
                           xFract="0.72990033"
                           y3="3.95071"
                           yFract="0.50873188"
                           z3="6.83423"
                           zFract="0.26303103"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79104"
                           xFract="0.74571068"
                           y3="0.02253"
                           yFract="0.00290118"
                           z3="7.18598"
                           zFract="0.27656893"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68678"
                           xFract="0.47474568"
                           y3="2.14738"
                           yFract="0.27651755"
                           z3="9.63541"
                           zFract="0.37084087"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73007"
                           xFract="0.48032012"
                           y3="5.87764"
                           yFract="0.75686214"
                           z3="9.82925"
                           zFract="0.37830125"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72625"
                           xFract="0.99490716"
                           y3="2.16755"
                           yFract="0.27911484"
                           z3="9.67032"
                           zFract="0.37218446"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08062"
                           xFract="0.01038142"
                           y3="5.91774"
                           yFract="0.76202581"
                           z3="9.96669"
                           zFract="0.38359094"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84525"
                           xFract="0.23761235"
                           y3="1.96546"
                           yFract="0.25309176"
                           z3="5.34619"
                           zFract="0.20576039"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84188"
                           xFract="0.2371784"
                           y3="5.80183"
                           yFract="0.74710011"
                           z3="5.74004"
                           zFract="0.22091861"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78549"
                           xFract="0.74499601"
                           y3="1.89212"
                           yFract="0.24364779"
                           z3="5.60245"
                           zFract="0.21562315"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87285"
                           xFract="0.75624533"
                           y3="5.8979"
                           yFract="0.75947101"
                           z3="5.84711"
                           zFract="0.22503945"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78224"
                           xFract="0.48703804"
                           y3="3.95129"
                           yFract="0.50880656"
                           z3="5.47057"
                           zFract="0.21054744"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69181"
                           xFract="0.47539339"
                           y3="7.64424"
                           yFract="0.98434675"
                           z3="5.35669"
                           zFract="0.20616451"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52967"
                           xFract="0.9695936"
                           y3="3.9554"
                           yFract="0.50933581"
                           z3="5.61295"
                           zFract="0.21602726"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07193"
                           xFract="0.00926241"
                           y3="7.75394"
                           yFract="0.99847279"
                           z3="5.48011"
                           zFract="0.21091461"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.80838"
                           xFract="0.23286461"
                           y3="2.24008"
                           yFract="0.28845451"
                           z3="8.17371"
                           zFract="0.31458399"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92129"
                           xFract="0.247404"
                           y3="5.93319"
                           yFract="0.7640153"
                           z3="8.45222"
                           zFract="0.32530309"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6800"
                           xFract="0.73141209"
                           y3="2.05086"
                           yFract="0.2640887"
                           z3="8.53395"
                           zFract="0.32844865"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7475"
                           xFract="0.74010405"
                           y3="6.60422"
                           yFract="0.85042365"
                           z3="10.32083"
                           zFract="0.39722083"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9428"
                           xFract="0.50771331"
                           y3="4.27243"
                           yFract="0.55015967"
                           z3="8.25068"
                           zFract="0.31754636"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79125"
                           xFract="0.48819825"
                           y3="7.74945"
                           yFract="0.99789461"
                           z3="8.33007"
                           zFract="0.32060186"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.2760"
                           xFract="0.93692858"
                           y3="4.43748"
                           yFract="0.57141312"
                           z3="8.39681"
                           zFract="0.32317051"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0554"
                           xFract="0.00713384"
                           y3="0.06726"
                           yFract="0.00866105"
                           z3="8.48723"
                           zFract="0.32665053"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06558"
                           xFract="0.26598419"
                           y3="1.74299"
                           yFract="0.22444436"
                           z3="11.04907"
                           zFract="0.42524882"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04701"
                           xFract="0.26359293"
                           y3="5.75757"
                           yFract="0.74140076"
                           z3="11.13875"
                           zFract="0.42870036"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83277"
                           xFract="0.49354477"
                           y3="3.86624"
                           yFract="0.4978547"
                           z3="11.00463"
                           zFract="0.42353844"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15117"
                           xFract="0.01946612"
                           y3="3.9310"
                           yFract="0.50619382"
                           z3="11.26383"
                           zFract="0.43351435"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97407"
                           xFract="0.25420047"
                           y3="3.85908"
                           yFract="0.4969327"
                           z3="11.40511"
                           zFract="0.43895184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97182"
                           xFract="0.25391074"
                           y3="3.92916"
                           yFract="0.50595689"
                           z3="6.78274"
                           zFract="0.26104932"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88968"
                           xFract="0.24333359"
                           y3="7.74703"
                           yFract="0.99758299"
                           z3="6.94269"
                           zFract="0.26720536"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66828"
                           xFract="0.72990291"
                           y3="3.95452"
                           yFract="0.50922249"
                           z3="6.83158"
                           zFract="0.26292904"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78877"
                           xFract="0.74541837"
                           y3="0.02508"
                           yFract="0.00322954"
                           z3="7.1910"
                           zFract="0.27676214"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6871"
                           xFract="0.47478689"
                           y3="2.14756"
                           yFract="0.27654073"
                           z3="9.63643"
                           zFract="0.37088013"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73042"
                           xFract="0.48036519"
                           y3="5.8804"
                           yFract="0.75721754"
                           z3="9.82795"
                           zFract="0.37825121"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72597"
                           xFract="0.9948711"
                           y3="2.16443"
                           yFract="0.27871308"
                           z3="9.66992"
                           zFract="0.37216907"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0806"
                           xFract="0.01037884"
                           y3="5.91687"
                           yFract="0.76191378"
                           z3="9.96768"
                           zFract="0.38362904"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84978"
                           xFract="0.23819568"
                           y3="1.97656"
                           yFract="0.25452111"
                           z3="5.3544"
                           zFract="0.20607637"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8383"
                           xFract="0.2367174"
                           y3="5.80466"
                           yFract="0.74746452"
                           z3="5.73471"
                           zFract="0.22071348"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78478"
                           xFract="0.74490458"
                           y3="1.89807"
                           yFract="0.24441397"
                           z3="5.60505"
                           zFract="0.21572321"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86694"
                           xFract="0.7554843"
                           y3="5.89498"
                           yFract="0.75909501"
                           z3="5.84381"
                           zFract="0.22491244"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79047"
                           xFract="0.48809781"
                           y3="3.94898"
                           yFract="0.5085091"
                           z3="5.4680"
                           zFract="0.21044853"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69637"
                           xFract="0.47598058"
                           y3="7.64715"
                           yFract="0.98472147"
                           z3="5.35986"
                           zFract="0.20628651"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52728"
                           xFract="0.96928584"
                           y3="3.95337"
                           yFract="0.5090744"
                           z3="5.60924"
                           zFract="0.21588448"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06904"
                           xFract="0.00889026"
                           y3="7.75721"
                           yFract="0.99889387"
                           z3="5.4791"
                           zFract="0.21087574"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.81621"
                           xFract="0.23387288"
                           y3="2.24523"
                           yFract="0.28911767"
                           z3="8.16899"
                           zFract="0.31440233"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92325"
                           xFract="0.24765639"
                           y3="5.9318"
                           yFract="0.76383631"
                           z3="8.44432"
                           zFract="0.32499904"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68524"
                           xFract="0.73208684"
                           y3="2.05035"
                           yFract="0.26402302"
                           z3="8.5340"
                           zFract="0.32845058"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74584"
                           xFract="0.73989029"
                           y3="6.60307"
                           yFract="0.85027557"
                           z3="10.32194"
                           zFract="0.39726355"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94339"
                           xFract="0.50778928"
                           y3="4.27701"
                           yFract="0.55074944"
                           z3="8.25101"
                           zFract="0.31755906"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79556"
                           xFract="0.48875325"
                           y3="7.76043"
                           yFract="0.99930851"
                           z3="8.32865"
                           zFract="0.32054721"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.28194"
                           xFract="0.93769348"
                           y3="4.43342"
                           yFract="0.57089031"
                           z3="8.39341"
                           zFract="0.32303965"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06335"
                           xFract="0.00815756"
                           y3="0.06347"
                           yFract="0.00817302"
                           z3="8.49067"
                           zFract="0.32678292"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06572"
                           xFract="0.26600221"
                           y3="1.7423"
                           yFract="0.22435551"
                           z3="11.04782"
                           zFract="0.42520071"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04939"
                           xFract="0.26389941"
                           y3="5.75953"
                           yFract="0.74165315"
                           z3="11.14027"
                           zFract="0.42875886"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82606"
                           xFract="0.49268073"
                           y3="3.86162"
                           yFract="0.49725978"
                           z3="10.99564"
                           zFract="0.42319244"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14713"
                           xFract="0.01894589"
                           y3="3.93403"
                           yFract="0.506584"
                           z3="11.26876"
                           zFract="0.43370409"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97712"
                           xFract="0.25459322"
                           y3="3.85904"
                           yFract="0.49692755"
                           z3="11.41017"
                           zFract="0.43914658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s10s14;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97078"
                           xFract="0.25377682"
                           y3="3.93088"
                           yFract="0.50617837"
                           z3="6.78293"
                           zFract="0.26105663"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89165"
                           xFract="0.24358727"
                           y3="7.74552"
                           yFract="0.99738855"
                           z3="6.93929"
                           zFract="0.2670745"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66839"
                           xFract="0.72991707"
                           y3="3.95822"
                           yFract="0.50969894"
                           z3="6.82899"
                           zFract="0.26282936"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78654"
                           xFract="0.74513122"
                           y3="0.02771"
                           yFract="0.00356821"
                           z3="7.19596"
                           zFract="0.27695304"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6874"
                           xFract="0.47482552"
                           y3="2.14774"
                           yFract="0.27656391"
                           z3="9.63749"
                           zFract="0.37092092"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73081"
                           xFract="0.48041541"
                           y3="5.88316"
                           yFract="0.75757295"
                           z3="9.82669"
                           zFract="0.37820272"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72571"
                           xFract="0.99483762"
                           y3="2.16136"
                           yFract="0.27831775"
                           z3="9.66958"
                           zFract="0.37215598"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08059"
                           xFract="0.01037755"
                           y3="5.91593"
                           yFract="0.76179273"
                           z3="9.96868"
                           zFract="0.38366753"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85466"
                           xFract="0.23882407"
                           y3="1.98799"
                           yFract="0.25599294"
                           z3="5.36321"
                           zFract="0.20641545"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83473"
                           xFract="0.23625769"
                           y3="5.80736"
                           yFract="0.7478122"
                           z3="5.72848"
                           zFract="0.2204737"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78369"
                           xFract="0.74476422"
                           y3="1.90417"
                           yFract="0.24519946"
                           z3="5.60743"
                           zFract="0.21581481"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86056"
                           xFract="0.75466275"
                           y3="5.89186"
                           yFract="0.75869324"
                           z3="5.83976"
                           zFract="0.22475657"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79883"
                           xFract="0.48917433"
                           y3="3.94631"
                           yFract="0.50816529"
                           z3="5.46518"
                           zFract="0.21034"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70097"
                           xFract="0.47657292"
                           y3="7.65039"
                           yFract="0.98513869"
                           z3="5.36334"
                           zFract="0.20642045"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52591"
                           xFract="0.96910943"
                           y3="3.9510"
                           yFract="0.50876922"
                           z3="5.60478"
                           zFract="0.21571282"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06615"
                           xFract="0.00851812"
                           y3="7.76042"
                           yFract="0.99930722"
                           z3="5.47804"
                           zFract="0.21083494"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8243"
                           xFract="0.23491463"
                           y3="2.25018"
                           yFract="0.28975508"
                           z3="8.16443"
                           zFract="0.31422683"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92484"
                           xFract="0.24786113"
                           y3="5.9302"
                           yFract="0.76363028"
                           z3="8.43617"
                           zFract="0.32468537"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69023"
                           xFract="0.7327294"
                           y3="2.0500"
                           yFract="0.26397795"
                           z3="8.53418"
                           zFract="0.32845751"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74444"
                           xFract="0.73971001"
                           y3="6.60193"
                           yFract="0.85012877"
                           z3="10.32275"
                           zFract="0.39729473"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94387"
                           xFract="0.50785109"
                           y3="4.28104"
                           yFract="0.55126838"
                           z3="8.25107"
                           zFract="0.31756137"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79945"
                           xFract="0.48925417"
                           y3="0.00602"
                           yFract="0.00077519"
                           z3="8.32753"
                           zFract="0.32050411"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.28797"
                           xFract="0.93846996"
                           y3="4.42916"
                           yFract="0.57034175"
                           z3="8.39012"
                           zFract="0.32291303"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07128"
                           xFract="0.00917871"
                           y3="0.0596"
                           yFract="0.00767468"
                           z3="8.49407"
                           zFract="0.32691378"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06592"
                           xFract="0.26602797"
                           y3="1.74185"
                           yFract="0.22429756"
                           z3="11.04591"
                           zFract="0.4251272"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05131"
                           xFract="0.26414664"
                           y3="5.7622"
                           yFract="0.74199696"
                           z3="11.14198"
                           zFract="0.42882467"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8198"
                           xFract="0.49187463"
                           y3="3.85672"
                           yFract="0.49662881"
                           z3="10.98644"
                           zFract="0.42283836"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14262"
                           xFract="0.01836514"
                           y3="3.93719"
                           yFract="0.50699091"
                           z3="11.27315"
                           zFract="0.43387305"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98021"
                           xFract="0.25499111"
                           y3="3.85888"
                           yFract="0.49690695"
                           z3="11.41526"
                           zFract="0.43934248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96964"
                           xFract="0.25363002"
                           y3="3.93266"
                           yFract="0.50640758"
                           z3="6.7832"
                           zFract="0.26106702"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89359"
                           xFract="0.24383708"
                           y3="7.74401"
                           yFract="0.99719411"
                           z3="6.9359"
                           zFract="0.26694403"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66861"
                           xFract="0.7299454"
                           y3="3.96183"
                           yFract="0.5101638"
                           z3="6.82646"
                           zFract="0.26273198"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78435"
                           xFract="0.74484921"
                           y3="0.03041"
                           yFract="0.00391589"
                           z3="7.20084"
                           zFract="0.27714086"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68767"
                           xFract="0.47486028"
                           y3="2.14794"
                           yFract="0.27658966"
                           z3="9.63859"
                           zFract="0.37096326"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73122"
                           xFract="0.48046821"
                           y3="5.8859"
                           yFract="0.75792578"
                           z3="9.82547"
                           zFract="0.37815577"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7255"
                           xFract="0.99481058"
                           y3="2.15835"
                           yFract="0.27793016"
                           z3="9.66931"
                           zFract="0.37214559"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08058"
                           xFract="0.01037627"
                           y3="5.91492"
                           yFract="0.76166267"
                           z3="9.9697"
                           zFract="0.38370679"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8599"
                           xFract="0.23949883"
                           y3="1.99974"
                           yFract="0.25750599"
                           z3="5.3726"
                           zFract="0.20677684"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83118"
                           xFract="0.23580056"
                           y3="5.80992"
                           yFract="0.74814185"
                           z3="5.72133"
                           zFract="0.22019852"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78222"
                           xFract="0.74457493"
                           y3="1.9104"
                           yFract="0.2460017"
                           z3="5.60959"
                           zFract="0.21589795"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85373"
                           xFract="0.75378325"
                           y3="5.88861"
                           yFract="0.75827474"
                           z3="5.83498"
                           zFract="0.2245726"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8073"
                           xFract="0.49026501"
                           y3="3.94332"
                           yFract="0.50778027"
                           z3="5.4621"
                           zFract="0.21022146"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70559"
                           xFract="0.47716784"
                           y3="7.65397"
                           yFract="0.98559968"
                           z3="5.36715"
                           zFract="0.20656709"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52559"
                           xFract="0.96906822"
                           y3="3.94831"
                           yFract="0.50842283"
                           z3="5.59956"
                           zFract="0.21551192"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06327"
                           xFract="0.00814726"
                           y3="7.7636"
                           yFract="0.99971671"
                           z3="5.47695"
                           zFract="0.21079299"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.83264"
                           xFract="0.23598857"
                           y3="2.25492"
                           yFract="0.29036545"
                           z3="8.16008"
                           zFract="0.31405941"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92608"
                           xFract="0.24802081"
                           y3="5.92838"
                           yFract="0.76339592"
                           z3="8.42781"
                           zFract="0.32436361"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69497"
                           xFract="0.73333977"
                           y3="2.04979"
                           yFract="0.26395091"
                           z3="8.53452"
                           zFract="0.32847059"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74329"
                           xFract="0.73956193"
                           y3="6.60083"
                           yFract="0.84998712"
                           z3="10.32325"
                           zFract="0.39731397"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94426"
                           xFract="0.50790131"
                           y3="4.28456"
                           yFract="0.55172165"
                           z3="8.25086"
                           zFract="0.31755329"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80289"
                           xFract="0.48969713"
                           y3="0.01782"
                           yFract="0.00229468"
                           z3="8.32673"
                           zFract="0.32047332"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.29411"
                           xFract="0.9392606"
                           y3="4.4247"
                           yFract="0.56976744"
                           z3="8.38696"
                           zFract="0.32279141"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07919"
                           xFract="0.01019728"
                           y3="0.05566"
                           yFract="0.00716732"
                           z3="8.49742"
                           zFract="0.32704271"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06618"
                           xFract="0.26606145"
                           y3="1.74162"
                           yFract="0.22426794"
                           z3="11.04336"
                           zFract="0.42502906"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05278"
                           xFract="0.26433593"
                           y3="5.76556"
                           yFract="0.74242963"
                           z3="11.14386"
                           zFract="0.42889703"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81402"
                           xFract="0.49113034"
                           y3="3.8516"
                           yFract="0.49596951"
                           z3="10.97703"
                           zFract="0.4224762"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13769"
                           xFract="0.0177303"
                           y3="3.94046"
                           yFract="0.50741199"
                           z3="11.2770"
                           zFract="0.43402123"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98333"
                           xFract="0.25539288"
                           y3="3.85861"
                           yFract="0.49687218"
                           z3="11.42038"
                           zFract="0.43953954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O1OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;s10;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96839"
                           xFract="0.25346906"
                           y3="3.93451"
                           yFract="0.50664581"
                           z3="6.78353"
                           zFract="0.26107972"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8955"
                           xFract="0.24408303"
                           y3="7.7425"
                           yFract="0.99699967"
                           z3="6.9325"
                           zFract="0.26681317"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66892"
                           xFract="0.72998532"
                           y3="3.96534"
                           yFract="0.51061578"
                           z3="6.82398"
                           zFract="0.26263653"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78222"
                           xFract="0.74457493"
                           y3="0.0332"
                           yFract="0.00427516"
                           z3="7.20566"
                           zFract="0.27732636"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68791"
                           xFract="0.47489119"
                           y3="2.14814"
                           yFract="0.27661542"
                           z3="9.63972"
                           zFract="0.37100675"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73165"
                           xFract="0.48052358"
                           y3="5.88865"
                           yFract="0.75827989"
                           z3="9.82428"
                           zFract="0.37810997"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72532"
                           xFract="0.9947874"
                           y3="2.15538"
                           yFract="0.27754771"
                           z3="9.66909"
                           zFract="0.37213712"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08057"
                           xFract="0.01037498"
                           y3="5.91384"
                           yFract="0.7615236"
                           z3="9.97074"
                           zFract="0.38374682"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86542"
                           xFract="0.24020964"
                           y3="2.01174"
                           yFract="0.25905122"
                           z3="5.38252"
                           zFract="0.20715864"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8277"
                           xFract="0.23535244"
                           y3="5.81232"
                           yFract="0.7484509"
                           z3="5.71328"
                           zFract="0.21988869"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78038"
                           xFract="0.74433799"
                           y3="1.91675"
                           yFract="0.24681939"
                           z3="5.61154"
                           zFract="0.215973"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84647"
                           xFract="0.75284839"
                           y3="5.88527"
                           yFract="0.75784465"
                           z3="5.82946"
                           zFract="0.22436015"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81582"
                           xFract="0.49136213"
                           y3="3.94007"
                           yFract="0.50736177"
                           z3="5.45879"
                           zFract="0.21009406"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71021"
                           xFract="0.47776275"
                           y3="7.65786"
                           yFract="0.98610059"
                           z3="5.37126"
                           zFract="0.20672527"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52633"
                           xFract="0.96916351"
                           y3="3.94533"
                           yFract="0.50803909"
                           z3="5.59361"
                           zFract="0.21528292"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06042"
                           xFract="0.00778027"
                           y3="0.00094"
                           yFract="0.00012104"
                           z3="5.47582"
                           zFract="0.2107495"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8412"
                           xFract="0.23709083"
                           y3="2.25943"
                           yFract="0.2909462"
                           z3="8.15598"
                           zFract="0.31390161"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92699"
                           xFract="0.24813799"
                           y3="5.92635"
                           yFract="0.76313451"
                           z3="8.41925"
                           zFract="0.32403416"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69944"
                           xFract="0.73391537"
                           y3="2.04973"
                           yFract="0.26394319"
                           z3="8.5350"
                           zFract="0.32848907"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74239"
                           xFract="0.73944603"
                           y3="6.59976"
                           yFract="0.84984934"
                           z3="10.32343"
                           zFract="0.3973209"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94456"
                           xFract="0.50793994"
                           y3="4.28756"
                           yFract="0.55210796"
                           z3="8.25038"
                           zFract="0.31753481"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80584"
                           xFract="0.490077"
                           y3="0.02997"
                           yFract="0.00385923"
                           z3="8.32629"
                           zFract="0.32045638"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.30041"
                           xFract="0.94007185"
                           y3="4.42006"
                           yFract="0.56916995"
                           z3="8.38396"
                           zFract="0.32267594"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08707"
                           xFract="0.01121198"
                           y3="0.05165"
                           yFract="0.00665096"
                           z3="8.50075"
                           zFract="0.32717088"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06647"
                           xFract="0.26609879"
                           y3="1.74163"
                           yFract="0.22426923"
                           z3="11.04017"
                           zFract="0.42490628"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0538"
                           xFract="0.26446728"
                           y3="5.76961"
                           yFract="0.74295114"
                           z3="11.1459"
                           zFract="0.42897555"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80876"
                           xFract="0.49045301"
                           y3="3.84629"
                           yFract="0.49528574"
                           z3="10.96748"
                           zFract="0.42210864"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13241"
                           xFract="0.0170504"
                           y3="3.94383"
                           yFract="0.50784594"
                           z3="11.2803"
                           zFract="0.43414824"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98645"
                           xFract="0.25579464"
                           y3="3.85822"
                           yFract="0.49682196"
                           z3="11.42552"
                           zFract="0.43973736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96704"
                           xFract="0.25329522"
                           y3="3.93642"
                           yFract="0.50689176"
                           z3="6.78393"
                           zFract="0.26109512"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89739"
                           xFract="0.24432641"
                           y3="7.74099"
                           yFract="0.99680522"
                           z3="6.9291"
                           zFract="0.26668232"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66933"
                           xFract="0.73003812"
                           y3="3.96876"
                           yFract="0.51105617"
                           z3="6.82155"
                           zFract="0.26254301"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78013"
                           xFract="0.7443058"
                           y3="0.03607"
                           yFract="0.00464472"
                           z3="7.2104"
                           zFract="0.27750879"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68814"
                           xFract="0.47492081"
                           y3="2.14835"
                           yFract="0.27664246"
                           z3="9.64087"
                           zFract="0.37105101"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73211"
                           xFract="0.48058281"
                           y3="5.89139"
                           yFract="0.75863272"
                           z3="9.82312"
                           zFract="0.37806532"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72518"
                           xFract="0.99476937"
                           y3="2.15246"
                           yFract="0.2771717"
                           z3="9.66893"
                           zFract="0.37213096"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08056"
                           xFract="0.01037369"
                           y3="5.91268"
                           yFract="0.76137423"
                           z3="9.9718"
                           zFract="0.38378761"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87122"
                           xFract="0.2409565"
                           y3="2.02395"
                           yFract="0.2606235"
                           z3="5.39295"
                           zFract="0.20756006"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82429"
                           xFract="0.23491334"
                           y3="5.81458"
                           yFract="0.74874192"
                           z3="5.7043"
                           zFract="0.21954308"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77819"
                           xFract="0.74405599"
                           y3="1.92318"
                           yFract="0.24764738"
                           z3="5.61326"
                           zFract="0.2160392"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83879"
                           xFract="0.75185943"
                           y3="5.88191"
                           yFract="0.75741199"
                           z3="5.82322"
                           zFract="0.22411999"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82436"
                           xFract="0.49246182"
                           y3="3.9366"
                           yFract="0.50691493"
                           z3="5.45526"
                           zFract="0.2099582"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71482"
                           xFract="0.47835638"
                           y3="7.66206"
                           yFract="0.98664143"
                           z3="5.37571"
                           zFract="0.20689654"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52809"
                           xFract="0.96939015"
                           y3="3.94207"
                           yFract="0.50761931"
                           z3="5.58692"
                           zFract="0.21502544"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05759"
                           xFract="0.00741585"
                           y3="0.00405"
                           yFract="0.00052152"
                           z3="5.47469"
                           zFract="0.21070601"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.84995"
                           xFract="0.23821757"
                           y3="2.26366"
                           yFract="0.2914909"
                           z3="8.15217"
                           zFract="0.31375497"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92758"
                           xFract="0.24821396"
                           y3="5.92411"
                           yFract="0.76284607"
                           z3="8.41052"
                           zFract="0.32369817"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70367"
                           xFract="0.73446007"
                           y3="2.04982"
                           yFract="0.26395478"
                           z3="8.53565"
                           zFract="0.32851408"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74173"
                           xFract="0.73936104"
                           y3="6.59872"
                           yFract="0.84971542"
                           z3="10.3233"
                           zFract="0.3973159"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94479"
                           xFract="0.50796956"
                           y3="4.29006"
                           yFract="0.55242988"
                           z3="8.24964"
                           zFract="0.31750633"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80829"
                           xFract="0.49039249"
                           y3="0.04243"
                           yFract="0.0054637"
                           z3="8.32623"
                           zFract="0.32045407"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.30688"
                           xFract="0.94090499"
                           y3="4.41526"
                           yFract="0.56855186"
                           z3="8.38114"
                           zFract="0.32256741"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09489"
                           xFract="0.01221896"
                           y3="0.04759"
                           yFract="0.00612815"
                           z3="8.50405"
                           zFract="0.32729788"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06678"
                           xFract="0.26613871"
                           y3="1.74185"
                           yFract="0.22429756"
                           z3="11.03638"
                           zFract="0.42476042"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05438"
                           xFract="0.26454197"
                           y3="5.77431"
                           yFract="0.74355636"
                           z3="11.14808"
                           zFract="0.42905945"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80406"
                           xFract="0.48984779"
                           y3="3.84089"
                           yFract="0.49459038"
                           z3="10.95784"
                           zFract="0.42173762"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12681"
                           xFract="0.01632929"
                           y3="3.94731"
                           yFract="0.50829406"
                           z3="11.28307"
                           zFract="0.43425485"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98955"
                           xFract="0.25619382"
                           y3="3.85773"
                           yFract="0.49675887"
                           z3="11.4307"
                           zFract="0.43993673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9656"
                           xFract="0.25310979"
                           y3="3.93841"
                           yFract="0.50714801"
                           z3="6.7844"
                           zFract="0.26111321"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89926"
                           xFract="0.2445672"
                           y3="7.73948"
                           yFract="0.99661078"
                           z3="6.92569"
                           zFract="0.26655108"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.66985"
                           xFract="0.73010508"
                           y3="3.97208"
                           yFract="0.51148368"
                           z3="6.81918"
                           zFract="0.26245179"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77809"
                           xFract="0.74404311"
                           y3="0.03902"
                           yFract="0.0050246"
                           z3="7.21508"
                           zFract="0.27768891"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68834"
                           xFract="0.47494656"
                           y3="2.14855"
                           yFract="0.27666821"
                           z3="9.64204"
                           zFract="0.37109604"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73258"
                           xFract="0.48064333"
                           y3="5.89413"
                           yFract="0.75898555"
                           z3="9.82198"
                           zFract="0.37802145"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72509"
                           xFract="0.99475778"
                           y3="2.1496"
                           yFract="0.27680342"
                           z3="9.66883"
                           zFract="0.37212712"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08057"
                           xFract="0.01037498"
                           y3="5.91143"
                           yFract="0.76121327"
                           z3="9.97287"
                           zFract="0.38382879"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87725"
                           xFract="0.24173298"
                           y3="2.03634"
                           yFract="0.26221896"
                           z3="5.40383"
                           zFract="0.2079788"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82098"
                           xFract="0.23448711"
                           y3="5.81668"
                           yFract="0.74901234"
                           z3="5.69443"
                           zFract="0.21916321"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77564"
                           xFract="0.74372763"
                           y3="1.92967"
                           yFract="0.24848309"
                           z3="5.61476"
                           zFract="0.21609693"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83072"
                           xFract="0.75082026"
                           y3="5.87858"
                           yFract="0.75698318"
                           z3="5.81623"
                           zFract="0.22385096"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83285"
                           xFract="0.49355507"
                           y3="3.93293"
                           yFract="0.50644235"
                           z3="5.45154"
                           zFract="0.20981503"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7194"
                           xFract="0.47894615"
                           y3="7.66655"
                           yFract="0.9872196"
                           z3="5.38048"
                           zFract="0.20708012"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53088"
                           xFract="0.96974941"
                           y3="3.93856"
                           yFract="0.50716732"
                           z3="5.5795"
                           zFract="0.21473986"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0548"
                           xFract="0.00705658"
                           y3="0.00716"
                           yFract="0.00092199"
                           z3="5.47356"
                           zFract="0.21066252"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.85887"
                           xFract="0.2393662"
                           y3="2.26759"
                           yFract="0.29199696"
                           z3="8.1487"
                           zFract="0.31362142"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92789"
                           xFract="0.24825388"
                           y3="5.92168"
                           yFract="0.76253316"
                           z3="8.40166"
                           zFract="0.32335717"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70764"
                           xFract="0.73497128"
                           y3="2.05005"
                           yFract="0.26398439"
                           z3="8.53648"
                           zFract="0.32854603"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74132"
                           xFract="0.73930825"
                           y3="6.59771"
                           yFract="0.84958536"
                           z3="10.32284"
                           zFract="0.39729819"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94496"
                           xFract="0.50799145"
                           y3="4.2921"
                           yFract="0.55269258"
                           z3="8.24865"
                           zFract="0.31746823"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.8102"
                           xFract="0.49063844"
                           y3="0.05515"
                           yFract="0.00710165"
                           z3="8.32657"
                           zFract="0.32046716"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.31353"
                           xFract="0.94176131"
                           y3="4.4103"
                           yFract="0.56791316"
                           z3="8.3785"
                           zFract="0.3224658"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10262"
                           xFract="0.01321435"
                           y3="0.0435"
                           yFract="0.00560148"
                           z3="8.50731"
                           zFract="0.32742335"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06709"
                           xFract="0.26617863"
                           y3="1.7423"
                           yFract="0.22435551"
                           z3="11.03201"
                           zFract="0.42459223"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05454"
                           xFract="0.26456257"
                           y3="5.77964"
                           yFract="0.74424271"
                           z3="11.15038"
                           zFract="0.42914797"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79996"
                           xFract="0.48931984"
                           y3="3.83545"
                           yFract="0.49388988"
                           z3="10.94817"
                           zFract="0.42136545"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12095"
                           xFract="0.0155747"
                           y3="3.95091"
                           yFract="0.50875763"
                           z3="11.2853"
                           zFract="0.43434067"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99261"
                           xFract="0.25658786"
                           y3="3.85714"
                           yFract="0.49668289"
                           z3="11.43592"
                           zFract="0.44013763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96405"
                           xFract="0.2529102"
                           y3="3.94047"
                           yFract="0.50741327"
                           z3="6.78492"
                           zFract="0.26113322"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90111"
                           xFract="0.24480543"
                           y3="7.73797"
                           yFract="0.99641634"
                           z3="6.92228"
                           zFract="0.26641983"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67047"
                           xFract="0.73018491"
                           y3="3.97529"
                           yFract="0.51189704"
                           z3="6.81686"
                           zFract="0.2623625"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77611"
                           xFract="0.74378815"
                           y3="0.04206"
                           yFract="0.00541606"
                           z3="7.21969"
                           zFract="0.27786634"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68852"
                           xFract="0.47496974"
                           y3="2.14875"
                           yFract="0.27669397"
                           z3="9.64322"
                           zFract="0.37114146"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73307"
                           xFract="0.48070643"
                           y3="5.89686"
                           yFract="0.75933709"
                           z3="9.82087"
                           zFract="0.37797872"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72505"
                           xFract="0.99475263"
                           y3="2.14679"
                           yFract="0.27644158"
                           z3="9.66879"
                           zFract="0.37212558"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08058"
                           xFract="0.01037627"
                           y3="5.9101"
                           yFract="0.761042"
                           z3="9.97396"
                           zFract="0.38387074"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88345"
                           xFract="0.24253136"
                           y3="2.04885"
                           yFract="0.26382987"
                           z3="5.41511"
                           zFract="0.20841294"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81778"
                           xFract="0.23407505"
                           y3="5.81862"
                           yFract="0.74926215"
                           z3="5.68368"
                           zFract="0.21874947"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77277"
                           xFract="0.74335806"
                           y3="1.93618"
                           yFract="0.24932138"
                           z3="5.61604"
                           zFract="0.21614619"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82226"
                           xFract="0.74973087"
                           y3="5.8753"
                           yFract="0.75656082"
                           z3="5.80853"
                           zFract="0.22355461"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84124"
                           xFract="0.49463545"
                           y3="3.9291"
                           yFract="0.50594916"
                           z3="5.44763"
                           zFract="0.20966454"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.72393"
                           xFract="0.47952948"
                           y3="7.67133"
                           yFract="0.98783512"
                           z3="5.38558"
                           zFract="0.20727641"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53468"
                           xFract="0.97023874"
                           y3="3.93481"
                           yFract="0.50668444"
                           z3="5.57138"
                           zFract="0.21442735"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05206"
                           xFract="0.00670375"
                           y3="0.01028"
                           yFract="0.00132375"
                           z3="5.47247"
                           zFract="0.21062057"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.86792"
                           xFract="0.24053156"
                           y3="2.27119"
                           yFract="0.29246053"
                           z3="8.14559"
                           zFract="0.31350173"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92795"
                           xFract="0.24826161"
                           y3="5.91906"
                           yFract="0.76219578"
                           z3="8.39268"
                           zFract="0.32301155"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71138"
                           xFract="0.73545288"
                           y3="2.05041"
                           yFract="0.26403075"
                           z3="8.5375"
                           zFract="0.32858528"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74113"
                           xFract="0.73928378"
                           y3="6.59673"
                           yFract="0.84945917"
                           z3="10.32204"
                           zFract="0.3972674"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94509"
                           xFract="0.50800819"
                           y3="4.29367"
                           yFract="0.55289474"
                           z3="8.24742"
                           zFract="0.31742089"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.81153"
                           xFract="0.4908097"
                           y3="0.06808"
                           yFract="0.00876664"
                           z3="8.32732"
                           zFract="0.32049602"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.32039"
                           xFract="0.94264467"
                           y3="4.40522"
                           yFract="0.56725901"
                           z3="8.37605"
                           zFract="0.32237151"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11025"
                           xFract="0.01419686"
                           y3="0.03939"
                           yFract="0.00507224"
                           z3="8.51056"
                           zFract="0.32754844"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06738"
                           xFract="0.26621597"
                           y3="1.74296"
                           yFract="0.2244405"
                           z3="11.02712"
                           zFract="0.42440402"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05431"
                           xFract="0.26453295"
                           y3="5.78556"
                           yFract="0.74500502"
                           z3="11.15279"
                           zFract="0.42924072"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7965"
                           xFract="0.48887429"
                           y3="3.83006"
                           yFract="0.49319581"
                           z3="10.93852"
                           zFract="0.42099405"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11492"
                           xFract="0.01479822"
                           y3="3.95461"
                           yFract="0.50923408"
                           z3="11.28698"
                           zFract="0.43440533"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9956"
                           xFract="0.25697288"
                           y3="3.85645"
                           yFract="0.49659404"
                           z3="11.44117"
                           zFract="0.44033969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96242"
                           xFract="0.2527003"
                           y3="3.94261"
                           yFract="0.50768884"
                           z3="6.7855"
                           zFract="0.26115554"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90294"
                           xFract="0.24504108"
                           y3="7.73647"
                           yFract="0.99622318"
                           z3="6.91885"
                           zFract="0.26628782"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.6712"
                           xFract="0.73027892"
                           y3="3.9784"
                           yFract="0.51229751"
                           z3="6.81459"
                           zFract="0.26227514"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77418"
                           xFract="0.74353962"
                           y3="0.04519"
                           yFract="0.0058191"
                           z3="7.22421"
                           zFract="0.2780403"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68868"
                           xFract="0.47499034"
                           y3="2.14894"
                           yFract="0.27671843"
                           z3="9.64439"
                           zFract="0.37118649"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73357"
                           xFract="0.48077082"
                           y3="5.89959"
                           yFract="0.75968863"
                           z3="9.81977"
                           zFract="0.37793639"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72506"
                           xFract="0.99475392"
                           y3="2.14403"
                           yFract="0.27608617"
                           z3="9.6688"
                           zFract="0.37212596"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0806"
                           xFract="0.01037884"
                           y3="5.90868"
                           yFract="0.76085915"
                           z3="9.97506"
                           zFract="0.38391308"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8898"
                           xFract="0.24334904"
                           y3="2.0614"
                           yFract="0.26544593"
                           z3="5.42669"
                           zFract="0.20885862"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81474"
                           xFract="0.23368359"
                           y3="5.8204"
                           yFract="0.74949136"
                           z3="5.67207"
                           zFract="0.21830263"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7696"
                           xFract="0.74294986"
                           y3="1.94268"
                           yFract="0.25015839"
                           z3="5.61711"
                           zFract="0.21618737"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81342"
                           xFract="0.74859255"
                           y3="5.87213"
                           yFract="0.75615262"
                           z3="5.80011"
                           zFract="0.22323055"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84946"
                           xFract="0.49569394"
                           y3="3.92516"
                           yFract="0.50544181"
                           z3="5.44355"
                           zFract="0.20950752"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7284"
                           xFract="0.48010508"
                           y3="7.67635"
                           yFract="0.98848155"
                           z3="5.39098"
                           zFract="0.20748424"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53944"
                           xFract="0.97085168"
                           y3="3.93084"
                           yFract="0.50617322"
                           z3="5.56259"
                           zFract="0.21408904"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04938"
                           xFract="0.00635865"
                           y3="0.01339"
                           yFract="0.00172423"
                           z3="5.47142"
                           zFract="0.21058016"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87706"
                           xFract="0.24170852"
                           y3="2.27444"
                           yFract="0.29287903"
                           z3="8.1429"
                           zFract="0.3133982"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92778"
                           xFract="0.24823972"
                           y3="5.91629"
                           yFract="0.76183909"
                           z3="8.38364"
                           zFract="0.32266363"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7149"
                           xFract="0.73590615"
                           y3="2.05091"
                           yFract="0.26409514"
                           z3="8.53872"
                           zFract="0.32863224"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74117"
                           xFract="0.73928893"
                           y3="6.59579"
                           yFract="0.84933812"
                           z3="10.3209"
                           zFract="0.39722353"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94519"
                           xFract="0.50802107"
                           y3="4.29482"
                           yFract="0.55304283"
                           z3="8.24595"
                           zFract="0.31736431"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.81227"
                           xFract="0.49090499"
                           y3="0.08114"
                           yFract="0.01044838"
                           z3="8.32851"
                           zFract="0.32054182"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.32746"
                           xFract="0.94355507"
                           y3="4.40004"
                           yFract="0.56659198"
                           z3="8.3738"
                           zFract="0.32228491"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11776"
                           xFract="0.01516392"
                           y3="0.03528"
                           yFract="0.004543"
                           z3="8.51378"
                           zFract="0.32767237"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06763"
                           xFract="0.26624817"
                           y3="1.74384"
                           yFract="0.22455381"
                           z3="11.02174"
                           zFract="0.42419696"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05372"
                           xFract="0.26445698"
                           y3="5.79203"
                           yFract="0.74583816"
                           z3="11.15528"
                           zFract="0.42933656"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79371"
                           xFract="0.48851503"
                           y3="3.82481"
                           yFract="0.49251977"
                           z3="10.92895"
                           zFract="0.42062573"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10875"
                           xFract="0.01400371"
                           y3="3.9584"
                           yFract="0.50972211"
                           z3="11.28812"
                           zFract="0.43444921"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9985"
                           xFract="0.25734631"
                           y3="3.85567"
                           yFract="0.4964936"
                           z3="11.44644"
                           zFract="0.44054252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96069"
                           xFract="0.25247753"
                           y3="3.94482"
                           yFract="0.50797342"
                           z3="6.78614"
                           zFract="0.26118017"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90475"
                           xFract="0.24527415"
                           y3="7.73499"
                           yFract="0.9960326"
                           z3="6.91541"
                           zFract="0.26615543"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67203"
                           xFract="0.73038579"
                           y3="3.9814"
                           yFract="0.51268382"
                           z3="6.81238"
                           zFract="0.26219008"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77231"
                           xFract="0.74329882"
                           y3="0.0484"
                           yFract="0.00623246"
                           z3="7.22864"
                           zFract="0.2782108"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68882"
                           xFract="0.47500837"
                           y3="2.14912"
                           yFract="0.27674161"
                           z3="9.64554"
                           zFract="0.37123075"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73407"
                           xFract="0.4808352"
                           y3="5.90231"
                           yFract="0.76003889"
                           z3="9.8187"
                           zFract="0.37789521"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72513"
                           xFract="0.99476293"
                           y3="2.14133"
                           yFract="0.27573849"
                           z3="9.66886"
                           zFract="0.37212827"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08063"
                           xFract="0.0103827"
                           y3="5.90717"
                           yFract="0.76066471"
                           z3="9.97617"
                           zFract="0.3839558"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89629"
                           xFract="0.24418476"
                           y3="2.07392"
                           yFract="0.26705813"
                           z3="5.43851"
                           zFract="0.20931354"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81188"
                           xFract="0.23331531"
                           y3="5.82203"
                           yFract="0.74970125"
                           z3="5.65962"
                           zFract="0.21782347"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76614"
                           xFract="0.74250431"
                           y3="1.94915"
                           yFract="0.25099153"
                           z3="5.61799"
                           zFract="0.21622124"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80425"
                           xFract="0.74741173"
                           y3="5.86912"
                           yFract="0.75576502"
                           z3="5.79101"
                           zFract="0.22288031"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85744"
                           xFract="0.49672152"
                           y3="3.92114"
                           yFract="0.50492415"
                           z3="5.43934"
                           zFract="0.20934549"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73279"
                           xFract="0.48067038"
                           y3="7.68161"
                           yFract="0.98915888"
                           z3="5.39669"
                           zFract="0.207704"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54514"
                           xFract="0.97158567"
                           y3="3.92667"
                           yFract="0.50563625"
                           z3="5.55316"
                           zFract="0.21372611"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04679"
                           xFract="0.00602514"
                           y3="0.01651"
                           yFract="0.00212599"
                           z3="5.47044"
                           zFract="0.21054244"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88624"
                           xFract="0.24289062"
                           y3="2.2773"
                           yFract="0.29324732"
                           z3="8.14065"
                           zFract="0.3133116"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92743"
                           xFract="0.24819465"
                           y3="5.91337"
                           yFract="0.76146308"
                           z3="8.37457"
                           zFract="0.32231455"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7182"
                           xFract="0.73633109"
                           y3="2.05152"
                           yFract="0.26417368"
                           z3="8.54011"
                           zFract="0.32868574"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74141"
                           xFract="0.73931984"
                           y3="6.59488"
                           yFract="0.84922094"
                           z3="10.31941"
                           zFract="0.39716618"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94528"
                           xFract="0.50803266"
                           y3="4.29557"
                           yFract="0.55313941"
                           z3="8.24427"
                           zFract="0.31729965"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.8124"
                           xFract="0.49092173"
                           y3="0.09429"
                           yFract="0.0121417"
                           z3="8.33015"
                           zFract="0.32060494"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.33473"
                           xFract="0.94449123"
                           y3="4.39478"
                           yFract="0.56591465"
                           z3="8.37173"
                           zFract="0.32220525"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12509"
                           xFract="0.01610781"
                           y3="0.03119"
                           yFract="0.00401633"
                           z3="8.5170"
                           zFract="0.32779629"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06779"
                           xFract="0.26626877"
                           y3="1.74493"
                           yFract="0.22469417"
                           z3="11.01592"
                           zFract="0.42397297"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05278"
                           xFract="0.26433593"
                           y3="5.7990"
                           yFract="0.74673569"
                           z3="11.15783"
                           zFract="0.4294347"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79159"
                           xFract="0.48824204"
                           y3="3.81979"
                           yFract="0.49187334"
                           z3="10.91952"
                           zFract="0.42026279"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10251"
                           xFract="0.01320019"
                           y3="3.96227"
                           yFract="0.51022045"
                           z3="11.2887"
                           zFract="0.43447153"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0013"
                           xFract="0.25770687"
                           y3="3.85481"
                           yFract="0.49638286"
                           z3="11.45174"
                           zFract="0.4407465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95888"
                           xFract="0.25224446"
                           y3="3.9471"
                           yFract="0.50826702"
                           z3="6.78684"
                           zFract="0.26120712"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90654"
                           xFract="0.24550465"
                           y3="7.73353"
                           yFract="0.9958446"
                           z3="6.91196"
                           zFract="0.26602265"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67298"
                           xFract="0.73050813"
                           y3="3.98429"
                           yFract="0.51305596"
                           z3="6.81022"
                           zFract="0.26210695"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7705"
                           xFract="0.74306575"
                           y3="0.05169"
                           yFract="0.00665611"
                           z3="7.23298"
                           zFract="0.27837784"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68895"
                           xFract="0.47502511"
                           y3="2.14927"
                           yFract="0.27676093"
                           z3="9.64668"
                           zFract="0.37127462"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73457"
                           xFract="0.48089959"
                           y3="5.90502"
                           yFract="0.76038785"
                           z3="9.81763"
                           zFract="0.37785403"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72525"
                           xFract="0.99477839"
                           y3="2.1387"
                           yFract="0.27539983"
                           z3="9.66898"
                           zFract="0.37213289"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08068"
                           xFract="0.01038914"
                           y3="5.90557"
                           yFract="0.76045868"
                           z3="9.97729"
                           zFract="0.38399891"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90286"
                           xFract="0.24503078"
                           y3="2.08635"
                           yFract="0.26865873"
                           z3="5.45049"
                           zFract="0.20977462"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80923"
                           xFract="0.23297407"
                           y3="5.8235"
                           yFract="0.74989055"
                           z3="5.64641"
                           zFract="0.21731505"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76242"
                           xFract="0.74202529"
                           y3="1.95556"
                           yFract="0.25181694"
                           z3="5.61869"
                           zFract="0.21624818"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79477"
                           xFract="0.74619099"
                           y3="5.8663"
                           yFract="0.75540189"
                           z3="5.78126"
                           zFract="0.22250506"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86514"
                           xFract="0.49771305"
                           y3="3.91709"
                           yFract="0.50440264"
                           z3="5.43501"
                           zFract="0.20917884"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73709"
                           xFract="0.48122409"
                           y3="7.68707"
                           yFract="0.98986196"
                           z3="5.40271"
                           zFract="0.2079357"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55171"
                           xFract="0.97243169"
                           y3="3.92238"
                           yFract="0.50508383"
                           z3="5.54315"
                           zFract="0.21334085"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04428"
                           xFract="0.00570192"
                           y3="0.01963"
                           yFract="0.00252775"
                           z3="5.46953"
                           zFract="0.21050742"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89543"
                           xFract="0.24407402"
                           y3="2.27974"
                           yFract="0.29356151"
                           z3="8.13888"
                           zFract="0.31324348"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92693"
                           xFract="0.24813026"
                           y3="5.91032"
                           yFract="0.76107033"
                           z3="8.36549"
                           zFract="0.32196508"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72128"
                           xFract="0.7367277"
                           y3="2.05225"
                           yFract="0.26426769"
                           z3="8.54169"
                           zFract="0.32874655"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74184"
                           xFract="0.73937521"
                           y3="6.5940"
                           yFract="0.84910763"
                           z3="10.31759"
                           zFract="0.39709613"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94541"
                           xFract="0.5080494"
                           y3="4.29595"
                           yFract="0.55318834"
                           z3="8.24237"
                           zFract="0.31722653"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.8119"
                           xFract="0.49085735"
                           y3="0.10743"
                           yFract="0.01383373"
                           z3="8.33226"
                           zFract="0.32068615"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.34221"
                           xFract="0.94545443"
                           y3="4.38947"
                           yFract="0.56523088"
                           z3="8.36984"
                           zFract="0.3221325"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13222"
                           xFract="0.01702593"
                           y3="0.02714"
                           yFract="0.00349481"
                           z3="8.52023"
                           zFract="0.32792061"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06784"
                           xFract="0.26627521"
                           y3="1.74624"
                           yFract="0.22486286"
                           z3="11.00971"
                           zFract="0.42373396"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05153"
                           xFract="0.26417497"
                           y3="5.80645"
                           yFract="0.74769502"
                           z3="11.16042"
                           zFract="0.42953438"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79014"
                           xFract="0.48805532"
                           y3="3.81515"
                           yFract="0.49127585"
                           z3="10.91033"
                           zFract="0.41990909"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09625"
                           xFract="0.01239409"
                           y3="3.96622"
                           yFract="0.51072909"
                           z3="11.28875"
                           zFract="0.43447346"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00398"
                           xFract="0.25805197"
                           y3="3.85387"
                           yFract="0.49626181"
                           z3="11.45705"
                           zFract="0.44095087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s10s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95699"
                           xFract="0.25200108"
                           y3="3.94946"
                           yFract="0.50857091"
                           z3="6.78758"
                           zFract="0.2612356"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90831"
                           xFract="0.24573257"
                           y3="7.73208"
                           yFract="0.99565788"
                           z3="6.9085"
                           zFract="0.26588948"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67403"
                           xFract="0.73064333"
                           y3="3.98705"
                           yFract="0.51341137"
                           z3="6.80811"
                           zFract="0.26202574"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76876"
                           xFract="0.74284169"
                           y3="0.05506"
                           yFract="0.00709006"
                           z3="7.23722"
                           zFract="0.27854102"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68907"
                           xFract="0.47504056"
                           y3="2.14941"
                           yFract="0.27677895"
                           z3="9.64778"
                           zFract="0.37131696"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73507"
                           xFract="0.48096397"
                           y3="5.90771"
                           yFract="0.76073425"
                           z3="9.81658"
                           zFract="0.37781361"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72544"
                           xFract="0.99480285"
                           y3="2.13613"
                           yFract="0.27506889"
                           z3="9.66914"
                           zFract="0.37213905"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08074"
                           xFract="0.01039687"
                           y3="5.90387"
                           yFract="0.76023977"
                           z3="9.97841"
                           zFract="0.38404201"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90949"
                           xFract="0.24588452"
                           y3="2.09857"
                           yFract="0.2702323"
                           z3="5.46253"
                           zFract="0.21023801"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80679"
                           xFract="0.23265987"
                           y3="5.82483"
                           yFract="0.75006181"
                           z3="5.63246"
                           zFract="0.21677815"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75846"
                           xFract="0.74151536"
                           y3="1.96187"
                           yFract="0.25262948"
                           z3="5.61924"
                           zFract="0.21626935"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78505"
                           xFract="0.74493935"
                           y3="5.86369"
                           yFract="0.7550658"
                           z3="5.77092"
                           zFract="0.2221071"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87253"
                           xFract="0.49866466"
                           y3="3.91305"
                           yFract="0.50388241"
                           z3="5.43055"
                           zFract="0.20900718"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74127"
                           xFract="0.48176234"
                           y3="7.69271"
                           yFract="0.99058822"
                           z3="5.40903"
                           zFract="0.20817894"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55912"
                           xFract="0.97338587"
                           y3="3.91799"
                           yFract="0.50451853"
                           z3="5.53258"
                           zFract="0.21293404"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04188"
                           xFract="0.00539288"
                           y3="0.02277"
                           yFract="0.00293209"
                           z3="5.46872"
                           zFract="0.21047624"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90457"
                           xFract="0.24525097"
                           y3="2.28174"
                           yFract="0.29381905"
                           z3="8.13762"
                           zFract="0.31319498"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92633"
                           xFract="0.248053"
                           y3="5.90716"
                           yFract="0.76066342"
                           z3="8.35646"
                           zFract="0.32161754"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72416"
                           xFract="0.73709856"
                           y3="2.05308"
                           yFract="0.26437457"
                           z3="8.54344"
                           zFract="0.3288139"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74246"
                           xFract="0.73945505"
                           y3="6.59317"
                           yFract="0.84900075"
                           z3="10.31541"
                           zFract="0.39701223"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94557"
                           xFract="0.50807"
                           y3="4.29599"
                           yFract="0.55319349"
                           z3="8.2403"
                           zFract="0.31714686"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.81078"
                           xFract="0.49071313"
                           y3="0.12048"
                           yFract="0.01551418"
                           z3="8.33485"
                           zFract="0.32078583"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.34988"
                           xFract="0.94644209"
                           y3="4.38411"
                           yFract="0.56454068"
                           z3="8.36814"
                           zFract="0.32206708"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13911"
                           xFract="0.01791316"
                           y3="0.02315"
                           yFract="0.00298102"
                           z3="8.52344"
                           zFract="0.32804415"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06777"
                           xFract="0.26626619"
                           y3="1.74775"
                           yFract="0.2250573"
                           z3="11.00315"
                           zFract="0.42348148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0500"
                           xFract="0.26397795"
                           y3="5.8143"
                           yFract="0.74870586"
                           z3="11.16302"
                           zFract="0.42963445"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78938"
                           xFract="0.48795745"
                           y3="3.81095"
                           yFract="0.49073502"
                           z3="10.90144"
                           zFract="0.41956694"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09002"
                           xFract="0.01159185"
                           y3="3.97025"
                           yFract="0.51124804"
                           z3="11.28826"
                           zFract="0.4344546"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00651"
                           xFract="0.25837776"
                           y3="3.85287"
                           yFract="0.49613304"
                           z3="11.46236"
                           zFract="0.44115523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95502"
                           xFract="0.25174741"
                           y3="3.95189"
                           yFract="0.50888382"
                           z3="6.78838"
                           zFract="0.26126639"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91005"
                           xFract="0.24595663"
                           y3="7.73067"
                           yFract="0.99547632"
                           z3="6.90504"
                           zFract="0.26575631"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67519"
                           xFract="0.73079271"
                           y3="3.98968"
                           yFract="0.51375003"
                           z3="6.80606"
                           zFract="0.26194684"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76708"
                           xFract="0.74262536"
                           y3="0.0585"
                           yFract="0.00753303"
                           z3="7.24134"
                           zFract="0.27869959"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68917"
                           xFract="0.47505344"
                           y3="2.14951"
                           yFract="0.27679183"
                           z3="9.64883"
                           zFract="0.37135737"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73556"
                           xFract="0.48102707"
                           y3="5.91037"
                           yFract="0.76107677"
                           z3="9.81555"
                           zFract="0.37777397"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72568"
                           xFract="0.99483376"
                           y3="2.13364"
                           yFract="0.27474826"
                           z3="9.66935"
                           zFract="0.37214713"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08082"
                           xFract="0.01040717"
                           y3="5.90208"
                           yFract="0.76000927"
                           z3="9.97954"
                           zFract="0.3840855"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91614"
                           xFract="0.24674084"
                           y3="2.11047"
                           yFract="0.27176466"
                           z3="5.47454"
                           zFract="0.21070024"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80458"
                           xFract="0.23237529"
                           y3="5.82603"
                           yFract="0.75021633"
                           z3="5.61784"
                           zFract="0.21621547"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7543"
                           xFract="0.74097968"
                           y3="1.96805"
                           yFract="0.25342527"
                           z3="5.61965"
                           zFract="0.21628513"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77511"
                           xFract="0.74365938"
                           y3="5.86133"
                           yFract="0.7547619"
                           z3="5.76002"
                           zFract="0.22168759"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87956"
                           xFract="0.49956991"
                           y3="3.90904"
                           yFract="0.50336604"
                           z3="5.4260"
                           zFract="0.20883206"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74531"
                           xFract="0.48228257"
                           y3="7.69852"
                           yFract="0.99133637"
                           z3="5.41564"
                           zFract="0.20843334"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56727"
                           xFract="0.97443534"
                           y3="3.91352"
                           yFract="0.50394293"
                           z3="5.52156"
                           zFract="0.21250991"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03959"
                           xFract="0.00509799"
                           y3="0.0259"
                           yFract="0.00333514"
                           z3="5.46802"
                           zFract="0.2104493"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91358"
                           xFract="0.24641119"
                           y3="2.28328"
                           yFract="0.29401736"
                           z3="8.13688"
                           zFract="0.3131665"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92566"
                           xFract="0.24796673"
                           y3="5.90392"
                           yFract="0.76024621"
                           z3="8.34751"
                           zFract="0.32127308"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72687"
                           xFract="0.73744753"
                           y3="2.05401"
                           yFract="0.26449432"
                           z3="8.54534"
                           zFract="0.32888702"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74324"
                           xFract="0.73955549"
                           y3="6.59238"
                           yFract="0.84889902"
                           z3="10.31287"
                           zFract="0.39691447"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94579"
                           xFract="0.50809833"
                           y3="4.29571"
                           yFract="0.55315743"
                           z3="8.23807"
                           zFract="0.31706103"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80902"
                           xFract="0.49048649"
                           y3="0.13338"
                           yFract="0.01717531"
                           z3="8.33794"
                           zFract="0.32090476"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.35773"
                           xFract="0.94745293"
                           y3="4.3787"
                           yFract="0.56384403"
                           z3="8.36661"
                           zFract="0.32200819"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14572"
                           xFract="0.01876433"
                           y3="0.01924"
                           yFract="0.00247753"
                           z3="8.52665"
                           zFract="0.3281677"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06752"
                           xFract="0.266234"
                           y3="1.74945"
                           yFract="0.22527621"
                           z3="10.99632"
                           zFract="0.42321862"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04822"
                           xFract="0.26374874"
                           y3="5.82251"
                           yFract="0.74976306"
                           z3="11.1656"
                           zFract="0.42973374"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7893"
                           xFract="0.48794715"
                           y3="3.80727"
                           yFract="0.49026115"
                           z3="10.89293"
                           zFract="0.41923941"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08389"
                           xFract="0.01080249"
                           y3="3.97436"
                           yFract="0.51177728"
                           z3="11.28726"
                           zFract="0.43441611"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00888"
                           xFract="0.25868294"
                           y3="3.85182"
                           yFract="0.49599784"
                           z3="11.46766"
                           zFract="0.44135922"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95297"
                           xFract="0.25148343"
                           y3="3.95439"
                           yFract="0.50920575"
                           z3="6.78921"
                           zFract="0.26129833"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91177"
                           xFract="0.24617811"
                           y3="7.72928"
                           yFract="0.99529733"
                           z3="6.90158"
                           zFract="0.26562315"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67645"
                           xFract="0.73095496"
                           y3="3.99218"
                           yFract="0.51407196"
                           z3="6.80405"
                           zFract="0.26186948"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76548"
                           xFract="0.74241933"
                           y3="0.06201"
                           yFract="0.00798501"
                           z3="7.24534"
                           zFract="0.27885354"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68927"
                           xFract="0.47506632"
                           y3="2.14958"
                           yFract="0.27680084"
                           z3="9.64982"
                           zFract="0.37139547"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73603"
                           xFract="0.48108759"
                           y3="5.91301"
                           yFract="0.76141672"
                           z3="9.81452"
                           zFract="0.37773433"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7260"
                           xFract="0.99487496"
                           y3="2.13123"
                           yFract="0.27443792"
                           z3="9.66961"
                           zFract="0.37215714"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08091"
                           xFract="0.01041876"
                           y3="5.9002"
                           yFract="0.75976718"
                           z3="9.98066"
                           zFract="0.38412861"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92274"
                           xFract="0.24759072"
                           y3="2.12195"
                           yFract="0.27324294"
                           z3="5.4864"
                           zFract="0.2111567"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80262"
                           xFract="0.2321229"
                           y3="5.82711"
                           yFract="0.7503554"
                           z3="5.60262"
                           zFract="0.21562969"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74998"
                           xFract="0.74042339"
                           y3="1.97405"
                           yFract="0.25419789"
                           z3="5.61994"
                           zFract="0.21629629"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76503"
                           xFract="0.74236138"
                           y3="5.85924"
                           yFract="0.75449278"
                           z3="5.74861"
                           zFract="0.22124845"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88618"
                           xFract="0.50042236"
                           y3="3.90512"
                           yFract="0.50286126"
                           z3="5.42136"
                           zFract="0.20865348"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74919"
                           xFract="0.4827822"
                           y3="7.70445"
                           yFract="0.99209998"
                           z3="5.42252"
                           zFract="0.20869813"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57613"
                           xFract="0.97557624"
                           y3="3.9090"
                           yFract="0.50336089"
                           z3="5.51013"
                           zFract="0.21207"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03742"
                           xFract="0.00481856"
                           y3="0.02903"
                           yFract="0.00373819"
                           z3="5.46746"
                           zFract="0.21042775"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92243"
                           xFract="0.2475508"
                           y3="2.28437"
                           yFract="0.29415772"
                           z3="8.13669"
                           zFract="0.31315919"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92497"
                           xFract="0.24787787"
                           y3="5.9006"
                           yFract="0.75981869"
                           z3="8.3387"
                           zFract="0.32093401"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72941"
                           xFract="0.7377746"
                           y3="2.05501"
                           yFract="0.26462309"
                           z3="8.54738"
                           zFract="0.32896554"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74415"
                           xFract="0.73967267"
                           y3="6.59164"
                           yFract="0.84880373"
                           z3="10.30998"
                           zFract="0.39680325"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9461"
                           xFract="0.50813825"
                           y3="4.29516"
                           yFract="0.55308661"
                           z3="8.2357"
                           zFract="0.31696982"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80666"
                           xFract="0.4901826"
                           y3="0.14602"
                           yFract="0.01880296"
                           z3="8.3415"
                           zFract="0.32104177"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.36575"
                           xFract="0.94848567"
                           y3="4.37327"
                           yFract="0.56314481"
                           z3="8.36524"
                           zFract="0.32195546"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15201"
                           xFract="0.01957429"
                           y3="0.01542"
                           yFract="0.00198563"
                           z3="8.52986"
                           zFract="0.32829124"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06706"
                           xFract="0.26617477"
                           y3="1.75135"
                           yFract="0.22552087"
                           z3="10.98929"
                           zFract="0.42294805"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04621"
                           xFract="0.26348992"
                           y3="5.83102"
                           yFract="0.75085889"
                           z3="11.16813"
                           zFract="0.42983112"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78988"
                           xFract="0.48802184"
                           y3="3.80423"
                           yFract="0.48986969"
                           z3="10.88489"
                           zFract="0.41892998"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07792"
                           xFract="0.01003374"
                           y3="3.97851"
                           yFract="0.51231167"
                           z3="11.28575"
                           zFract="0.43435799"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01109"
                           xFract="0.25896752"
                           y3="3.85072"
                           yFract="0.49585619"
                           z3="11.47293"
                           zFract="0.44156205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95086"
                           xFract="0.25121172"
                           y3="3.95696"
                           yFract="0.50953669"
                           z3="6.7901"
                           zFract="0.26133258"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91345"
                           xFract="0.24639445"
                           y3="7.72794"
                           yFract="0.99512478"
                           z3="6.89813"
                           zFract="0.26549037"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67783"
                           xFract="0.73113266"
                           y3="3.99455"
                           yFract="0.51437714"
                           z3="6.80211"
                           zFract="0.26179482"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76394"
                           xFract="0.74222102"
                           y3="0.06559"
                           yFract="0.00844601"
                           z3="7.24922"
                           zFract="0.27900287"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68937"
                           xFract="0.47507919"
                           y3="2.14961"
                           yFract="0.27680471"
                           z3="9.65074"
                           zFract="0.37143088"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73649"
                           xFract="0.48114682"
                           y3="5.91561"
                           yFract="0.76175153"
                           z3="9.8135"
                           zFract="0.37769507"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72638"
                           xFract="0.9949239"
                           y3="2.1289"
                           yFract="0.27413789"
                           z3="9.66991"
                           zFract="0.37216868"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08102"
                           xFract="0.01043292"
                           y3="5.89823"
                           yFract="0.75951351"
                           z3="9.98178"
                           zFract="0.38417171"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92929"
                           xFract="0.24843416"
                           y3="2.13296"
                           yFract="0.27466069"
                           z3="5.49806"
                           zFract="0.21160546"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80094"
                           xFract="0.23190656"
                           y3="5.82807"
                           yFract="0.75047902"
                           z3="5.58686"
                           zFract="0.21502313"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74553"
                           xFract="0.73985037"
                           y3="1.97987"
                           yFract="0.25494733"
                           z3="5.62012"
                           zFract="0.21630322"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75485"
                           xFract="0.7410505"
                           y3="5.85742"
                           yFract="0.75425842"
                           z3="5.73676"
                           zFract="0.22079238"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89239"
                           xFract="0.50122202"
                           y3="3.90129"
                           yFract="0.50236808"
                           z3="5.41668"
                           zFract="0.20847336"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75287"
                           xFract="0.48325607"
                           y3="7.7105"
                           yFract="0.99287903"
                           z3="5.42966"
                           zFract="0.20897293"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58559"
                           xFract="0.97679441"
                           y3="3.90447"
                           yFract="0.50277756"
                           z3="5.49839"
                           zFract="0.21161816"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0354"
                           xFract="0.00455845"
                           y3="0.03217"
                           yFract="0.00414252"
                           z3="5.46707"
                           zFract="0.21041274"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93107"
                           xFract="0.24866337"
                           y3="2.28498"
                           yFract="0.29423627"
                           z3="8.13706"
                           zFract="0.31317343"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92429"
                           xFract="0.24779031"
                           y3="5.89724"
                           yFract="0.75938603"
                           z3="8.33004"
                           zFract="0.32060071"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7318"
                           xFract="0.73808236"
                           y3="2.05605"
                           yFract="0.26475701"
                           z3="8.54953"
                           zFract="0.32904829"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74516"
                           xFract="0.73980272"
                           y3="6.59096"
                           yFract="0.84871617"
                           z3="10.30675"
                           zFract="0.39667893"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94653"
                           xFract="0.50819362"
                           y3="4.29437"
                           yFract="0.55298488"
                           z3="8.2332"
                           zFract="0.3168736"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80369"
                           xFract="0.48980015"
                           y3="0.15833"
                           yFract="0.02038811"
                           z3="8.34553"
                           zFract="0.32119688"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.37389"
                           xFract="0.94953385"
                           y3="4.36783"
                           yFract="0.56244431"
                           z3="8.36405"
                           zFract="0.32190966"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15794"
                           xFract="0.02033789"
                           y3="0.01173"
                           yFract="0.00151047"
                           z3="8.53307"
                           zFract="0.32841479"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06633"
                           xFract="0.26608076"
                           y3="1.75342"
                           yFract="0.22578743"
                           z3="10.98212"
                           zFract="0.4226721"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04403"
                           xFract="0.2632092"
                           y3="5.83977"
                           yFract="0.75198563"
                           z3="11.17058"
                           zFract="0.42992541"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79112"
                           xFract="0.48818151"
                           y3="3.80192"
                           yFract="0.48957223"
                           z3="10.87738"
                           zFract="0.41864094"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07216"
                           xFract="0.00929202"
                           y3="3.9827"
                           yFract="0.51285122"
                           z3="11.28375"
                           zFract="0.43428102"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01312"
                           xFract="0.25922893"
                           y3="3.84959"
                           yFract="0.49571068"
                           z3="11.47817"
                           zFract="0.44176372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9487"
                           xFract="0.25093358"
                           y3="3.95958"
                           yFract="0.50987406"
                           z3="6.79102"
                           zFract="0.26136799"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91511"
                           xFract="0.24660821"
                           y3="7.72663"
                           yFract="0.99495609"
                           z3="6.89468"
                           zFract="0.26535759"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.67931"
                           xFract="0.73132324"
                           y3="3.99677"
                           yFract="0.51466301"
                           z3="6.80021"
                           zFract="0.26172169"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76248"
                           xFract="0.74203302"
                           y3="0.06923"
                           yFract="0.00891473"
                           z3="7.25295"
                           zFract="0.27914643"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68946"
                           xFract="0.47509078"
                           y3="2.1496"
                           yFract="0.27680342"
                           z3="9.65159"
                           zFract="0.37146359"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73692"
                           xFract="0.48120219"
                           y3="5.91817"
                           yFract="0.76208118"
                           z3="9.8125"
                           zFract="0.37765659"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72683"
                           xFract="0.99498184"
                           y3="2.12666"
                           yFract="0.27384944"
                           z3="9.67025"
                           zFract="0.37218177"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08116"
                           xFract="0.01045095"
                           y3="5.89617"
                           yFract="0.75924824"
                           z3="9.9829"
                           zFract="0.38421482"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93574"
                           xFract="0.24926472"
                           y3="2.14339"
                           yFract="0.27600376"
                           z3="5.50942"
                           zFract="0.21204267"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79956"
                           xFract="0.23172886"
                           y3="5.82894"
                           yFract="0.75059105"
                           z3="5.57071"
                           zFract="0.21440156"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74099"
                           xFract="0.73926575"
                           y3="1.98545"
                           yFract="0.25566587"
                           z3="5.6202"
                           zFract="0.2163063"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74463"
                           xFract="0.73973448"
                           y3="5.8559"
                           yFract="0.75406269"
                           z3="5.7245"
                           zFract="0.22032052"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89814"
                           xFract="0.50196245"
                           y3="3.89761"
                           yFract="0.5018942"
                           z3="5.4120"
                           zFract="0.20829324"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75631"
                           xFract="0.48369904"
                           y3="7.71663"
                           yFract="0.99366839"
                           z3="5.43705"
                           zFract="0.20925735"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59557"
                           xFract="0.97807953"
                           y3="3.89996"
                           yFract="0.50219681"
                           z3="5.48644"
                           zFract="0.21115824"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03351"
                           xFract="0.00431507"
                           y3="0.0353"
                           yFract="0.00454557"
                           z3="5.46689"
                           zFract="0.21040581"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93944"
                           xFract="0.24974117"
                           y3="2.28511"
                           yFract="0.29425301"
                           z3="8.13801"
                           zFract="0.31320999"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92364"
                           xFract="0.24770661"
                           y3="5.89383"
                           yFract="0.75894692"
                           z3="8.32159"
                           zFract="0.32027549"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73405"
                           xFract="0.73837209"
                           y3="2.05714"
                           yFract="0.26489737"
                           z3="8.55179"
                           zFract="0.32913527"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74625"
                           xFract="0.73994308"
                           y3="6.59034"
                           yFract="0.84863633"
                           z3="10.30316"
                           zFract="0.39654076"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94707"
                           xFract="0.50826315"
                           y3="4.29337"
                           yFract="0.55285611"
                           z3="8.23059"
                           zFract="0.31677315"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80014"
                           xFract="0.48934302"
                           y3="0.17023"
                           yFract="0.02192047"
                           z3="8.3500"
                           zFract="0.32136892"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.38214"
                           xFract="0.9505962"
                           y3="4.36239"
                           yFract="0.5617438"
                           z3="8.36301"
                           zFract="0.32186964"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16347"
                           xFract="0.02104999"
                           y3="0.00817"
                           yFract="0.00105205"
                           z3="8.53625"
                           zFract="0.32853717"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06529"
                           xFract="0.26594684"
                           y3="1.75565"
                           yFract="0.22607458"
                           z3="10.9749"
                           zFract="0.42239422"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04171"
                           xFract="0.26291045"
                           y3="5.8487"
                           yFract="0.75313554"
                           z3="11.17294"
                           zFract="0.43001624"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79298"
                           xFract="0.48842103"
                           y3="3.80044"
                           yFract="0.48938165"
                           z3="10.87047"
                           zFract="0.41837499"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06663"
                           xFract="0.00857993"
                           y3="3.98692"
                           yFract="0.51339463"
                           z3="11.28129"
                           zFract="0.43418634"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01496"
                           xFract="0.25946586"
                           y3="3.84843"
                           yFract="0.49556131"
                           z3="11.48336"
                           zFract="0.44196347"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94647"
                           xFract="0.25064642"
                           y3="3.96227"
                           yFract="0.51022045"
                           z3="6.79198"
                           zFract="0.26140494"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91673"
                           xFract="0.24681681"
                           y3="7.72538"
                           yFract="0.99479513"
                           z3="6.89124"
                           zFract="0.26522519"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68089"
                           xFract="0.73152669"
                           y3="3.99885"
                           yFract="0.51493085"
                           z3="6.79836"
                           zFract="0.26165049"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76109"
                           xFract="0.74185403"
                           y3="0.07292"
                           yFract="0.00938989"
                           z3="7.25654"
                           zFract="0.2792846"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68955"
                           xFract="0.47510237"
                           y3="2.14954"
                           yFract="0.27679569"
                           z3="9.65234"
                           zFract="0.37149246"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73733"
                           xFract="0.48125499"
                           y3="5.92068"
                           yFract="0.76240439"
                           z3="9.8115"
                           zFract="0.3776181"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72736"
                           xFract="0.99505009"
                           y3="2.1245"
                           yFract="0.2735713"
                           z3="9.67063"
                           zFract="0.37219639"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08131"
                           xFract="0.01047027"
                           y3="5.89403"
                           yFract="0.75897268"
                           z3="9.9840"
                           zFract="0.38425716"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94207"
                           xFract="0.25007984"
                           y3="2.15316"
                           yFract="0.27726184"
                           z3="5.52044"
                           zFract="0.2124668"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79851"
                           xFract="0.23159365"
                           y3="5.8297"
                           yFract="0.75068892"
                           z3="5.55426"
                           zFract="0.21376845"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73641"
                           xFract="0.73867599"
                           y3="1.99078"
                           yFract="0.25635221"
                           z3="5.62022"
                           zFract="0.21630707"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73442"
                           xFract="0.73841974"
                           y3="5.85467"
                           yFract="0.7539043"
                           z3="5.71191"
                           zFract="0.21983597"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90338"
                           xFract="0.5026372"
                           y3="3.89411"
                           yFract="0.50144351"
                           z3="5.40735"
                           zFract="0.20811428"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7595"
                           xFract="0.48410981"
                           y3="7.72282"
                           yFract="0.99446548"
                           z3="5.44467"
                           zFract="0.20955062"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60601"
                           xFract="0.97942388"
                           y3="3.8955"
                           yFract="0.5016225"
                           z3="5.47435"
                           zFract="0.21069293"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03178"
                           xFract="0.0040923"
                           y3="0.03844"
                           yFract="0.00494991"
                           z3="5.46693"
                           zFract="0.21040735"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94749"
                           xFract="0.25077777"
                           y3="2.28476"
                           yFract="0.29420794"
                           z3="8.13954"
                           zFract="0.31326888"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92307"
                           xFract="0.24763321"
                           y3="5.89041"
                           yFract="0.75850653"
                           z3="8.31339"
                           zFract="0.3199599"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73617"
                           xFract="0.73864508"
                           y3="2.05824"
                           yFract="0.26503902"
                           z3="8.55411"
                           zFract="0.32922456"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74739"
                           xFract="0.74008988"
                           y3="6.58978"
                           yFract="0.84856422"
                           z3="10.29925"
                           zFract="0.39639028"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94776"
                           xFract="0.508352"
                           y3="4.2922"
                           yFract="0.55270545"
                           z3="8.22788"
                           zFract="0.31666885"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79602"
                           xFract="0.48881249"
                           y3="0.18164"
                           yFract="0.02338973"
                           z3="8.35491"
                           zFract="0.32155789"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.39047"
                           xFract="0.95166886"
                           y3="4.35696"
                           yFract="0.56104458"
                           z3="8.3621"
                           zFract="0.32183461"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16858"
                           xFract="0.021708"
                           y3="0.00475"
                           yFract="0.00061166"
                           z3="8.53942"
                           zFract="0.32865918"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06389"
                           xFract="0.26576657"
                           y3="1.75806"
                           yFract="0.22638492"
                           z3="10.96771"
                           zFract="0.42211749"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0393"
                           xFract="0.26260012"
                           y3="5.85776"
                           yFract="0.7543022"
                           z3="11.17518"
                           zFract="0.43010245"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79543"
                           xFract="0.48873651"
                           y3="3.79988"
                           yFract="0.48930954"
                           z3="10.86426"
                           zFract="0.41813598"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06137"
                           xFract="0.0079026"
                           y3="3.99115"
                           yFract="0.51393932"
                           z3="11.27839"
                           zFract="0.43407473"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01661"
                           xFract="0.25967833"
                           y3="3.84726"
                           yFract="0.49541065"
                           z3="11.48849"
                           zFract="0.44216091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9442"
                           xFract="0.25035412"
                           y3="3.9650"
                           yFract="0.510572"
                           z3="6.79298"
                           zFract="0.26144343"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91832"
                           xFract="0.24702156"
                           y3="7.72417"
                           yFract="0.99463932"
                           z3="6.88782"
                           zFract="0.26509356"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68257"
                           xFract="0.73174303"
                           y3="4.00078"
                           yFract="0.51517938"
                           z3="6.79657"
                           zFract="0.2615816"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75978"
                           xFract="0.74168534"
                           y3="0.07666"
                           yFract="0.00987149"
                           z3="7.25998"
                           zFract="0.27941699"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68964"
                           xFract="0.47511396"
                           y3="2.14944"
                           yFract="0.27678282"
                           z3="9.6530"
                           zFract="0.37151786"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7377"
                           xFract="0.48130263"
                           y3="5.92314"
                           yFract="0.76272116"
                           z3="9.81052"
                           zFract="0.37758038"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72796"
                           xFract="0.99512735"
                           y3="2.12245"
                           yFract="0.27330732"
                           z3="9.67104"
                           zFract="0.37221217"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08148"
                           xFract="0.01049216"
                           y3="5.89181"
                           yFract="0.75868681"
                           z3="9.98509"
                           zFract="0.38429911"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94826"
                           xFract="0.25087692"
                           y3="2.16222"
                           yFract="0.27842849"
                           z3="5.53103"
                           zFract="0.21287439"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79782"
                           xFract="0.2315048"
                           y3="5.83039"
                           yFract="0.75077777"
                           z3="5.53757"
                           zFract="0.21312609"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73181"
                           xFract="0.73808365"
                           y3="1.99584"
                           yFract="0.25700379"
                           z3="5.62019"
                           zFract="0.21630591"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72427"
                           xFract="0.73711273"
                           y3="5.85373"
                           yFract="0.75378325"
                           z3="5.69906"
                           zFract="0.21934141"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.9081"
                           xFract="0.503245"
                           y3="3.89086"
                           yFract="0.50102501"
                           z3="5.40278"
                           zFract="0.20793839"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76241"
                           xFract="0.48448453"
                           y3="7.72905"
                           yFract="0.99526771"
                           z3="5.45253"
                           zFract="0.20985313"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6168"
                           xFract="0.98081331"
                           y3="3.89112"
                           yFract="0.50105849"
                           z3="5.46223"
                           zFract="0.21022646"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03018"
                           xFract="0.00388627"
                           y3="0.04157"
                           yFract="0.00535296"
                           z3="5.46723"
                           zFract="0.2104189"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95518"
                           xFract="0.25176801"
                           y3="2.28396"
                           yFract="0.29410492"
                           z3="8.14164"
                           zFract="0.3133497"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92261"
                           xFract="0.24757398"
                           y3="5.88699"
                           yFract="0.75806614"
                           z3="8.30546"
                           zFract="0.31965469"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73815"
                           xFract="0.73890005"
                           y3="2.05935"
                           yFract="0.26518195"
                           z3="8.55649"
                           zFract="0.32931616"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74857"
                           xFract="0.74024183"
                           y3="6.58928"
                           yFract="0.84849983"
                           z3="10.29499"
                           zFract="0.39622632"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94861"
                           xFract="0.50846146"
                           y3="4.2909"
                           yFract="0.55253805"
                           z3="8.22508"
                           zFract="0.31656108"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79138"
                           xFract="0.48821499"
                           y3="0.19247"
                           yFract="0.02478431"
                           z3="8.36023"
                           zFract="0.32176264"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.39887"
                           xFract="0.95275052"
                           y3="4.35154"
                           yFract="0.56034665"
                           z3="8.36128"
                           zFract="0.32180305"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17326"
                           xFract="0.02231064"
                           y3="0.0015"
                           yFract="0.00019315"
                           z3="8.54254"
                           zFract="0.32877926"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06209"
                           xFract="0.26553478"
                           y3="1.76062"
                           yFract="0.22671457"
                           z3="10.96063"
                           zFract="0.421845"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03681"
                           xFract="0.26227948"
                           y3="5.86688"
                           yFract="0.75547658"
                           z3="11.17728"
                           zFract="0.43018328"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79845"
                           xFract="0.4891254"
                           y3="3.8003"
                           yFract="0.48936362"
                           z3="10.8588"
                           zFract="0.41792584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05643"
                           xFract="0.00726648"
                           y3="3.99537"
                           yFract="0.51448273"
                           z3="11.27506"
                           zFract="0.43394656"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01807"
                           xFract="0.25986634"
                           y3="3.84607"
                           yFract="0.49525741"
                           z3="11.49354"
                           zFract="0.44235527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOO0OO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94188"
                           xFract="0.25005537"
                           y3="3.96779"
                           yFract="0.51093126"
                           z3="6.79402"
                           zFract="0.26148345"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91987"
                           xFract="0.24722115"
                           y3="7.72302"
                           yFract="0.99449123"
                           z3="6.88441"
                           zFract="0.26496232"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68435"
                           xFract="0.73197224"
                           y3="4.00256"
                           yFract="0.51540859"
                           z3="6.79482"
                           zFract="0.26151424"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75853"
                           xFract="0.74152438"
                           y3="0.08046"
                           yFract="0.01036081"
                           z3="7.26327"
                           zFract="0.27954362"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68974"
                           xFract="0.47512684"
                           y3="2.14929"
                           yFract="0.2767635"
                           z3="9.65357"
                           zFract="0.3715398"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73805"
                           xFract="0.4813477"
                           y3="5.92555"
                           yFract="0.7630315"
                           z3="9.80954"
                           zFract="0.37754266"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72863"
                           xFract="0.99521363"
                           y3="2.12048"
                           yFract="0.27305365"
                           z3="9.67149"
                           zFract="0.37222949"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08168"
                           xFract="0.01051791"
                           y3="5.88951"
                           yFract="0.75839064"
                           z3="9.98617"
                           zFract="0.38434067"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9543"
                           xFract="0.25165469"
                           y3="2.17047"
                           yFract="0.27949084"
                           z3="5.54117"
                           zFract="0.21326465"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79751"
                           xFract="0.23146488"
                           y3="5.83102"
                           yFract="0.75085889"
                           z3="5.52076"
                           zFract="0.21247912"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72724"
                           xFract="0.73749517"
                           y3="2.00062"
                           yFract="0.25761931"
                           z3="5.62014"
                           zFract="0.21630399"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71423"
                           xFract="0.73581988"
                           y3="5.85307"
                           yFract="0.75369827"
                           z3="5.68601"
                           zFract="0.21883915"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91229"
                           xFract="0.50378454"
                           y3="3.88791"
                           yFract="0.50064514"
                           z3="5.39832"
                           zFract="0.20776674"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76503"
                           xFract="0.48482191"
                           y3="7.73528"
                           yFract="0.99606995"
                           z3="5.4606"
                           zFract="0.21016372"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62789"
                           xFract="0.98224137"
                           y3="3.88685"
                           yFract="0.50050864"
                           z3="5.45016"
                           zFract="0.20976192"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02874"
                           xFract="0.00370084"
                           y3="0.0447"
                           yFract="0.00575601"
                           z3="5.46777"
                           zFract="0.21043968"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96247"
                           xFract="0.25270674"
                           y3="2.28274"
                           yFract="0.29394782"
                           z3="8.1443"
                           zFract="0.31345208"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92227"
                           xFract="0.2475302"
                           y3="5.88357"
                           yFract="0.75762574"
                           z3="8.2978"
                           zFract="0.31935988"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74002"
                           xFract="0.73914085"
                           y3="2.06045"
                           yFract="0.2653236"
                           z3="8.55888"
                           zFract="0.32940814"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74975"
                           xFract="0.74039378"
                           y3="6.58885"
                           yFract="0.84844446"
                           z3="10.29039"
                           zFract="0.39604928"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94964"
                           xFract="0.50859409"
                           y3="4.28948"
                           yFract="0.5523552"
                           z3="8.22222"
                           zFract="0.31645101"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78626"
                           xFract="0.48755569"
                           y3="0.20262"
                           yFract="0.02609132"
                           z3="8.36594"
                           zFract="0.3219824"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.40728"
                           xFract="0.95383347"
                           y3="4.34612"
                           yFract="0.55964872"
                           z3="8.36054"
                           zFract="0.32177457"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1775"
                           xFract="0.02285663"
                           y3="7.76421"
                           yFract="0.99979526"
                           z3="8.54563"
                           zFract="0.32889819"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05987"
                           xFract="0.26524891"
                           y3="1.76333"
                           yFract="0.22706353"
                           z3="10.95371"
                           zFract="0.42157867"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03431"
                           xFract="0.26195756"
                           y3="5.87602"
                           yFract="0.75665353"
                           z3="11.17922"
                           zFract="0.43025794"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8020"
                           xFract="0.48958253"
                           y3="3.80176"
                           yFract="0.48955162"
                           z3="10.85414"
                           zFract="0.41774649"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05184"
                           xFract="0.00667542"
                           y3="3.99957"
                           yFract="0.51502356"
                           z3="11.27134"
                           zFract="0.43380339"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01933"
                           xFract="0.26002859"
                           y3="3.84488"
                           yFract="0.49510417"
                           z3="11.49851"
                           zFract="0.44254655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93952"
                           xFract="0.24975147"
                           y3="3.97062"
                           yFract="0.51129568"
                           z3="6.79509"
                           zFract="0.26152464"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92138"
                           xFract="0.24741559"
                           y3="7.72193"
                           yFract="0.99435087"
                           z3="6.88102"
                           zFract="0.26483185"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68622"
                           xFract="0.73221304"
                           y3="4.00419"
                           yFract="0.51561848"
                           z3="6.79311"
                           zFract="0.26144843"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75736"
                           xFract="0.74137372"
                           y3="0.0843"
                           yFract="0.01085529"
                           z3="7.2664"
                           zFract="0.27966408"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68984"
                           xFract="0.47513972"
                           y3="2.1491"
                           yFract="0.27673904"
                           z3="9.65403"
                           zFract="0.3715575"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73835"
                           xFract="0.48138633"
                           y3="5.92789"
                           yFract="0.76333282"
                           z3="9.80857"
                           zFract="0.37750533"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.72938"
                           xFract="0.99531021"
                           y3="2.11862"
                           yFract="0.27281413"
                           z3="9.67198"
                           zFract="0.37224835"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0819"
                           xFract="0.01054624"
                           y3="5.88713"
                           yFract="0.75808416"
                           z3="9.98723"
                           zFract="0.38438147"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96017"
                           xFract="0.25241057"
                           y3="2.17785"
                           yFract="0.28044117"
                           z3="5.55077"
                           zFract="0.21363412"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79762"
                           xFract="0.23147905"
                           y3="5.83161"
                           yFract="0.75093487"
                           z3="5.50389"
                           zFract="0.21182984"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72272"
                           xFract="0.73691313"
                           y3="2.00514"
                           yFract="0.25820134"
                           z3="5.62009"
                           zFract="0.21630206"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70436"
                           xFract="0.73454892"
                           y3="5.85269"
                           yFract="0.75364933"
                           z3="5.67284"
                           zFract="0.21833227"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91596"
                           xFract="0.50425713"
                           y3="3.8853"
                           yFract="0.50030905"
                           z3="5.3940"
                           zFract="0.20760047"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76735"
                           xFract="0.48512066"
                           y3="7.74151"
                           yFract="0.99687218"
                           z3="5.46886"
                           zFract="0.21048163"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63919"
                           xFract="0.98369646"
                           y3="3.88272"
                           yFract="0.49997682"
                           z3="5.4382"
                           zFract="0.20930161"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02745"
                           xFract="0.00353473"
                           y3="0.0478"
                           yFract="0.00615519"
                           z3="5.46858"
                           zFract="0.21047085"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96932"
                           xFract="0.25358881"
                           y3="2.28111"
                           yFract="0.29373793"
                           z3="8.1475"
                           zFract="0.31357524"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92209"
                           xFract="0.24750702"
                           y3="5.88017"
                           yFract="0.75718793"
                           z3="8.29044"
                           zFract="0.31907661"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74178"
                           xFract="0.73936748"
                           y3="2.06155"
                           yFract="0.26546525"
                           z3="8.56129"
                           zFract="0.3295009"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75093"
                           xFract="0.74054573"
                           y3="6.58848"
                           yFract="0.84839682"
                           z3="10.28546"
                           zFract="0.39585954"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95086"
                           xFract="0.50875119"
                           y3="4.28799"
                           yFract="0.55216333"
                           z3="8.2193"
                           zFract="0.31633863"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78069"
                           xFract="0.48683845"
                           y3="0.21204"
                           yFract="0.02730433"
                           z3="8.37203"
                           zFract="0.32221679"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.41569"
                           xFract="0.95491643"
                           y3="4.3407"
                           yFract="0.55895078"
                           z3="8.35984"
                           zFract="0.32174763"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18129"
                           xFract="0.02334467"
                           y3="7.76129"
                           yFract="0.99941925"
                           z3="8.54867"
                           zFract="0.32901519"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05723"
                           xFract="0.26490896"
                           y3="1.7662"
                           yFract="0.2274331"
                           z3="10.94702"
                           zFract="0.42132119"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03181"
                           xFract="0.26163563"
                           y3="5.88516"
                           yFract="0.75783049"
                           z3="11.18099"
                           zFract="0.43032606"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80603"
                           xFract="0.49010147"
                           y3="3.80428"
                           yFract="0.48987612"
                           z3="10.85033"
                           zFract="0.41759986"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04763"
                           xFract="0.0061333"
                           y3="4.00372"
                           yFract="0.51555796"
                           z3="11.26724"
                           zFract="0.43364559"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02041"
                           xFract="0.26016766"
                           y3="3.8437"
                           yFract="0.49495223"
                           z3="11.50338"
                           zFract="0.44273398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93712"
                           xFract="0.24944243"
                           y3="3.9735"
                           yFract="0.51166654"
                           z3="6.79619"
                           zFract="0.26156697"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92286"
                           xFract="0.24760617"
                           y3="7.72091"
                           yFract="0.99421953"
                           z3="6.87766"
                           zFract="0.26470253"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.68818"
                           xFract="0.73246543"
                           y3="4.00568"
                           yFract="0.51581035"
                           z3="6.79144"
                           zFract="0.26138416"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75625"
                           xFract="0.74123078"
                           y3="0.08818"
                           yFract="0.01135492"
                           z3="7.26938"
                           zFract="0.27977878"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68995"
                           xFract="0.47515388"
                           y3="2.14886"
                           yFract="0.27670813"
                           z3="9.65438"
                           zFract="0.37157097"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73862"
                           xFract="0.4814211"
                           y3="5.93018"
                           yFract="0.7636277"
                           z3="9.80762"
                           zFract="0.37746877"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.7302"
                           xFract="0.9954158"
                           y3="2.11685"
                           yFract="0.27258621"
                           z3="9.67249"
                           zFract="0.37226798"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08215"
                           xFract="0.01057843"
                           y3="5.88468"
                           yFract="0.75776868"
                           z3="9.98826"
                           zFract="0.38442111"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96585"
                           xFract="0.25314198"
                           y3="2.1843"
                           yFract="0.28127173"
                           z3="5.55979"
                           zFract="0.21398128"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79816"
                           xFract="0.23154858"
                           y3="5.83215"
                           yFract="0.7510044"
                           z3="5.48705"
                           zFract="0.21118171"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7183"
                           xFract="0.73634397"
                           y3="2.00936"
                           yFract="0.25874475"
                           z3="5.62004"
                           zFract="0.21630014"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69474"
                           xFract="0.73331015"
                           y3="5.85258"
                           yFract="0.75363517"
                           z3="5.65962"
                           zFract="0.21782347"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91912"
                           xFract="0.50466404"
                           y3="3.88303"
                           yFract="0.50001674"
                           z3="5.38984"
                           zFract="0.20744036"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76934"
                           xFract="0.48537691"
                           y3="7.74771"
                           yFract="0.99767056"
                           z3="5.47731"
                           zFract="0.21080685"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65061"
                           xFract="0.98516701"
                           y3="3.87875"
                           yFract="0.49946561"
                           z3="5.42642"
                           zFract="0.20884823"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0263"
                           xFract="0.00338664"
                           y3="0.05088"
                           yFract="0.0065518"
                           z3="5.46968"
                           zFract="0.21051319"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97571"
                           xFract="0.25441165"
                           y3="2.27911"
                           yFract="0.29348039"
                           z3="8.15122"
                           zFract="0.31371841"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92207"
                           xFract="0.24750444"
                           y3="5.87681"
                           yFract="0.75675526"
                           z3="8.28338"
                           zFract="0.31880489"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74342"
                           xFract="0.73957867"
                           y3="2.06262"
                           yFract="0.26560303"
                           z3="8.56367"
                           zFract="0.3295925"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75208"
                           xFract="0.74069381"
                           y3="6.58819"
                           yFract="0.84835947"
                           z3="10.28019"
                           zFract="0.39565671"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95228"
                           xFract="0.50893404"
                           y3="4.28646"
                           yFract="0.55196631"
                           z3="8.21632"
                           zFract="0.31622393"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77471"
                           xFract="0.4860684"
                           y3="0.22065"
                           yFract="0.02841304"
                           z3="8.37847"
                           zFract="0.32246465"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.42408"
                           xFract="0.95599681"
                           y3="4.33529"
                           yFract="0.55825414"
                           z3="8.35915"
                           zFract="0.32172107"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18461"
                           xFract="0.02377218"
                           y3="7.75856"
                           yFract="0.99906771"
                           z3="8.55167"
                           zFract="0.32913065"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05415"
                           xFract="0.26451235"
                           y3="1.76922"
                           yFract="0.22782199"
                           z3="10.94062"
                           zFract="0.42107487"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02936"
                           xFract="0.26132015"
                           y3="5.89428"
                           yFract="0.75900487"
                           z3="11.18258"
                           zFract="0.43038726"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81048"
                           xFract="0.4906745"
                           y3="3.80788"
                           yFract="0.49033969"
                           z3="10.84741"
                           zFract="0.41748747"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04381"
                           xFract="0.0056414"
                           y3="4.0078"
                           yFract="0.51608334"
                           z3="11.2628"
                           zFract="0.43347471"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0213"
                           xFract="0.26028226"
                           y3="3.84254"
                           yFract="0.49480285"
                           z3="11.50814"
                           zFract="0.44291718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93469"
                           xFract="0.24912952"
                           y3="3.97642"
                           yFract="0.51204255"
                           z3="6.79733"
                           zFract="0.26161085"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9243"
                           xFract="0.2477916"
                           y3="7.71994"
                           yFract="0.99409462"
                           z3="6.87431"
                           zFract="0.2645736"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69023"
                           xFract="0.7327294"
                           y3="4.00702"
                           yFract="0.5159829"
                           z3="6.78981"
                           zFract="0.26132142"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7552"
                           xFract="0.74109557"
                           y3="0.09211"
                           yFract="0.01186098"
                           z3="7.2722"
                           zFract="0.27988731"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69008"
                           xFract="0.47517062"
                           y3="2.14858"
                           yFract="0.27667207"
                           z3="9.65462"
                           zFract="0.37158021"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73884"
                           xFract="0.48144943"
                           y3="5.9324"
                           yFract="0.76391357"
                           z3="9.80667"
                           zFract="0.3774322"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73111"
                           xFract="0.99553298"
                           y3="2.11518"
                           yFract="0.27237117"
                           z3="9.67303"
                           zFract="0.37228876"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08242"
                           xFract="0.0106132"
                           y3="5.88216"
                           yFract="0.75744418"
                           z3="9.98928"
                           zFract="0.38446037"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97131"
                           xFract="0.25384506"
                           y3="2.18976"
                           yFract="0.28197481"
                           z3="5.56819"
                           zFract="0.21430457"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79916"
                           xFract="0.23167735"
                           y3="5.83267"
                           yFract="0.75107136"
                           z3="5.47033"
                           zFract="0.21053821"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71401"
                           xFract="0.73579155"
                           y3="2.01328"
                           yFract="0.25924953"
                           z3="5.62002"
                           zFract="0.21629937"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68541"
                           xFract="0.73210873"
                           y3="5.85271"
                           yFract="0.75365191"
                           z3="5.6464"
                           zFract="0.21731466"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92177"
                           xFract="0.50500528"
                           y3="3.88114"
                           yFract="0.49977337"
                           z3="5.38587"
                           zFract="0.20728757"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77101"
                           xFract="0.48559195"
                           y3="7.75388"
                           yFract="0.99846506"
                           z3="5.48595"
                           zFract="0.21113938"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66211"
                           xFract="0.98664787"
                           y3="3.87496"
                           yFract="0.49897757"
                           z3="5.41489"
                           zFract="0.20840447"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02531"
                           xFract="0.00325916"
                           y3="0.05392"
                           yFract="0.00694326"
                           z3="5.47109"
                           zFract="0.21056746"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98161"
                           xFract="0.25517139"
                           y3="2.27679"
                           yFract="0.29318164"
                           z3="8.15546"
                           zFract="0.3138816"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92224"
                           xFract="0.24752633"
                           y3="5.8735"
                           yFract="0.75632903"
                           z3="8.27663"
                           zFract="0.3185451"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74496"
                           xFract="0.73977697"
                           y3="2.06365"
                           yFract="0.26573566"
                           z3="8.5660"
                           zFract="0.32968217"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7532"
                           xFract="0.74083803"
                           y3="6.58797"
                           yFract="0.84833114"
                           z3="10.27457"
                           zFract="0.39544041"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95392"
                           xFract="0.50914523"
                           y3="4.28491"
                           yFract="0.55176672"
                           z3="8.2133"
                           zFract="0.3161077"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76837"
                           xFract="0.485252"
                           y3="0.22838"
                           yFract="0.02940843"
                           z3="8.38521"
                           zFract="0.32272405"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.43242"
                           xFract="0.95707075"
                           y3="4.32988"
                           yFract="0.5575575"
                           z3="8.35844"
                           zFract="0.32169375"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18745"
                           xFract="0.02413789"
                           y3="7.7560"
                           yFract="0.99873806"
                           z3="8.55463"
                           zFract="0.32924457"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05063"
                           xFract="0.26405908"
                           y3="1.77241"
                           yFract="0.22823276"
                           z3="10.93455"
                           zFract="0.42084126"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02697"
                           xFract="0.26101239"
                           y3="5.90337"
                           yFract="0.76017538"
                           z3="11.18399"
                           zFract="0.43044153"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81532"
                           xFract="0.49129774"
                           y3="3.81256"
                           yFract="0.49094234"
                           z3="10.84539"
                           zFract="0.41740973"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0404"
                           xFract="0.0052023"
                           y3="4.01183"
                           yFract="0.51660228"
                           z3="11.25804"
                           zFract="0.43329151"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02201"
                           xFract="0.26037369"
                           y3="3.84139"
                           yFract="0.49465477"
                           z3="11.51279"
                           zFract="0.44309615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93222"
                           xFract="0.24881146"
                           y3="3.97937"
                           yFract="0.51242242"
                           z3="6.7985"
                           zFract="0.26165588"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9257"
                           xFract="0.24797188"
                           y3="7.71905"
                           yFract="0.99398001"
                           z3="6.87099"
                           zFract="0.26444582"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69236"
                           xFract="0.73300368"
                           y3="4.00821"
                           yFract="0.51613614"
                           z3="6.78821"
                           zFract="0.26125984"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75422"
                           xFract="0.74096938"
                           y3="0.09608"
                           yFract="0.0123722"
                           z3="7.27487"
                           zFract="0.27999007"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69021"
                           xFract="0.47518736"
                           y3="2.14826"
                           yFract="0.27663087"
                           z3="9.65477"
                           zFract="0.37158598"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73902"
                           xFract="0.48147261"
                           y3="5.93456"
                           yFract="0.76419171"
                           z3="9.80573"
                           zFract="0.37739603"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73209"
                           xFract="0.99565917"
                           y3="2.1136"
                           yFract="0.27216771"
                           z3="9.6736"
                           zFract="0.3723107"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08272"
                           xFract="0.01065183"
                           y3="5.87956"
                           yFract="0.75710938"
                           z3="9.99027"
                           zFract="0.38449847"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97654"
                           xFract="0.25451853"
                           y3="2.1942"
                           yFract="0.28254655"
                           z3="5.57593"
                           zFract="0.21460246"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80059"
                           xFract="0.2318615"
                           y3="5.83318"
                           yFract="0.75113704"
                           z3="5.45378"
                           zFract="0.20990124"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70989"
                           xFract="0.73526102"
                           y3="2.01691"
                           yFract="0.25971696"
                           z3="5.62006"
                           zFract="0.21630091"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67638"
                           xFract="0.73094594"
                           y3="5.85306"
                           yFract="0.75369698"
                           z3="5.63325"
                           zFract="0.21680856"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92395"
                           xFract="0.505286"
                           y3="3.87963"
                           yFract="0.49957892"
                           z3="5.3821"
                           zFract="0.20714247"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77235"
                           xFract="0.48576451"
                           y3="7.75998"
                           yFract="0.99925056"
                           z3="5.49478"
                           zFract="0.21147922"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6736"
                           xFract="0.98812743"
                           y3="3.87138"
                           yFract="0.49851657"
                           z3="5.40368"
                           zFract="0.20797303"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02446"
                           xFract="0.00314971"
                           y3="0.05691"
                           yFract="0.00732829"
                           z3="5.47284"
                           zFract="0.21063481"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98698"
                           xFract="0.25586289"
                           y3="2.27415"
                           yFract="0.29284169"
                           z3="8.16016"
                           zFract="0.31406249"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9226"
                           xFract="0.24757269"
                           y3="5.87027"
                           yFract="0.75591311"
                           z3="8.2702"
                           zFract="0.31829763"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74637"
                           xFract="0.73995854"
                           y3="2.06464"
                           yFract="0.26586314"
                           z3="8.56826"
                           zFract="0.32976915"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75425"
                           xFract="0.74097324"
                           y3="6.58784"
                           yFract="0.8483144"
                           z3="10.2686"
                           zFract="0.39521064"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95578"
                           xFract="0.50938474"
                           y3="4.28336"
                           yFract="0.55156713"
                           z3="8.21023"
                           zFract="0.31598955"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7617"
                           xFract="0.48439311"
                           y3="0.23519"
                           yFract="0.03028535"
                           z3="8.39225"
                           zFract="0.322995"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44071"
                           xFract="0.95813825"
                           y3="4.32446"
                           yFract="0.55685956"
                           z3="8.3577"
                           zFract="0.32166527"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18982"
                           xFract="0.02444307"
                           y3="7.75363"
                           yFract="0.99843287"
                           z3="8.55753"
                           zFract="0.32935618"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.04666"
                           xFract="0.26354786"
                           y3="1.77579"
                           yFract="0.22866801"
                           z3="10.92887"
                           zFract="0.42062265"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02469"
                           xFract="0.26071879"
                           y3="5.91236"
                           yFract="0.76133302"
                           z3="11.1852"
                           zFract="0.4304881"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82049"
                           xFract="0.49196348"
                           y3="3.81833"
                           yFract="0.49168534"
                           z3="10.84429"
                           zFract="0.41736739"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03742"
                           xFract="0.00481856"
                           y3="4.01575"
                           yFract="0.51710706"
                           z3="11.2530"
                           zFract="0.43309753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02254"
                           xFract="0.26044194"
                           y3="3.84026"
                           yFract="0.49450926"
                           z3="11.51733"
                           zFract="0.44327088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s11s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92972"
                           xFract="0.24848953"
                           y3="3.98235"
                           yFract="0.51280615"
                           z3="6.7997"
                           zFract="0.26170206"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92707"
                           xFract="0.24814829"
                           y3="7.71823"
                           yFract="0.99387442"
                           z3="6.86769"
                           zFract="0.26431881"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69458"
                           xFract="0.73328955"
                           y3="4.00927"
                           yFract="0.51627263"
                           z3="6.78663"
                           zFract="0.26119903"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7533"
                           xFract="0.74085091"
                           y3="0.1001"
                           yFract="0.01288985"
                           z3="7.27738"
                           zFract="0.28008667"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69036"
                           xFract="0.47520668"
                           y3="2.14792"
                           yFract="0.27658709"
                           z3="9.6548"
                           zFract="0.37158714"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73916"
                           xFract="0.48149064"
                           y3="5.93665"
                           yFract="0.76446084"
                           z3="9.8048"
                           zFract="0.37736023"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73316"
                           xFract="0.99579696"
                           y3="2.11212"
                           yFract="0.27197713"
                           z3="9.6742"
                           zFract="0.37233379"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08304"
                           xFract="0.01069304"
                           y3="5.87691"
                           yFract="0.75676814"
                           z3="9.99124"
                           zFract="0.3845358"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98154"
                           xFract="0.25516238"
                           y3="2.19758"
                           yFract="0.28298179"
                           z3="5.58299"
                           zFract="0.21487419"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80247"
                           xFract="0.23210358"
                           y3="5.83368"
                           yFract="0.75120142"
                           z3="5.43749"
                           zFract="0.20927428"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70596"
                           xFract="0.73475495"
                           y3="2.02027"
                           yFract="0.26014963"
                           z3="5.62018"
                           zFract="0.21630553"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66768"
                           xFract="0.72982565"
                           y3="5.8536"
                           yFract="0.75376651"
                           z3="5.62022"
                           zFract="0.21630707"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92564"
                           xFract="0.50550362"
                           y3="3.87852"
                           yFract="0.49943599"
                           z3="5.37855"
                           zFract="0.20700584"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77336"
                           xFract="0.48589456"
                           y3="0.00021"
                           yFract="0.00002704"
                           z3="5.50378"
                           zFract="0.21182561"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68503"
                           xFract="0.98959927"
                           y3="3.86802"
                           yFract="0.49808391"
                           z3="5.39281"
                           zFract="0.20755467"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02376"
                           xFract="0.00305957"
                           y3="0.05986"
                           yFract="0.00770816"
                           z3="5.47491"
                           zFract="0.21071448"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99182"
                           xFract="0.25648613"
                           y3="2.27124"
                           yFract="0.29246697"
                           z3="8.16528"
                           zFract="0.31425954"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92316"
                           xFract="0.2476448"
                           y3="5.86715"
                           yFract="0.75551134"
                           z3="8.2641"
                           zFract="0.31806286"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74766"
                           xFract="0.74012465"
                           y3="2.06556"
                           yFract="0.26598161"
                           z3="8.57042"
                           zFract="0.32985229"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75523"
                           xFract="0.74109944"
                           y3="6.58779"
                           yFract="0.84830797"
                           z3="10.26228"
                           zFract="0.3949674"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95789"
                           xFract="0.50965644"
                           y3="4.28183"
                           yFract="0.55137011"
                           z3="8.20711"
                           zFract="0.31586947"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75477"
                           xFract="0.48350073"
                           y3="0.24103"
                           yFract="0.03103737"
                           z3="8.39955"
                           zFract="0.32327596"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.44894"
                           xFract="0.95919802"
                           y3="4.3190"
                           yFract="0.55615648"
                           z3="8.35688"
                           zFract="0.32163371"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19169"
                           xFract="0.02468387"
                           y3="7.75147"
                           yFract="0.99815473"
                           z3="8.56034"
                           zFract="0.32946433"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.04226"
                           xFract="0.26298128"
                           y3="1.77935"
                           yFract="0.22912643"
                           z3="10.92363"
                           zFract="0.42042097"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02254"
                           xFract="0.26044194"
                           y3="5.92124"
                           yFract="0.7624765"
                           z3="11.18621"
                           zFract="0.43052697"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82596"
                           xFract="0.49266785"
                           y3="3.82516"
                           yFract="0.49256484"
                           z3="10.84408"
                           zFract="0.41735931"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03488"
                           xFract="0.00449149"
                           y3="4.01956"
                           yFract="0.51759767"
                           z3="11.24771"
                           zFract="0.43289394"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0229"
                           xFract="0.26048829"
                           y3="3.83916"
                           yFract="0.49436761"
                           z3="11.52174"
                           zFract="0.44344061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9272"
                           xFract="0.24816503"
                           y3="3.98537"
                           yFract="0.51319503"
                           z3="6.80094"
                           zFract="0.26174979"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9284"
                           xFract="0.24831955"
                           y3="7.71747"
                           yFract="0.99377656"
                           z3="6.8644"
                           zFract="0.26419219"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69687"
                           xFract="0.73358443"
                           y3="4.01018"
                           yFract="0.51638981"
                           z3="6.78507"
                           zFract="0.26113899"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75243"
                           xFract="0.74073888"
                           y3="0.10417"
                           yFract="0.01341394"
                           z3="7.27976"
                           zFract="0.28017827"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69052"
                           xFract="0.47522728"
                           y3="2.14755"
                           yFract="0.27653944"
                           z3="9.65474"
                           zFract="0.37158483"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73924"
                           xFract="0.48150094"
                           y3="5.93868"
                           yFract="0.76472224"
                           z3="9.80388"
                           zFract="0.37732483"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73432"
                           xFract="0.99594633"
                           y3="2.11073"
                           yFract="0.27179814"
                           z3="9.67483"
                           zFract="0.37235804"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08339"
                           xFract="0.01073811"
                           y3="5.87418"
                           yFract="0.7564166"
                           z3="9.99219"
                           zFract="0.38457237"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9863"
                           xFract="0.25577532"
                           y3="2.19986"
                           yFract="0.28327539"
                           z3="5.58938"
                           zFract="0.21512012"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80479"
                           xFract="0.23240233"
                           y3="5.83417"
                           yFract="0.75126452"
                           z3="5.42151"
                           zFract="0.20865926"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70225"
                           xFract="0.73427722"
                           y3="2.02334"
                           yFract="0.26054495"
                           z3="5.62039"
                           zFract="0.21631361"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.65937"
                           xFract="0.72875557"
                           y3="5.8543"
                           yFract="0.75385665"
                           z3="5.60737"
                           zFract="0.21581251"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92687"
                           xFract="0.50566201"
                           y3="3.87781"
                           yFract="0.49934456"
                           z3="5.37524"
                           zFract="0.20687845"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77404"
                           xFract="0.48598213"
                           y3="0.00614"
                           yFract="0.00079065"
                           z3="5.51296"
                           zFract="0.21217892"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69637"
                           xFract="0.99105952"
                           y3="3.86491"
                           yFract="0.49768343"
                           z3="5.38236"
                           zFract="0.20715248"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02319"
                           xFract="0.00298617"
                           y3="0.06275"
                           yFract="0.0080803"
                           z3="5.47733"
                           zFract="0.21080762"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99611"
                           xFract="0.25703855"
                           y3="2.2681"
                           yFract="0.29206263"
                           z3="8.1708"
                           zFract="0.31447199"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92393"
                           xFract="0.24774395"
                           y3="5.86413"
                           yFract="0.75512246"
                           z3="8.2583"
                           zFract="0.31783963"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74883"
                           xFract="0.74027531"
                           y3="2.06642"
                           yFract="0.26609235"
                           z3="8.57247"
                           zFract="0.32993118"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75612"
                           xFract="0.74121404"
                           y3="6.58782"
                           yFract="0.84831183"
                           z3="10.25559"
                           zFract="0.39470992"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96026"
                           xFract="0.50996163"
                           y3="4.28035"
                           yFract="0.55117953"
                           z3="8.20396"
                           zFract="0.31574823"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7476"
                           xFract="0.48257745"
                           y3="0.24588"
                           yFract="0.0316619"
                           z3="8.40712"
                           zFract="0.32356731"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.45709"
                           xFract="0.9602475"
                           y3="4.31352"
                           yFract="0.55545082"
                           z3="8.35592"
                           zFract="0.32159676"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19308"
                           xFract="0.02486286"
                           y3="7.74949"
                           yFract="0.99789977"
                           z3="8.56307"
                           zFract="0.3295694"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.03743"
                           xFract="0.26235932"
                           y3="1.78313"
                           yFract="0.22961318"
                           z3="10.91887"
                           zFract="0.42023777"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02056"
                           xFract="0.26018697"
                           y3="5.92996"
                           yFract="0.76359937"
                           z3="11.1870"
                           zFract="0.43055737"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83167"
                           xFract="0.49340313"
                           y3="3.83302"
                           yFract="0.49357697"
                           z3="10.84476"
                           zFract="0.41738548"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0328"
                           xFract="0.00422365"
                           y3="4.02324"
                           yFract="0.51807154"
                           z3="11.24221"
                           zFract="0.43268226"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02311"
                           xFract="0.26051534"
                           y3="3.83809"
                           yFract="0.49422983"
                           z3="11.52603"
                           zFract="0.44360572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92464"
                           xFract="0.24783538"
                           y3="3.98841"
                           yFract="0.51358649"
                           z3="6.80221"
                           zFract="0.26179867"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92969"
                           xFract="0.24848567"
                           y3="7.71679"
                           yFract="0.993689"
                           z3="6.86113"
                           zFract="0.26406634"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.69924"
                           xFract="0.73388962"
                           y3="4.01097"
                           yFract="0.51649154"
                           z3="6.78353"
                           zFract="0.26107972"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75161"
                           xFract="0.74063329"
                           y3="0.10829"
                           yFract="0.01394447"
                           z3="7.28198"
                           zFract="0.28026371"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6907"
                           xFract="0.47525046"
                           y3="2.14716"
                           yFract="0.27648922"
                           z3="9.65459"
                           zFract="0.37157906"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73929"
                           xFract="0.48150738"
                           y3="5.94065"
                           yFract="0.76497592"
                           z3="9.80296"
                           zFract="0.37728942"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73556"
                           xFract="0.996106"
                           y3="2.10943"
                           yFract="0.27163074"
                           z3="9.67548"
                           zFract="0.37238306"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08377"
                           xFract="0.01078704"
                           y3="5.87139"
                           yFract="0.75605733"
                           z3="9.9931"
                           zFract="0.38460739"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99081"
                           xFract="0.25635607"
                           y3="2.20104"
                           yFract="0.28342734"
                           z3="5.59511"
                           zFract="0.21534065"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80754"
                           xFract="0.23275644"
                           y3="5.83465"
                           yFract="0.75132633"
                           z3="5.40593"
                           zFract="0.20805962"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69878"
                           xFract="0.73383038"
                           y3="2.02615"
                           yFract="0.2609068"
                           z3="5.62073"
                           zFract="0.2163267"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.65148"
                           xFract="0.72773958"
                           y3="5.85514"
                           yFract="0.75396482"
                           z3="5.59473"
                           zFract="0.21532603"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92764"
                           xFract="0.50576116"
                           y3="3.87751"
                           yFract="0.49930593"
                           z3="5.3722"
                           zFract="0.20676145"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77439"
                           xFract="0.4860272"
                           y3="0.01198"
                           yFract="0.00154266"
                           z3="5.5223"
                           zFract="0.21253839"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70755"
                           xFract="0.99249916"
                           y3="3.86203"
                           yFract="0.49731258"
                           z3="5.37236"
                           zFract="0.20676761"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02275"
                           xFract="0.00292951"
                           y3="0.06557"
                           yFract="0.00844343"
                           z3="5.48011"
                           zFract="0.21091461"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99983"
                           xFract="0.25751758"
                           y3="2.26478"
                           yFract="0.29163512"
                           z3="8.17669"
                           zFract="0.31469868"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92491"
                           xFract="0.24787015"
                           y3="5.86121"
                           yFract="0.75474645"
                           z3="8.25282"
                           zFract="0.31762872"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74985"
                           xFract="0.74040665"
                           y3="2.06719"
                           yFract="0.26619151"
                           z3="8.57438"
                           zFract="0.3300047"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7569"
                           xFract="0.74131448"
                           y3="6.58793"
                           yFract="0.84832599"
                           z3="10.24855"
                           zFract="0.39443897"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96291"
                           xFract="0.51030287"
                           y3="4.27891"
                           yFract="0.5509941"
                           z3="8.20076"
                           zFract="0.31562507"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74024"
                           xFract="0.48162971"
                           y3="0.24971"
                           yFract="0.03215509"
                           z3="8.41493"
                           zFract="0.3238679"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.46515"
                           xFract="0.96128538"
                           y3="4.30798"
                           yFract="0.55473744"
                           z3="8.35481"
                           zFract="0.32155404"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19398"
                           xFract="0.02497875"
                           y3="7.7477"
                           yFract="0.99766927"
                           z3="8.56569"
                           zFract="0.32967024"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.03217"
                           xFract="0.26168199"
                           y3="1.78712"
                           yFract="0.23012697"
                           z3="10.91461"
                           zFract="0.42007382"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01872"
                           xFract="0.25995004"
                           y3="5.93851"
                           yFract="0.76470035"
                           z3="11.18756"
                           zFract="0.43057893"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83759"
                           xFract="0.49416544"
                           y3="3.84189"
                           yFract="0.49471915"
                           z3="10.84632"
                           zFract="0.41744552"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0312"
                           xFract="0.00401762"
                           y3="4.02677"
                           yFract="0.5185261"
                           z3="11.23654"
                           zFract="0.43246403"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02316"
                           xFract="0.26052177"
                           y3="3.83705"
                           yFract="0.49409591"
                           z3="11.5302"
                           zFract="0.44376621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92205"
                           xFract="0.24750187"
                           y3="3.99149"
                           yFract="0.51398311"
                           z3="6.80351"
                           zFract="0.2618487"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93095"
                           xFract="0.24864792"
                           y3="7.71619"
                           yFract="0.99361173"
                           z3="6.85788"
                           zFract="0.26394125"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70169"
                           xFract="0.7342051"
                           y3="4.01162"
                           yFract="0.51657524"
                           z3="6.7820"
                           zFract="0.26102084"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75085"
                           xFract="0.74053542"
                           y3="0.11248"
                           yFract="0.01448402"
                           z3="7.28407"
                           zFract="0.28034415"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69089"
                           xFract="0.47527492"
                           y3="2.14676"
                           yFract="0.27643771"
                           z3="9.65434"
                           zFract="0.37156943"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73928"
                           xFract="0.48150609"
                           y3="5.94256"
                           yFract="0.76522187"
                           z3="9.80206"
                           zFract="0.37725478"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73689"
                           xFract="0.99627727"
                           y3="2.10821"
                           yFract="0.27147364"
                           z3="9.67615"
                           zFract="0.37240884"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08418"
                           xFract="0.01083984"
                           y3="5.86853"
                           yFract="0.75568905"
                           z3="9.9940"
                           zFract="0.38464203"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99507"
                           xFract="0.25690463"
                           y3="2.20112"
                           yFract="0.28343764"
                           z3="5.60017"
                           zFract="0.2155354"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81074"
                           xFract="0.23316851"
                           y3="5.83511"
                           yFract="0.75138556"
                           z3="5.39082"
                           zFract="0.20747808"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6956"
                           xFract="0.7334209"
                           y3="2.02868"
                           yFract="0.26123258"
                           z3="5.62121"
                           zFract="0.21634517"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.64406"
                           xFract="0.7267841"
                           y3="5.85609"
                           yFract="0.75408715"
                           z3="5.58235"
                           zFract="0.21484955"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92796"
                           xFract="0.50580236"
                           y3="3.87761"
                           yFract="0.49931881"
                           z3="5.36945"
                           zFract="0.20665561"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77443"
                           xFract="0.48603235"
                           y3="0.01771"
                           yFract="0.00228051"
                           z3="5.53182"
                           zFract="0.21290479"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71856"
                           xFract="0.99391692"
                           y3="3.8594"
                           yFract="0.49697391"
                           z3="5.36286"
                           zFract="0.20640198"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02243"
                           xFract="0.00288831"
                           y3="0.06831"
                           yFract="0.00879626"
                           z3="5.48325"
                           zFract="0.21103546"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00297"
                           xFract="0.25792191"
                           y3="2.26132"
                           yFract="0.29118957"
                           z3="8.18291"
                           zFract="0.31493807"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92609"
                           xFract="0.2480221"
                           y3="5.8584"
                           yFract="0.75438461"
                           z3="8.24763"
                           zFract="0.31742897"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75073"
                           xFract="0.74051997"
                           y3="2.06787"
                           yFract="0.26627907"
                           z3="8.57615"
                           zFract="0.33007282"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75756"
                           xFract="0.74139947"
                           y3="6.58815"
                           yFract="0.84835432"
                           z3="10.24116"
                           zFract="0.39415455"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96583"
                           xFract="0.51067887"
                           y3="4.27756"
                           yFract="0.55082026"
                           z3="8.19752"
                           zFract="0.31550037"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73271"
                           xFract="0.48066007"
                           y3="0.25249"
                           yFract="0.03251307"
                           z3="8.42297"
                           zFract="0.32417733"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.47311"
                           xFract="0.96231039"
                           y3="4.30241"
                           yFract="0.55402019"
                           z3="8.35352"
                           zFract="0.32150439"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19438"
                           xFract="0.02503026"
                           y3="7.7461"
                           yFract="0.99746324"
                           z3="8.56821"
                           zFract="0.32976723"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.02652"
                           xFract="0.26095444"
                           y3="1.79133"
                           yFract="0.23066909"
                           z3="10.91089"
                           zFract="0.41993065"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01704"
                           xFract="0.2597337"
                           y3="5.94685"
                           yFract="0.76577429"
                           z3="11.18788"
                           zFract="0.43059124"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84366"
                           xFract="0.49494708"
                           y3="3.85167"
                           yFract="0.49597852"
                           z3="10.84876"
                           zFract="0.41753943"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03008"
                           xFract="0.00387339"
                           y3="4.03011"
                           yFract="0.51895619"
                           z3="11.23074"
                           zFract="0.43224081"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02306"
                           xFract="0.2605089"
                           y3="3.83605"
                           yFract="0.49396714"
                           z3="11.53424"
                           zFract="0.4439217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91944"
                           xFract="0.24716578"
                           y3="3.99459"
                           yFract="0.51438229"
                           z3="6.80486"
                           zFract="0.26190066"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93217"
                           xFract="0.24880502"
                           y3="7.71567"
                           yFract="0.99354477"
                           z3="6.85463"
                           zFract="0.26381617"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70421"
                           xFract="0.7345296"
                           y3="4.01213"
                           yFract="0.51664091"
                           z3="6.78048"
                           zFract="0.26096234"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75012"
                           xFract="0.74044142"
                           y3="0.11672"
                           yFract="0.01503"
                           z3="7.28602"
                           zFract="0.2804192"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69109"
                           xFract="0.47530068"
                           y3="2.14636"
                           yFract="0.27638621"
                           z3="9.65401"
                           zFract="0.37155673"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73923"
                           xFract="0.48149965"
                           y3="5.9444"
                           yFract="0.76545881"
                           z3="9.80116"
                           zFract="0.37722014"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73832"
                           xFract="0.99646141"
                           y3="2.10709"
                           yFract="0.27132942"
                           z3="9.67686"
                           zFract="0.37243617"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08463"
                           xFract="0.01089778"
                           y3="5.8656"
                           yFract="0.75531175"
                           z3="9.99486"
                           zFract="0.38467513"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99909"
                           xFract="0.25742229"
                           y3="2.20009"
                           yFract="0.283305"
                           z3="5.60457"
                           zFract="0.21570474"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81438"
                           xFract="0.23363723"
                           y3="5.83561"
                           yFract="0.75144995"
                           z3="5.37624"
                           zFract="0.20691694"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69271"
                           xFract="0.73304875"
                           y3="2.03096"
                           yFract="0.26152618"
                           z3="5.62184"
                           zFract="0.21636942"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.63715"
                           xFract="0.72589431"
                           y3="5.85714"
                           yFract="0.75422236"
                           z3="5.5703"
                           zFract="0.21438578"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92783"
                           xFract="0.50578562"
                           y3="3.87811"
                           yFract="0.49938319"
                           z3="5.36701"
                           zFract="0.2065617"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77418"
                           xFract="0.48600015"
                           y3="0.02333"
                           yFract="0.0030042"
                           z3="5.54149"
                           zFract="0.21327696"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72938"
                           xFract="0.99531021"
                           y3="3.85704"
                           yFract="0.49667001"
                           z3="5.35391"
                           zFract="0.20605752"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02221"
                           xFract="0.00285998"
                           y3="0.07097"
                           yFract="0.00913879"
                           z3="5.48677"
                           zFract="0.21117094"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00552"
                           xFract="0.25825028"
                           y3="2.25778"
                           yFract="0.29073373"
                           z3="8.18943"
                           zFract="0.31518901"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92749"
                           xFract="0.24820237"
                           y3="5.85573"
                           yFract="0.75404079"
                           z3="8.24274"
                           zFract="0.31724077"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75142"
                           xFract="0.74060882"
                           y3="2.06845"
                           yFract="0.26635376"
                           z3="8.57776"
                           zFract="0.33013478"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75811"
                           xFract="0.74147029"
                           y3="6.58849"
                           yFract="0.8483981"
                           z3="10.2334"
                           zFract="0.39385589"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96903"
                           xFract="0.51109094"
                           y3="4.27629"
                           yFract="0.55065673"
                           z3="8.19424"
                           zFract="0.31537413"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.72507"
                           xFract="0.47967627"
                           y3="0.25421"
                           yFract="0.03273455"
                           z3="8.43119"
                           zFract="0.3244937"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48097"
                           xFract="0.96332252"
                           y3="4.29679"
                           yFract="0.55329651"
                           z3="8.3520"
                           zFract="0.32144589"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19429"
                           xFract="0.02501867"
                           y3="7.74468"
                           yFract="0.99728038"
                           z3="8.57062"
                           zFract="0.32985998"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0205"
                           xFract="0.26017925"
                           y3="1.79577"
                           yFract="0.23124083"
                           z3="10.90775"
                           zFract="0.4198098"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01551"
                           xFract="0.25953669"
                           y3="5.9550"
                           yFract="0.76682377"
                           z3="11.18795"
                           zFract="0.43059394"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84985"
                           xFract="0.49574416"
                           y3="3.86232"
                           yFract="0.49734992"
                           z3="10.85201"
                           zFract="0.41766451"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02944"
                           xFract="0.00379098"
                           y3="4.03325"
                           yFract="0.51936053"
                           z3="11.22481"
                           zFract="0.43201258"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02283"
                           xFract="0.26047928"
                           y3="3.83508"
                           yFract="0.49384223"
                           z3="11.53815"
                           zFract="0.44407219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91679"
                           xFract="0.24682454"
                           y3="3.99772"
                           yFract="0.51478534"
                           z3="6.80624"
                           zFract="0.26195377"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93336"
                           xFract="0.24895825"
                           y3="7.71522"
                           yFract="0.99348683"
                           z3="6.8514"
                           zFract="0.26369186"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70682"
                           xFract="0.73486569"
                           y3="4.01253"
                           yFract="0.51669242"
                           z3="6.77895"
                           zFract="0.26090345"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74944"
                           xFract="0.74035386"
                           y3="0.12104"
                           yFract="0.01558629"
                           z3="7.28785"
                           zFract="0.28048964"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6913"
                           xFract="0.47532772"
                           y3="2.14597"
                           yFract="0.27633599"
                           z3="9.65361"
                           zFract="0.37154134"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73912"
                           xFract="0.48148549"
                           y3="5.94619"
                           yFract="0.7656893"
                           z3="9.80027"
                           zFract="0.37718589"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.73984"
                           xFract="0.99665714"
                           y3="2.10604"
                           yFract="0.27119421"
                           z3="9.67759"
                           zFract="0.37246426"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0851"
                           xFract="0.0109583"
                           y3="5.8626"
                           yFract="0.75492544"
                           z3="9.9957"
                           zFract="0.38470746"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00287"
                           xFract="0.25790904"
                           y3="2.19797"
                           yFract="0.28303201"
                           z3="5.60834"
                           zFract="0.21584984"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81848"
                           xFract="0.23416519"
                           y3="5.83613"
                           yFract="0.75151691"
                           z3="5.36224"
                           zFract="0.20637811"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69014"
                           xFract="0.73271781"
                           y3="2.03299"
                           yFract="0.26178758"
                           z3="5.62266"
                           zFract="0.21640098"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.63079"
                           xFract="0.72507533"
                           y3="5.85826"
                           yFract="0.75436658"
                           z3="5.55861"
                           zFract="0.21393586"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92727"
                           xFract="0.50571351"
                           y3="3.8790"
                           yFract="0.4994978"
                           z3="5.3649"
                           zFract="0.20648049"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77363"
                           xFract="0.48592933"
                           y3="0.02882"
                           yFract="0.00371114"
                           z3="5.55133"
                           zFract="0.21365568"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73995"
                           xFract="0.9966713"
                           y3="3.85495"
                           yFract="0.49640089"
                           z3="5.34554"
                           zFract="0.20573538"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02208"
                           xFract="0.00284324"
                           y3="0.07354"
                           yFract="0.00946973"
                           z3="5.49066"
                           zFract="0.21132065"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00746"
                           xFract="0.25850009"
                           y3="2.2542"
                           yFract="0.29027273"
                           z3="8.19619"
                           zFract="0.31544919"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92909"
                           xFract="0.24840841"
                           y3="5.85319"
                           yFract="0.75371372"
                           z3="8.23815"
                           zFract="0.31706411"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75193"
                           xFract="0.7406745"
                           y3="2.06893"
                           yFract="0.26641557"
                           z3="8.57919"
                           zFract="0.33018982"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75852"
                           xFract="0.74152309"
                           y3="6.58896"
                           yFract="0.84845863"
                           z3="10.22526"
                           zFract="0.3935426"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97254"
                           xFract="0.51154292"
                           y3="4.2751"
                           yFract="0.55050349"
                           z3="8.1909"
                           zFract="0.31524559"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71736"
                           xFract="0.47868346"
                           y3="0.25484"
                           yFract="0.03281568"
                           z3="8.4396"
                           zFract="0.32481738"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.48874"
                           xFract="0.96432306"
                           y3="4.29109"
                           yFract="0.55256252"
                           z3="8.35023"
                           zFract="0.32137777"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19371"
                           xFract="0.02494399"
                           y3="7.74342"
                           yFract="0.99711813"
                           z3="8.57289"
                           zFract="0.32994735"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.01413"
                           xFract="0.25935898"
                           y3="1.80046"
                           yFract="0.23184476"
                           z3="10.9052"
                           zFract="0.41971165"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01411"
                           xFract="0.25935641"
                           y3="5.96297"
                           yFract="0.76785006"
                           z3="11.18776"
                           zFract="0.43058662"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85612"
                           xFract="0.49655155"
                           y3="3.87377"
                           yFract="0.49882433"
                           z3="10.85604"
                           zFract="0.41781962"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02928"
                           xFract="0.00377038"
                           y3="4.03618"
                           yFract="0.51973782"
                           z3="11.21879"
                           zFract="0.43178088"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02246"
                           xFract="0.26043164"
                           y3="3.83416"
                           yFract="0.49372376"
                           z3="11.54194"
                           zFract="0.44421805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91411"
                           xFract="0.24647944"
                           y3="4.00088"
                           yFract="0.51519225"
                           z3="6.80766"
                           zFract="0.26200842"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93451"
                           xFract="0.24910634"
                           y3="7.71485"
                           yFract="0.99343918"
                           z3="6.84817"
                           zFract="0.26356754"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.70949"
                           xFract="0.73520951"
                           y3="4.01279"
                           yFract="0.5167259"
                           z3="6.77743"
                           zFract="0.26084495"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7488"
                           xFract="0.74027145"
                           y3="0.12543"
                           yFract="0.01615159"
                           z3="7.28955"
                           zFract="0.28055506"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69153"
                           xFract="0.47535734"
                           y3="2.1456"
                           yFract="0.27628834"
                           z3="9.65313"
                           zFract="0.37152287"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73897"
                           xFract="0.48146617"
                           y3="5.94793"
                           yFract="0.76591336"
                           z3="9.79939"
                           zFract="0.37715202"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.74147"
                           xFract="0.99686703"
                           y3="2.10507"
                           yFract="0.2710693"
                           z3="9.67834"
                           zFract="0.37249313"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08561"
                           xFract="0.01102398"
                           y3="5.85954"
                           yFract="0.75453141"
                           z3="9.99651"
                           zFract="0.38473863"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.0064"
                           xFract="0.25836359"
                           y3="2.19477"
                           yFract="0.28261995"
                           z3="5.61147"
                           zFract="0.2159703"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82304"
                           xFract="0.23475238"
                           y3="5.8367"
                           yFract="0.75159031"
                           z3="5.34888"
                           zFract="0.20586392"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6879"
                           xFract="0.73242937"
                           y3="2.0348"
                           yFract="0.26202065"
                           z3="5.62366"
                           zFract="0.21643946"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.62502"
                           xFract="0.72433233"
                           y3="5.85943"
                           yFract="0.75451724"
                           z3="5.5473"
                           zFract="0.21350057"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92627"
                           xFract="0.50558474"
                           y3="3.88028"
                           yFract="0.49966262"
                           z3="5.36314"
                           zFract="0.20641275"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77283"
                           xFract="0.48582632"
                           y3="0.03418"
                           yFract="0.00440135"
                           z3="5.56133"
                           zFract="0.21404055"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75028"
                           xFract="0.99800149"
                           y3="3.85316"
                           yFract="0.49617039"
                           z3="5.33779"
                           zFract="0.2054371"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02204"
                           xFract="0.00283808"
                           y3="0.07601"
                           yFract="0.00978779"
                           z3="5.49492"
                           zFract="0.21148461"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0088"
                           xFract="0.25867264"
                           y3="2.25062"
                           yFract="0.28981174"
                           z3="8.20315"
                           zFract="0.31571706"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9309"
                           xFract="0.24864148"
                           y3="5.85081"
                           yFract="0.75340725"
                           z3="8.23383"
                           zFract="0.31689785"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75222"
                           xFract="0.74071184"
                           y3="2.0693"
                           yFract="0.26646321"
                           z3="8.58044"
                           zFract="0.33023793"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75882"
                           xFract="0.74156172"
                           y3="6.58956"
                           yFract="0.84853589"
                           z3="10.21673"
                           zFract="0.3932143"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97636"
                           xFract="0.51203482"
                           y3="4.27399"
                           yFract="0.55036056"
                           z3="8.1875"
                           zFract="0.31511473"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70962"
                           xFract="0.47768678"
                           y3="0.25439"
                           yFract="0.03275773"
                           z3="8.44819"
                           zFract="0.32514798"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.49644"
                           xFract="0.96531458"
                           y3="4.28531"
                           yFract="0.55181823"
                           z3="8.34818"
                           zFract="0.32129887"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19262"
                           xFract="0.02480363"
                           y3="7.74233"
                           yFract="0.99697777"
                           z3="8.57502"
                           zFract="0.33002933"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.00745"
                           xFract="0.2584988"
                           y3="1.8054"
                           yFract="0.23248088"
                           z3="10.90327"
                           zFract="0.41963737"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01283"
                           xFract="0.25919158"
                           y3="5.97077"
                           yFract="0.76885446"
                           z3="11.18731"
                           zFract="0.4305693"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86244"
                           xFract="0.49736537"
                           y3="3.88596"
                           yFract="0.50039404"
                           z3="10.86082"
                           zFract="0.41800359"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02962"
                           xFract="0.00381416"
                           y3="4.03888"
                           yFract="0.5200855"
                           z3="11.21267"
                           zFract="0.43154534"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02198"
                           xFract="0.26036983"
                           y3="3.83328"
                           yFract="0.49361045"
                           z3="11.5456"
                           zFract="0.44435892"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91139"
                           xFract="0.24612918"
                           y3="4.00405"
                           yFract="0.51560045"
                           z3="6.80912"
                           zFract="0.26206461"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93563"
                           xFract="0.24925056"
                           y3="7.71457"
                           yFract="0.99340313"
                           z3="6.84495"
                           zFract="0.26344361"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71224"
                           xFract="0.73556363"
                           y3="4.01293"
                           yFract="0.51674393"
                           z3="6.77589"
                           zFract="0.26078568"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74819"
                           xFract="0.7401929"
                           y3="0.12991"
                           yFract="0.01672848"
                           z3="7.29112"
                           zFract="0.28061549"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69176"
                           xFract="0.47538695"
                           y3="2.14526"
                           yFract="0.27624456"
                           z3="9.6526"
                           zFract="0.37150247"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73876"
                           xFract="0.48143913"
                           y3="5.94961"
                           yFract="0.7661297"
                           z3="9.79852"
                           zFract="0.37711853"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.74319"
                           xFract="0.99708852"
                           y3="2.10418"
                           yFract="0.2709547"
                           z3="9.67913"
                           zFract="0.37252353"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08615"
                           xFract="0.01109351"
                           y3="5.85641"
                           yFract="0.75412836"
                           z3="9.99729"
                           zFract="0.38476865"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00967"
                           xFract="0.25878467"
                           y3="2.19051"
                           yFract="0.28207139"
                           z3="5.61398"
                           zFract="0.21606691"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82804"
                           xFract="0.23539622"
                           y3="5.8373"
                           yFract="0.75166757"
                           z3="5.33619"
                           zFract="0.20537552"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68601"
                           xFract="0.732186"
                           y3="2.0364"
                           yFract="0.26222669"
                           z3="5.62486"
                           zFract="0.21648565"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.61987"
                           xFract="0.72366916"
                           y3="5.86063"
                           yFract="0.75467177"
                           z3="5.53643"
                           zFract="0.21308222"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92484"
                           xFract="0.5054006"
                           y3="3.88194"
                           yFract="0.49987638"
                           z3="5.36176"
                           zFract="0.20635964"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77178"
                           xFract="0.48569111"
                           y3="0.03941"
                           yFract="0.00507482"
                           z3="5.57149"
                           zFract="0.21443158"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76033"
                           xFract="0.99929563"
                           y3="3.85166"
                           yFract="0.49597723"
                           z3="5.33069"
                           zFract="0.20516384"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02209"
                           xFract="0.00284452"
                           y3="0.07837"
                           yFract="0.01009168"
                           z3="5.49955"
                           zFract="0.21166281"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00953"
                           xFract="0.25876664"
                           y3="2.24708"
                           yFract="0.28935589"
                           z3="8.21029"
                           zFract="0.31599186"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93292"
                           xFract="0.24890159"
                           y3="5.84857"
                           yFract="0.7531188"
                           z3="8.22975"
                           zFract="0.31674082"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75229"
                           xFract="0.74072085"
                           y3="2.06955"
                           yFract="0.2664954"
                           z3="8.58148"
                           zFract="0.33027796"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75901"
                           xFract="0.74158619"
                           y3="6.59032"
                           yFract="0.84863375"
                           z3="10.2078"
                           zFract="0.39287061"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98049"
                           xFract="0.51256664"
                           y3="4.27295"
                           yFract="0.55022663"
                           z3="8.18403"
                           zFract="0.31498118"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70189"
                           xFract="0.47669139"
                           y3="0.25287"
                           yFract="0.032562"
                           z3="8.45695"
                           zFract="0.32548513"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.50406"
                           xFract="0.96629581"
                           y3="4.27942"
                           yFract="0.55105977"
                           z3="8.34582"
                           zFract="0.32120804"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19104"
                           xFract="0.02460017"
                           y3="7.74139"
                           yFract="0.99685673"
                           z3="8.57701"
                           zFract="0.33010592"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.00051"
                           xFract="0.25760514"
                           y3="1.81061"
                           yFract="0.23315177"
                           z3="10.90196"
                           zFract="0.41958695"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01167"
                           xFract="0.25904221"
                           y3="5.97841"
                           yFract="0.76983827"
                           z3="11.18659"
                           zFract="0.43054159"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86876"
                           xFract="0.4981792"
                           y3="3.89883"
                           yFract="0.5020513"
                           z3="10.86628"
                           zFract="0.41821373"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03043"
                           xFract="0.00391846"
                           y3="4.04134"
                           yFract="0.52040228"
                           z3="11.20649"
                           zFract="0.43130749"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02138"
                           xFract="0.26029256"
                           y3="3.83245"
                           yFract="0.49350357"
                           z3="11.54914"
                           zFract="0.44449516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0OO4O4O1O4OOOOO3O3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90865"
                           xFract="0.24577635"
                           y3="4.00726"
                           yFract="0.5160138"
                           z3="6.81063"
                           zFract="0.26212273"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93672"
                           xFract="0.24939092"
                           y3="7.71438"
                           yFract="0.99337866"
                           z3="6.84173"
                           zFract="0.26331968"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71508"
                           xFract="0.73592933"
                           y3="4.01295"
                           yFract="0.5167465"
                           z3="6.77435"
                           zFract="0.26072641"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74762"
                           xFract="0.7401195"
                           y3="0.13447"
                           yFract="0.01731567"
                           z3="7.29258"
                           zFract="0.28067168"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6920"
                           xFract="0.47541786"
                           y3="2.14495"
                           yFract="0.27620464"
                           z3="9.65201"
                           zFract="0.37147976"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7385"
                           xFract="0.48140565"
                           y3="5.95123"
                           yFract="0.7663383"
                           z3="9.79766"
                           zFract="0.37708543"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.74503"
                           xFract="0.99732545"
                           y3="2.10336"
                           yFract="0.27084911"
                           z3="9.67994"
                           zFract="0.37255471"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08672"
                           xFract="0.01116691"
                           y3="5.85321"
                           yFract="0.75371629"
                           z3="9.99805"
                           zFract="0.3847979"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01265"
                           xFract="0.25916841"
                           y3="2.1852"
                           yFract="0.28138762"
                           z3="5.61588"
                           zFract="0.21614003"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83347"
                           xFract="0.23609544"
                           y3="5.83795"
                           yFract="0.75175127"
                           z3="5.32423"
                           zFract="0.20491521"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68447"
                           xFract="0.73198769"
                           y3="2.03781"
                           yFract="0.26240825"
                           z3="5.62627"
                           zFract="0.21653992"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.61537"
                           xFract="0.7230897"
                           y3="5.86184"
                           yFract="0.75482758"
                           z3="5.52605"
                           zFract="0.21268272"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92301"
                           xFract="0.50516495"
                           y3="3.88397"
                           yFract="0.50013778"
                           z3="5.36077"
                           zFract="0.20632154"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77051"
                           xFract="0.48552757"
                           y3="0.04451"
                           yFract="0.00573154"
                           z3="5.58179"
                           zFract="0.214828"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00429"
                           xFract="0.00055242"
                           y3="3.85045"
                           yFract="0.49582142"
                           z3="5.32428"
                           zFract="0.20491714"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02221"
                           xFract="0.00285998"
                           y3="0.08064"
                           yFract="0.01038399"
                           z3="5.50454"
                           zFract="0.21185486"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00965"
                           xFract="0.2587821"
                           y3="2.24361"
                           yFract="0.28890906"
                           z3="8.21756"
                           zFract="0.31627166"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93514"
                           xFract="0.24918746"
                           y3="5.84646"
                           yFract="0.7528471"
                           z3="8.22589"
                           zFract="0.31659226"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7521"
                           xFract="0.74069639"
                           y3="2.06969"
                           yFract="0.26651343"
                           z3="8.5823"
                           zFract="0.33030951"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75908"
                           xFract="0.7415952"
                           y3="6.59121"
                           yFract="0.84874836"
                           z3="10.19845"
                           zFract="0.39251076"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98495"
                           xFract="0.51314095"
                           y3="4.27197"
                           yFract="0.55010044"
                           z3="8.18051"
                           zFract="0.3148457"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69419"
                           xFract="0.47569986"
                           y3="0.25028"
                           yFract="0.03222849"
                           z3="8.46586"
                           zFract="0.32582805"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51162"
                           xFract="0.96726931"
                           y3="4.27341"
                           yFract="0.55028587"
                           z3="8.34311"
                           zFract="0.32110374"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18896"
                           xFract="0.02433233"
                           y3="7.74058"
                           yFract="0.99675243"
                           z3="8.57884"
                           zFract="0.33017635"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.99335"
                           xFract="0.25668315"
                           y3="1.81612"
                           yFract="0.23386129"
                           z3="10.90129"
                           zFract="0.41956117"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01063"
                           xFract="0.25890829"
                           y3="5.98587"
                           yFract="0.77079889"
                           z3="11.18559"
                           zFract="0.43050311"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87505"
                           xFract="0.49898916"
                           y3="3.91231"
                           yFract="0.50378712"
                           z3="10.87242"
                           zFract="0.41845004"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03171"
                           xFract="0.00408329"
                           y3="4.04355"
                           yFract="0.52068686"
                           z3="11.20027"
                           zFract="0.4310681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02067"
                           xFract="0.26020114"
                           y3="3.83167"
                           yFract="0.49340313"
                           z3="11.55256"
                           zFract="0.44462679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90586"
                           xFract="0.24541709"
                           y3="4.01048"
                           yFract="0.51642844"
                           z3="6.81218"
                           zFract="0.26218238"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93777"
                           xFract="0.24952613"
                           y3="7.71427"
                           yFract="0.9933645"
                           z3="6.83851"
                           zFract="0.26319575"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.71798"
                           xFract="0.73630276"
                           y3="4.01285"
                           yFract="0.51673363"
                           z3="6.77279"
                           zFract="0.26066637"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74709"
                           xFract="0.74005125"
                           y3="0.13912"
                           yFract="0.01791445"
                           z3="7.29393"
                           zFract="0.28072364"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69225"
                           xFract="0.47545005"
                           y3="2.14469"
                           yFract="0.27617116"
                           z3="9.65137"
                           zFract="0.37145513"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73819"
                           xFract="0.48136573"
                           y3="5.95281"
                           yFract="0.76654176"
                           z3="9.79681"
                           zFract="0.37705272"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.74698"
                           xFract="0.99757655"
                           y3="2.10262"
                           yFract="0.27075382"
                           z3="9.68078"
                           zFract="0.37258704"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08734"
                           xFract="0.01124675"
                           y3="5.84993"
                           yFract="0.75329393"
                           z3="9.99877"
                           zFract="0.38482561"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01535"
                           xFract="0.25951608"
                           y3="2.17887"
                           yFract="0.28057251"
                           z3="5.61721"
                           zFract="0.21619122"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83929"
                           xFract="0.23684488"
                           y3="5.83867"
                           yFract="0.75184398"
                           z3="5.31306"
                           zFract="0.20448531"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68332"
                           xFract="0.7318396"
                           y3="2.03904"
                           yFract="0.26256664"
                           z3="5.6279"
                           zFract="0.21660265"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.61155"
                           xFract="0.7225978"
                           y3="5.86308"
                           yFract="0.75498725"
                           z3="5.51618"
                           zFract="0.21230285"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92076"
                           xFract="0.50487522"
                           y3="3.88638"
                           yFract="0.50044812"
                           z3="5.36019"
                           zFract="0.20629922"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76905"
                           xFract="0.48533957"
                           y3="0.04949"
                           yFract="0.00637281"
                           z3="5.5922"
                           zFract="0.21522865"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01376"
                           xFract="0.00177187"
                           y3="3.84956"
                           yFract="0.49570682"
                           z3="5.31861"
                           zFract="0.20469891"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02239"
                           xFract="0.00288315"
                           y3="0.08279"
                           yFract="0.01066085"
                           z3="5.50988"
                           zFract="0.21206038"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00916"
                           xFract="0.258719"
                           y3="2.24025"
                           yFract="0.2884764"
                           z3="8.22493"
                           zFract="0.31655531"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93757"
                           xFract="0.24950037"
                           y3="5.84448"
                           yFract="0.75259213"
                           z3="8.22223"
                           zFract="0.31645139"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75164"
                           xFract="0.74063715"
                           y3="2.06973"
                           yFract="0.26651858"
                           z3="8.5829"
                           zFract="0.33033261"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75905"
                           xFract="0.74159134"
                           y3="6.59226"
                           yFract="0.84888357"
                           z3="10.18868"
                           zFract="0.39213474"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98972"
                           xFract="0.51375518"
                           y3="4.27105"
                           yFract="0.54998197"
                           z3="8.17693"
                           zFract="0.31470792"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68655"
                           xFract="0.47471606"
                           y3="0.24663"
                           yFract="0.03175848"
                           z3="8.47495"
                           zFract="0.3261779"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.51912"
                           xFract="0.96823508"
                           y3="4.2673"
                           yFract="0.54949909"
                           z3="8.34003"
                           zFract="0.3209852"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18639"
                           xFract="0.02400139"
                           y3="7.73991"
                           yFract="0.99666615"
                           z3="8.5805"
                           zFract="0.33024024"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.98601"
                           xFract="0.25573798"
                           y3="1.82195"
                           yFract="0.23461202"
                           z3="10.90127"
                           zFract="0.4195604"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00971"
                           xFract="0.25878982"
                           y3="5.99317"
                           yFract="0.77173891"
                           z3="11.18431"
                           zFract="0.43045384"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88128"
                           xFract="0.49979139"
                           y3="3.92632"
                           yFract="0.50559118"
                           z3="10.87919"
                           zFract="0.4187106"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03343"
                           xFract="0.00430477"
                           y3="4.0455"
                           yFract="0.52093796"
                           z3="11.19403"
                           zFract="0.43082794"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01985"
                           xFract="0.26009555"
                           y3="3.83093"
                           yFract="0.49330784"
                           z3="11.55586"
                           zFract="0.4447538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90304"
                           xFract="0.24505395"
                           y3="4.01372"
                           yFract="0.51684566"
                           z3="6.81377"
                           zFract="0.26224358"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93878"
                           xFract="0.24965618"
                           y3="7.71425"
                           yFract="0.99336192"
                           z3="6.8353"
                           zFract="0.26307221"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72097"
                           xFract="0.73668778"
                           y3="4.01263"
                           yFract="0.5167053"
                           z3="6.77122"
                           zFract="0.26060594"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74658"
                           xFract="0.73998558"
                           y3="0.14387"
                           yFract="0.0185261"
                           z3="7.29517"
                           zFract="0.28077136"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6925"
                           xFract="0.47548224"
                           y3="2.14447"
                           yFract="0.27614283"
                           z3="9.65069"
                           zFract="0.37142896"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73782"
                           xFract="0.48131809"
                           y3="5.95434"
                           yFract="0.76673878"
                           z3="9.79598"
                           zFract="0.37702078"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.74904"
                           xFract="0.99784182"
                           y3="2.10194"
                           yFract="0.27066625"
                           z3="9.68165"
                           zFract="0.37262052"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08798"
                           xFract="0.01132916"
                           y3="5.84659"
                           yFract="0.75286384"
                           z3="9.99946"
                           zFract="0.38485217"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01775"
                           xFract="0.25982513"
                           y3="2.17154"
                           yFract="0.27962863"
                           z3="5.61799"
                           zFract="0.21622124"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84548"
                           xFract="0.23764197"
                           y3="5.83946"
                           yFract="0.75194571"
                           z3="5.30272"
                           zFract="0.20408735"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68257"
                           xFract="0.73174303"
                           y3="2.04009"
                           yFract="0.26270185"
                           z3="5.62973"
                           zFract="0.21667308"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60849"
                           xFract="0.72220377"
                           y3="5.86432"
                           yFract="0.75514693"
                           z3="5.50685"
                           zFract="0.21194376"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91813"
                           xFract="0.50453656"
                           y3="3.88913"
                           yFract="0.50080224"
                           z3="5.36003"
                           zFract="0.20629306"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76743"
                           xFract="0.48513096"
                           y3="0.05435"
                           yFract="0.00699864"
                           z3="5.60271"
                           zFract="0.21563315"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02291"
                           xFract="0.00295011"
                           y3="3.84898"
                           yFract="0.49563213"
                           z3="5.3137"
                           zFract="0.20450994"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02263"
                           xFract="0.00291406"
                           y3="0.08483"
                           yFract="0.01092354"
                           z3="5.51556"
                           zFract="0.21227899"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00805"
                           xFract="0.25857606"
                           y3="2.23704"
                           yFract="0.28806305"
                           z3="8.23234"
                           zFract="0.3168405"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94019"
                           xFract="0.24983775"
                           y3="5.84262"
                           yFract="0.75235262"
                           z3="8.21876"
                           zFract="0.31631784"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75088"
                           xFract="0.74053929"
                           y3="2.06966"
                           yFract="0.26650957"
                           z3="8.58329"
                           zFract="0.33034762"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75893"
                           xFract="0.74157588"
                           y3="6.59345"
                           yFract="0.8490368"
                           z3="10.17847"
                           zFract="0.39174178"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99483"
                           xFract="0.5144132"
                           y3="4.27017"
                           yFract="0.54986865"
                           z3="8.17327"
                           zFract="0.31456706"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67899"
                           xFract="0.47374256"
                           y3="0.24194"
                           yFract="0.03115455"
                           z3="8.48419"
                           zFract="0.32653353"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.52654"
                           xFract="0.96919055"
                           y3="4.26106"
                           yFract="0.54869556"
                           z3="8.33656"
                           zFract="0.32085165"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18334"
                           xFract="0.02360864"
                           y3="7.73935"
                           yFract="0.99659404"
                           z3="8.5820"
                           zFract="0.33029797"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.97853"
                           xFract="0.25477478"
                           y3="1.82814"
                           yFract="0.2354091"
                           z3="10.90193"
                           zFract="0.4195858"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00889"
                           xFract="0.25868423"
                           y3="6.00033"
                           yFract="0.7726609"
                           z3="11.18273"
                           zFract="0.43039303"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88743"
                           xFract="0.50058333"
                           y3="3.94076"
                           yFract="0.50745062"
                           z3="10.88655"
                           zFract="0.41899387"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03557"
                           xFract="0.00458034"
                           y3="4.04715"
                           yFract="0.52115043"
                           z3="11.1878"
                           zFract="0.43058816"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01895"
                           xFract="0.25997965"
                           y3="3.83025"
                           yFract="0.49322027"
                           z3="11.55903"
                           zFract="0.4448758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90019"
                           xFract="0.24468696"
                           y3="4.01697"
                           yFract="0.51726416"
                           z3="6.81541"
                           zFract="0.2623067"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93976"
                           xFract="0.24978238"
                           y3="7.71433"
                           yFract="0.99337222"
                           z3="6.83208"
                           zFract="0.26294828"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72403"
                           xFract="0.73708182"
                           y3="4.01229"
                           yFract="0.51666152"
                           z3="6.76962"
                           zFract="0.26054436"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74611"
                           xFract="0.73992506"
                           y3="0.14872"
                           yFract="0.01915063"
                           z3="7.29629"
                           zFract="0.28081447"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69276"
                           xFract="0.47551572"
                           y3="2.14432"
                           yFract="0.27612352"
                           z3="9.64998"
                           zFract="0.37140163"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7374"
                           xFract="0.481264"
                           y3="5.95582"
                           yFract="0.76692936"
                           z3="9.79515"
                           zFract="0.37698883"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.75122"
                           xFract="0.99812254"
                           y3="2.10133"
                           yFract="0.27058771"
                           z3="9.68254"
                           zFract="0.37265478"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08867"
                           xFract="0.01141801"
                           y3="5.84318"
                           yFract="0.75242473"
                           z3="10.00011"
                           zFract="0.38487719"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01984"
                           xFract="0.26009426"
                           y3="2.16323"
                           yFract="0.27855855"
                           z3="5.61825"
                           zFract="0.21623125"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85202"
                           xFract="0.23848412"
                           y3="5.84029"
                           yFract="0.75205259"
                           z3="5.29327"
                           zFract="0.20372365"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68222"
                           xFract="0.73169796"
                           y3="2.04099"
                           yFract="0.26281774"
                           z3="5.63178"
                           zFract="0.21675198"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60622"
                           xFract="0.72191146"
                           y3="5.86555"
                           yFract="0.75530531"
                           z3="5.4981"
                           zFract="0.211607"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91512"
                           xFract="0.50414896"
                           y3="3.89221"
                           yFract="0.50119885"
                           z3="5.36033"
                           zFract="0.2063046"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76569"
                           xFract="0.4849069"
                           y3="0.05904"
                           yFract="0.00760257"
                           z3="5.61332"
                           zFract="0.2160415"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03171"
                           xFract="0.00408329"
                           y3="3.84873"
                           yFract="0.49559994"
                           z3="5.30958"
                           zFract="0.20435137"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0229"
                           xFract="0.00294883"
                           y3="0.08674"
                           yFract="0.01116949"
                           z3="5.52157"
                           zFract="0.2125103"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00634"
                           xFract="0.25835587"
                           y3="2.23401"
                           yFract="0.28767287"
                           z3="8.23978"
                           zFract="0.31712685"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94299"
                           xFract="0.25019831"
                           y3="5.84087"
                           yFract="0.75212728"
                           z3="8.21546"
                           zFract="0.31619084"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7498"
                           xFract="0.74040022"
                           y3="2.0695"
                           yFract="0.26648896"
                           z3="8.58344"
                           zFract="0.33035339"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75875"
                           xFract="0.74155271"
                           y3="6.59479"
                           yFract="0.84920935"
                           z3="10.16784"
                           zFract="0.39133266"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00026"
                           xFract="0.51511242"
                           y3="4.26931"
                           yFract="0.54975791"
                           z3="8.16955"
                           zFract="0.31442388"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67154"
                           xFract="0.47278323"
                           y3="0.23622"
                           yFract="0.03041799"
                           z3="8.4936"
                           zFract="0.32689569"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.53388"
                           xFract="0.97013572"
                           y3="4.25469"
                           yFract="0.5478753"
                           z3="8.33269"
                           zFract="0.3207027"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17978"
                           xFract="0.02315022"
                           y3="7.7389"
                           yFract="0.99653609"
                           z3="8.58332"
                           zFract="0.33034877"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.97097"
                           xFract="0.25380128"
                           y3="1.83468"
                           yFract="0.23625126"
                           z3="10.90328"
                           zFract="0.41963776"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00815"
                           xFract="0.25858894"
                           y3="6.00734"
                           yFract="0.77356357"
                           z3="11.18086"
                           zFract="0.43032106"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89346"
                           xFract="0.50135981"
                           y3="3.95552"
                           yFract="0.50935126"
                           z3="10.89448"
                           zFract="0.41929907"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03814"
                           xFract="0.00491128"
                           y3="4.04849"
                           yFract="0.52132298"
                           z3="11.18161"
                           zFract="0.43034993"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01795"
                           xFract="0.25985088"
                           y3="3.82962"
                           yFract="0.49313915"
                           z3="11.56208"
                           zFract="0.44499319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8973"
                           xFract="0.24431482"
                           y3="4.02024"
                           yFract="0.51768524"
                           z3="6.81709"
                           zFract="0.26237136"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9407"
                           xFract="0.24990342"
                           y3="7.7145"
                           yFract="0.99339411"
                           z3="6.82887"
                           zFract="0.26282474"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.72717"
                           xFract="0.73748616"
                           y3="4.01184"
                           yFract="0.51660357"
                           z3="6.76801"
                           zFract="0.2604824"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74567"
                           xFract="0.7398684"
                           y3="0.15367"
                           yFract="0.01978805"
                           z3="7.29731"
                           zFract="0.28085373"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6930"
                           xFract="0.47554663"
                           y3="2.14424"
                           yFract="0.27611321"
                           z3="9.64923"
                           zFract="0.37137276"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73693"
                           xFract="0.48120348"
                           y3="5.95725"
                           yFract="0.7671135"
                           z3="9.79434"
                           zFract="0.37695766"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.75352"
                           xFract="0.99841871"
                           y3="2.10079"
                           yFract="0.27051817"
                           z3="9.68347"
                           zFract="0.37269057"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0894"
                           xFract="0.01151201"
                           y3="5.83971"
                           yFract="0.7519779"
                           z3="10.00073"
                           zFract="0.38490105"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02162"
                           xFract="0.26032347"
                           y3="2.15398"
                           yFract="0.27736743"
                           z3="5.61803"
                           zFract="0.21622278"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85886"
                           xFract="0.23936491"
                           y3="5.84118"
                           yFract="0.75216719"
                           z3="5.28478"
                           zFract="0.20339689"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68229"
                           xFract="0.73170697"
                           y3="2.04175"
                           yFract="0.2629156"
                           z3="5.63404"
                           zFract="0.21683896"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60479"
                           xFract="0.72172732"
                           y3="5.86677"
                           yFract="0.75546241"
                           z3="5.48994"
                           zFract="0.21129294"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91174"
                           xFract="0.50371372"
                           y3="3.89559"
                           yFract="0.50163409"
                           z3="5.36108"
                           zFract="0.20633347"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76387"
                           xFract="0.48467254"
                           y3="0.06355"
                           yFract="0.00818332"
                           z3="5.62397"
                           zFract="0.21645139"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04016"
                           xFract="0.00517139"
                           y3="3.84883"
                           yFract="0.49561282"
                           z3="5.30629"
                           zFract="0.20422475"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0232"
                           xFract="0.00298746"
                           y3="0.08853"
                           yFract="0.01139998"
                           z3="5.52789"
                           zFract="0.21275354"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00403"
                           xFract="0.25805841"
                           y3="2.23122"
                           yFract="0.28731361"
                           z3="8.24719"
                           zFract="0.31741204"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94597"
                           xFract="0.25058204"
                           y3="5.83921"
                           yFract="0.75191352"
                           z3="8.21231"
                           zFract="0.3160696"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74837"
                           xFract="0.74021608"
                           y3="2.06924"
                           yFract="0.26645548"
                           z3="8.58338"
                           zFract="0.33035108"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75853"
                           xFract="0.74152438"
                           y3="6.59627"
                           yFract="0.84939993"
                           z3="10.15676"
                           zFract="0.39090622"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00601"
                           xFract="0.51585284"
                           y3="4.26848"
                           yFract="0.54965103"
                           z3="8.16578"
                           zFract="0.31427879"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66422"
                           xFract="0.47184063"
                           y3="0.2295"
                           yFract="0.02955265"
                           z3="8.5032"
                           zFract="0.32726517"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.54113"
                           xFract="0.9710693"
                           y3="4.24819"
                           yFract="0.5470383"
                           z3="8.32839"
                           zFract="0.32053721"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17573"
                           xFract="0.02262871"
                           y3="7.73855"
                           yFract="0.99649102"
                           z3="8.58446"
                           zFract="0.33039265"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9634"
                           xFract="0.2528265"
                           y3="1.84158"
                           yFract="0.23713977"
                           z3="10.90533"
                           zFract="0.41971666"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00748"
                           xFract="0.25850267"
                           y3="6.01421"
                           yFract="0.77444822"
                           z3="11.1787"
                           zFract="0.43023793"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89933"
                           xFract="0.50211569"
                           y3="3.97051"
                           yFract="0.51128152"
                           z3="10.90291"
                           zFract="0.41962352"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04111"
                           xFract="0.00529372"
                           y3="4.0495"
                           yFract="0.52145304"
                           z3="11.1755"
                           zFract="0.43011477"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01687"
                           xFract="0.25971181"
                           y3="3.82905"
                           yFract="0.49306575"
                           z3="11.56501"
                           zFract="0.44510596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89438"
                           xFract="0.24393881"
                           y3="4.02352"
                           yFract="0.5181076"
                           z3="6.81882"
                           zFract="0.26243794"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94159"
                           xFract="0.25001803"
                           y3="7.71477"
                           yFract="0.99342888"
                           z3="6.82567"
                           zFract="0.26270158"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73039"
                           xFract="0.7379008"
                           y3="4.01126"
                           yFract="0.51652888"
                           z3="6.76637"
                           zFract="0.26041928"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74526"
                           xFract="0.7398156"
                           y3="0.15872"
                           yFract="0.02043833"
                           z3="7.29823"
                           zFract="0.28088913"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69325"
                           xFract="0.47557882"
                           y3="2.14424"
                           yFract="0.27611321"
                           z3="9.64846"
                           zFract="0.37134313"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7364"
                           xFract="0.48113523"
                           y3="5.95863"
                           yFract="0.7672912"
                           z3="9.79354"
                           zFract="0.37692687"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.75594"
                           xFract="0.99873033"
                           y3="2.10031"
                           yFract="0.27045636"
                           z3="9.68442"
                           zFract="0.37272713"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09016"
                           xFract="0.01160988"
                           y3="5.83618"
                           yFract="0.75152335"
                           z3="10.0013"
                           zFract="0.38492299"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02308"
                           xFract="0.26051147"
                           y3="2.14384"
                           yFract="0.27606171"
                           z3="5.61733"
                           zFract="0.21619584"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86596"
                           xFract="0.24027917"
                           y3="5.84212"
                           yFract="0.75228824"
                           z3="5.27729"
                           zFract="0.20310862"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6828"
                           xFract="0.73177264"
                           y3="2.04239"
                           yFract="0.26299802"
                           z3="5.63649"
                           zFract="0.21693326"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60422"
                           xFract="0.72165392"
                           y3="5.86796"
                           yFract="0.75561565"
                           z3="5.48239"
                           zFract="0.21100236"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90799"
                           xFract="0.50323083"
                           y3="3.89924"
                           yFract="0.5021041"
                           z3="5.36231"
                           zFract="0.20638081"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7620"
                           xFract="0.48443174"
                           y3="0.06789"
                           yFract="0.00874218"
                           z3="5.63465"
                           zFract="0.21686244"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04825"
                           xFract="0.00621314"
                           y3="3.84928"
                           yFract="0.49567076"
                           z3="5.30384"
                           zFract="0.20413046"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02351"
                           xFract="0.00302738"
                           y3="0.09019"
                           yFract="0.01161374"
                           z3="5.53451"
                           zFract="0.21300832"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00112"
                           xFract="0.25768369"
                           y3="2.22867"
                           yFract="0.28698524"
                           z3="8.25453"
                           zFract="0.31769453"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9491"
                           xFract="0.25098509"
                           y3="5.83763"
                           yFract="0.75171006"
                           z3="8.20931"
                           zFract="0.31595414"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74658"
                           xFract="0.73998558"
                           y3="2.06891"
                           yFract="0.26641299"
                           z3="8.5831"
                           zFract="0.3303403"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75832"
                           xFract="0.74149733"
                           y3="6.59791"
                           yFract="0.84961112"
                           z3="10.14525"
                           zFract="0.39046323"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01205"
                           xFract="0.51663061"
                           y3="4.26768"
                           yFract="0.54954802"
                           z3="8.16197"
                           zFract="0.31413215"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65703"
                           xFract="0.47091478"
                           y3="0.22185"
                           yFract="0.02856757"
                           z3="8.51298"
                           zFract="0.32764158"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.54831"
                           xFract="0.97199387"
                           y3="4.24153"
                           yFract="0.54618069"
                           z3="8.32364"
                           zFract="0.32035439"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17118"
                           xFract="0.0220428"
                           y3="7.73828"
                           yFract="0.99645626"
                           z3="8.58541"
                           zFract="0.33042921"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.95588"
                           xFract="0.25185815"
                           y3="1.84885"
                           yFract="0.23807592"
                           z3="10.90811"
                           zFract="0.41982365"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00685"
                           xFract="0.25842154"
                           y3="6.02094"
                           yFract="0.77531484"
                           z3="11.17625"
                           zFract="0.43014363"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90499"
                           xFract="0.50284452"
                           y3="3.98565"
                           yFract="0.51323109"
                           z3="10.9118"
                           zFract="0.41996567"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04447"
                           xFract="0.00572639"
                           y3="4.05014"
                           yFract="0.52153545"
                           z3="11.16947"
                           zFract="0.42988269"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01572"
                           xFract="0.25956373"
                           y3="3.82855"
                           yFract="0.49300136"
                           z3="11.5678"
                           zFract="0.44521334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89143"
                           xFract="0.24355894"
                           y3="4.0268"
                           yFract="0.51852996"
                           z3="6.8206"
                           zFract="0.26250645"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94244"
                           xFract="0.25012748"
                           y3="7.71514"
                           yFract="0.99347653"
                           z3="6.82247"
                           zFract="0.26257842"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73368"
                           xFract="0.73832445"
                           y3="4.01057"
                           yFract="0.51644003"
                           z3="6.76471"
                           zFract="0.26035539"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74488"
                           xFract="0.73976667"
                           y3="0.16387"
                           yFract="0.0211015"
                           z3="7.29904"
                           zFract="0.28092031"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69348"
                           xFract="0.47560844"
                           y3="2.14431"
                           yFract="0.27612223"
                           z3="9.64767"
                           zFract="0.37131272"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73582"
                           xFract="0.48106055"
                           y3="5.95996"
                           yFract="0.76746246"
                           z3="9.79275"
                           zFract="0.37689646"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.75848"
                           xFract="0.99905741"
                           y3="2.0999"
                           yFract="0.27040356"
                           z3="9.68539"
                           zFract="0.37276447"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09096"
                           xFract="0.0117129"
                           y3="5.83258"
                           yFract="0.75105977"
                           z3="10.00183"
                           zFract="0.38494339"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.0242"
                           xFract="0.2606557"
                           y3="2.13285"
                           yFract="0.27464653"
                           z3="5.61617"
                           zFract="0.21615119"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87327"
                           xFract="0.24122048"
                           y3="5.84312"
                           yFract="0.75241701"
                           z3="5.27085"
                           zFract="0.20286076"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68376"
                           xFract="0.73189626"
                           y3="2.04292"
                           yFract="0.26306626"
                           z3="5.63915"
                           zFract="0.21703563"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60456"
                           xFract="0.7216977"
                           y3="5.8691"
                           yFract="0.75576245"
                           z3="5.47548"
                           zFract="0.21073642"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90388"
                           xFract="0.50270159"
                           y3="3.90314"
                           yFract="0.5026063"
                           z3="5.36402"
                           zFract="0.20644662"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76014"
                           xFract="0.48419223"
                           y3="0.07202"
                           yFract="0.009274"
                           z3="5.64532"
                           zFract="0.2172731"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05597"
                           xFract="0.00720724"
                           y3="3.8501"
                           yFract="0.49577635"
                           z3="5.30225"
                           zFract="0.20406926"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02379"
                           xFract="0.00306343"
                           y3="0.09172"
                           yFract="0.01181076"
                           z3="5.54139"
                           zFract="0.21327311"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99762"
                           xFract="0.257233"
                           y3="2.2264"
                           yFract="0.28669294"
                           z3="8.26179"
                           zFract="0.31797395"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95237"
                           xFract="0.25140617"
                           y3="5.83612"
                           yFract="0.75151562"
                           z3="8.20644"
                           zFract="0.31584368"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7444"
                           xFract="0.73970486"
                           y3="2.06851"
                           yFract="0.26636148"
                           z3="8.58261"
                           zFract="0.33032145"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75813"
                           xFract="0.74147287"
                           y3="6.59967"
                           yFract="0.84983775"
                           z3="10.13332"
                           zFract="0.39000408"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01838"
                           xFract="0.51744572"
                           y3="4.26688"
                           yFract="0.549445"
                           z3="8.15812"
                           zFract="0.31398397"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65003"
                           xFract="0.47001339"
                           y3="0.21332"
                           yFract="0.02746916"
                           z3="8.52295"
                           zFract="0.32802529"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.55541"
                           xFract="0.97290814"
                           y3="4.23472"
                           yFract="0.54530377"
                           z3="8.31842"
                           zFract="0.32015349"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16613"
                           xFract="0.02139252"
                           y3="7.73811"
                           yFract="0.99643437"
                           z3="8.58618"
                           zFract="0.33045885"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94849"
                           xFract="0.25090654"
                           y3="1.85651"
                           yFract="0.2390623"
                           z3="10.91161"
                           zFract="0.41995836"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00625"
                           xFract="0.25834428"
                           y3="6.02752"
                           yFract="0.77616215"
                           z3="11.17351"
                           zFract="0.43003818"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91044"
                           xFract="0.50354632"
                           y3="4.00086"
                           yFract="0.51518968"
                           z3="10.92112"
                           zFract="0.42032437"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04822"
                           xFract="0.00620928"
                           y3="4.05041"
                           yFract="0.52157022"
                           z3="11.16357"
                           zFract="0.42965562"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01451"
                           xFract="0.25940792"
                           y3="3.82811"
                           yFract="0.49294471"
                           z3="11.57047"
                           zFract="0.4453161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88845"
                           xFract="0.2431752"
                           y3="4.03009"
                           yFract="0.51895362"
                           z3="6.82242"
                           zFract="0.26257649"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94324"
                           xFract="0.2502305"
                           y3="7.71561"
                           yFract="0.99353705"
                           z3="6.81928"
                           zFract="0.26245564"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.73705"
                           xFract="0.7387584"
                           y3="4.00976"
                           yFract="0.51633573"
                           z3="6.76302"
                           zFract="0.26029035"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74453"
                           xFract="0.7397216"
                           y3="0.16912"
                           yFract="0.02177754"
                           z3="7.29975"
                           zFract="0.28094763"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6937"
                           xFract="0.47563677"
                           y3="2.14448"
                           yFract="0.27614412"
                           z3="9.64686"
                           zFract="0.37128155"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73519"
                           xFract="0.48097942"
                           y3="5.96125"
                           yFract="0.76762858"
                           z3="9.79198"
                           zFract="0.37686683"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.76115"
                           xFract="0.99940122"
                           y3="2.09954"
                           yFract="0.27035721"
                           z3="9.68638"
                           zFract="0.37280257"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09179"
                           xFract="0.01181977"
                           y3="5.82894"
                           yFract="0.75059105"
                           z3="10.0023"
                           zFract="0.38496147"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.0250"
                           xFract="0.26075871"
                           y3="2.12108"
                           yFract="0.27313091"
                           z3="5.61458"
                           zFract="0.21609"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88074"
                           xFract="0.24218239"
                           y3="5.84418"
                           yFract="0.7525535"
                           z3="5.26551"
                           zFract="0.20265524"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68518"
                           xFract="0.73207912"
                           y3="2.04336"
                           yFract="0.26312292"
                           z3="5.64197"
                           zFract="0.21714417"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60583"
                           xFract="0.72186124"
                           y3="5.87017"
                           yFract="0.75590023"
                           z3="5.46926"
                           zFract="0.21049702"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8994"
                           xFract="0.5021247"
                           y3="3.90724"
                           yFract="0.50313426"
                           z3="5.36621"
                           zFract="0.20653091"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75834"
                           xFract="0.48396044"
                           y3="0.07594"
                           yFract="0.00977877"
                           z3="5.65592"
                           zFract="0.21768106"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06328"
                           xFract="0.00814855"
                           y3="3.85129"
                           yFract="0.49592959"
                           z3="5.30155"
                           zFract="0.20404232"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02403"
                           xFract="0.00309434"
                           y3="0.09309"
                           yFract="0.01198717"
                           z3="5.54852"
                           zFract="0.21354753"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99358"
                           xFract="0.25671277"
                           y3="2.22444"
                           yFract="0.28644055"
                           z3="8.26891"
                           zFract="0.31824798"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95576"
                           xFract="0.25184269"
                           y3="5.83467"
                           yFract="0.7513289"
                           z3="8.20368"
                           zFract="0.31573746"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74183"
                           xFract="0.73937392"
                           y3="2.06806"
                           yFract="0.26630354"
                           z3="8.58194"
                           zFract="0.33029566"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75801"
                           xFract="0.74145742"
                           y3="6.60155"
                           yFract="0.85007984"
                           z3="10.12097"
                           zFract="0.38952876"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02497"
                           xFract="0.51829432"
                           y3="4.26607"
                           yFract="0.5493407"
                           z3="8.15429"
                           zFract="0.31383657"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64324"
                           xFract="0.46913905"
                           y3="0.20399"
                           yFract="0.02626774"
                           z3="8.53309"
                           zFract="0.32841556"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56242"
                           xFract="0.97381081"
                           y3="4.22776"
                           yFract="0.54440753"
                           z3="8.3127"
                           zFract="0.31993334"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16061"
                           xFract="0.02068171"
                           y3="7.73804"
                           yFract="0.99642535"
                           z3="8.58676"
                           zFract="0.33048117"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94129"
                           xFract="0.2499794"
                           y3="1.86457"
                           yFract="0.24010018"
                           z3="10.91583"
                           zFract="0.42012077"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00565"
                           xFract="0.25826702"
                           y3="6.03396"
                           yFract="0.77699142"
                           z3="11.17048"
                           zFract="0.42992156"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91561"
                           xFract="0.50421206"
                           y3="4.01604"
                           yFract="0.5171444"
                           z3="10.93083"
                           zFract="0.42069808"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05235"
                           xFract="0.0067411"
                           y3="4.05027"
                           yFract="0.52155219"
                           z3="11.15783"
                           zFract="0.4294347"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01324"
                           xFract="0.25924438"
                           y3="3.82774"
                           yFract="0.49289706"
                           z3="11.57301"
                           zFract="0.44541385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88545"
                           xFract="0.24278889"
                           y3="4.03336"
                           yFract="0.51937469"
                           z3="6.82428"
                           zFract="0.26264808"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94398"
                           xFract="0.25032579"
                           y3="7.71618"
                           yFract="0.99361045"
                           z3="6.81612"
                           zFract="0.26233402"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74049"
                           xFract="0.73920137"
                           y3="4.00884"
                           yFract="0.51621726"
                           z3="6.76131"
                           zFract="0.26022453"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74421"
                           xFract="0.73968039"
                           y3="0.17445"
                           yFract="0.02246388"
                           z3="7.30036"
                           zFract="0.28097111"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69391"
                           xFract="0.47566381"
                           y3="2.14474"
                           yFract="0.2761776"
                           z3="9.64604"
                           zFract="0.37124999"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73451"
                           xFract="0.48089186"
                           y3="5.96248"
                           yFract="0.76778696"
                           z3="9.79122"
                           zFract="0.37683758"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="7.76393"
                           xFract="0.9997592"
                           y3="2.09924"
                           yFract="0.27031858"
                           z3="9.6874"
                           zFract="0.37284182"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09266"
                           xFract="0.0119318"
                           y3="5.82526"
                           yFract="0.75011718"
                           z3="10.00272"
                           zFract="0.38497764"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02544"
                           xFract="0.26081537"
                           y3="2.10859"
                           yFract="0.27152257"
                           z3="5.61257"
                           zFract="0.21601264"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88832"
                           xFract="0.24315846"
                           y3="5.84532"
                           yFract="0.7527003"
                           z3="5.26132"
                           zFract="0.20249398"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68707"
                           xFract="0.73232249"
                           y3="2.04373"
                           yFract="0.26317057"
                           z3="5.64495"
                           zFract="0.21725886"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.60807"
                           xFract="0.72214968"
                           y3="5.87116"
                           yFract="0.75602771"
                           z3="5.46375"
                           zFract="0.21028496"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89458"
                           xFract="0.50150403"
                           y3="3.91153"
                           yFract="0.50368668"
                           z3="5.3689"
                           zFract="0.20663444"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75665"
                           xFract="0.48374282"
                           y3="0.07964"
                           yFract="0.01025522"
                           z3="5.66639"
                           zFract="0.21808403"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07016"
                           xFract="0.00903448"
                           y3="3.85284"
                           yFract="0.49612918"
                           z3="5.30176"
                           zFract="0.2040504"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0242"
                           xFract="0.00311623"
                           y3="0.0943"
                           yFract="0.01214299"
                           z3="5.55587"
                           zFract="0.21383041"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98904"
                           xFract="0.25612815"
                           y3="2.2228"
                           yFract="0.28622936"
                           z3="8.27588"
                           zFract="0.31851624"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95923"
                           xFract="0.25228953"
                           y3="5.83327"
                           yFract="0.75114863"
                           z3="8.20102"
                           zFract="0.31563508"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73883"
                           xFract="0.73898761"
                           y3="2.06758"
                           yFract="0.26624173"
                           z3="8.5811"
                           zFract="0.33026333"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75798"
                           xFract="0.74145355"
                           y3="6.60356"
                           yFract="0.85033866"
                           z3="10.10822"
                           zFract="0.38903805"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03179"
                           xFract="0.51917253"
                           y3="4.26525"
                           yFract="0.54923511"
                           z3="8.15048"
                           zFract="0.31368993"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63669"
                           xFract="0.4682956"
                           y3="0.19393"
                           yFract="0.02497231"
                           z3="8.54341"
                           zFract="0.32881274"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56934"
                           xFract="0.9747019"
                           y3="4.22066"
                           yFract="0.54349327"
                           z3="8.30648"
                           zFract="0.31969395"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15464"
                           xFract="0.01991295"
                           y3="7.73806"
                           yFract="0.99642793"
                           z3="8.58716"
                           zFract="0.33049656"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.93434"
                           xFract="0.24908445"
                           y3="1.87303"
                           yFract="0.24118957"
                           z3="10.92079"
                           zFract="0.42031167"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00503"
                           xFract="0.25818718"
                           y3="6.04024"
                           yFract="0.7778001"
                           z3="11.16717"
                           zFract="0.42979417"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92047"
                           xFract="0.50483788"
                           y3="4.03105"
                           yFract="0.51907724"
                           z3="10.94087"
                           zFract="0.4210845"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05684"
                           xFract="0.00731927"
                           y3="4.04972"
                           yFract="0.52148137"
                           z3="11.15228"
                           zFract="0.42922109"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01192"
                           xFract="0.2590744"
                           y3="3.82745"
                           yFract="0.49285972"
                           z3="11.57541"
                           zFract="0.44550622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0OO4O4O1O4OOOOOO3OCu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s12;s14;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13;s9s10s14s16;s11s12s13s15;s14;s9s11s13s14;s12s13;s11s15;s10s16;s13;s14s16;s13s14;s16;s13s14s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88243"
                           xFract="0.24240001"
                           y3="4.03663"
                           yFract="0.51979577"
                           z3="6.82617"
                           zFract="0.26272082"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94466"
                           xFract="0.25041335"
                           y3="7.71686"
                           yFract="0.99369801"
                           z3="6.81298"
                           zFract="0.26221317"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74399"
                           xFract="0.73965206"
                           y3="4.00781"
                           yFract="0.51608463"
                           z3="6.75958"
                           zFract="0.26015795"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74393"
                           xFract="0.73964434"
                           y3="0.17986"
                           yFract="0.02316052"
                           z3="7.30087"
                           zFract="0.28099074"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69409"
                           xFract="0.47568699"
                           y3="2.14509"
                           yFract="0.27622267"
                           z3="9.64521"
                           zFract="0.37121805"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73378"
                           xFract="0.48079786"
                           y3="5.96366"
                           yFract="0.76793891"
                           z3="9.79047"
                           zFract="0.37680871"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.00102"
                           xFract="0.00013135"
                           y3="2.0990"
                           yFract="0.27028767"
                           z3="9.68843"
                           zFract="0.37288147"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09356"
                           xFract="0.0120477"
                           y3="5.82155"
                           yFract="0.74963944"
                           z3="10.00307"
                           zFract="0.38499111"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02552"
                           xFract="0.26082567"
                           y3="2.09547"
                           yFract="0.26983311"
                           z3="5.61016"
                           zFract="0.21591988"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89592"
                           xFract="0.24413711"
                           y3="5.84653"
                           yFract="0.75285611"
                           z3="5.25829"
                           zFract="0.20237736"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6894"
                           xFract="0.73262252"
                           y3="2.04401"
                           yFract="0.26320662"
                           z3="5.64805"
                           zFract="0.21737817"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.61129"
                           xFract="0.72256432"
                           y3="5.87203"
                           yFract="0.75613974"
                           z3="5.45898"
                           zFract="0.21010138"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88941"
                           xFract="0.50083829"
                           y3="3.91596"
                           yFract="0.50425713"
                           z3="5.37209"
                           zFract="0.20675721"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75511"
                           xFract="0.48354452"
                           y3="0.08309"
                           yFract="0.01069948"
                           z3="5.6767"
                           zFract="0.21848083"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07658"
                           xFract="0.00986119"
                           y3="3.85474"
                           yFract="0.49637384"
                           z3="5.30289"
                           zFract="0.20409389"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02429"
                           xFract="0.00312782"
                           y3="0.09534"
                           yFract="0.01227691"
                           z3="5.56338"
                           zFract="0.21411945"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98403"
                           xFract="0.25548302"
                           y3="2.22151"
                           yFract="0.28606325"
                           z3="8.28268"
                           zFract="0.31877795"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96278"
                           xFract="0.25274666"
                           y3="5.8319"
                           yFract="0.75097221"
                           z3="8.19846"
                           zFract="0.31553655"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73541"
                           xFract="0.73854722"
                           y3="2.06709"
                           yFract="0.26617863"
                           z3="8.58013"
                           zFract="0.330226"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75807"
                           xFract="0.74146514"
                           y3="6.60568"
                           yFract="0.85061166"
                           z3="10.09506"
                           zFract="0.38853156"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03882"
                           xFract="0.52007778"
                           y3="4.26437"
                           yFract="0.54912179"
                           z3="8.14671"
                           zFract="0.31354483"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63042"
                           xFract="0.46748822"
                           y3="0.18326"
                           yFract="0.02359834"
                           z3="8.55387"
                           zFract="0.32921532"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57616"
                           xFract="0.97558011"
                           y3="4.21346"
                           yFract="0.54256612"
                           z3="8.2998"
                           zFract="0.31943685"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14822"
                           xFract="0.01908625"
                           y3="7.73816"
                           yFract="0.9964408"
                           z3="8.58739"
                           zFract="0.33050542"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9277"
                           xFract="0.24822942"
                           y3="1.88187"
                           yFract="0.2423279"
                           z3="10.92647"
                           zFract="0.42053028"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00435"
                           xFract="0.25809962"
                           y3="6.04639"
                           yFract="0.77859203"
                           z3="11.16357"
                           zFract="0.42965562"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92501"
                           xFract="0.50542249"
                           y3="4.0458"
                           yFract="0.52097659"
                           z3="10.9512"
                           zFract="0.42148207"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06165"
                           xFract="0.00793865"
                           y3="4.04873"
                           yFract="0.52135388"
                           z3="11.14696"
                           zFract="0.42901634"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01056"
                           xFract="0.25889928"
                           y3="3.82724"
                           yFract="0.49283268"
                           z3="11.57768"
                           zFract="0.44559359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8794"
                           xFract="0.24200984"
                           y3="4.03987"
                           yFract="0.52021299"
                           z3="6.82811"
                           zFract="0.26279549"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94528"
                           xFract="0.25049319"
                           y3="7.71764"
                           yFract="0.99379845"
                           z3="6.80987"
                           zFract="0.26209348"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.74755"
                           xFract="0.74011048"
                           y3="4.00668"
                           yFract="0.51593912"
                           z3="6.75784"
                           zFract="0.26009098"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74369"
                           xFract="0.73961343"
                           y3="0.18534"
                           yFract="0.02386618"
                           z3="7.30127"
                           zFract="0.28100613"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69425"
                           xFract="0.47570759"
                           y3="2.14555"
                           yFract="0.2762819"
                           z3="9.64438"
                           zFract="0.3711861"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73301"
                           xFract="0.4806987"
                           y3="5.96479"
                           yFract="0.76808442"
                           z3="9.78975"
                           zFract="0.376781"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.00402"
                           xFract="0.00051765"
                           y3="2.09881"
                           yFract="0.27026321"
                           z3="9.68948"
                           zFract="0.37292188"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0945"
                           xFract="0.01216874"
                           y3="5.81781"
                           yFract="0.74915785"
                           z3="10.00336"
                           zFract="0.38500227"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02523"
                           xFract="0.26078833"
                           y3="2.0818"
                           yFract="0.26807283"
                           z3="5.60736"
                           zFract="0.21581212"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90348"
                           xFract="0.24511061"
                           y3="5.84782"
                           yFract="0.75302223"
                           z3="5.25647"
                           zFract="0.20230731"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69219"
                           xFract="0.73298179"
                           y3="2.04424"
                           yFract="0.26323624"
                           z3="5.65123"
                           zFract="0.21750056"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.61549"
                           xFract="0.72310515"
                           y3="5.87278"
                           yFract="0.75623632"
                           z3="5.45497"
                           zFract="0.20994704"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88392"
                           xFract="0.50013135"
                           y3="3.92048"
                           yFract="0.50483917"
                           z3="5.37576"
                           zFract="0.20689846"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75381"
                           xFract="0.48337712"
                           y3="0.08631"
                           yFract="0.01111412"
                           z3="5.68681"
                           zFract="0.21886994"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08253"
                           xFract="0.01062737"
                           y3="3.85698"
                           yFract="0.49666229"
                           z3="5.30492"
                           zFract="0.20417202"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02431"
                           xFract="0.00313039"
                           y3="0.09621"
                           yFract="0.01238894"
                           z3="5.57101"
                           zFract="0.21441311"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97861"
                           xFract="0.25478508"
                           y3="2.22057"
                           yFract="0.28594221"
                           z3="8.28925"
                           zFract="0.31903081"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96635"
                           xFract="0.25320637"
                           y3="5.83056"
                           yFract="0.75079966"
                           z3="8.1960"
                           zFract="0.31544187"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73157"
                           xFract="0.73805274"
                           y3="2.06663"
                           yFract="0.2661194"
                           z3="8.57908"
                           zFract="0.33018559"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75831"
                           xFract="0.74149605"
                           y3="6.60791"
                           yFract="0.85089881"
                           z3="10.08154"
                           zFract="0.38801121"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04602"
                           xFract="0.52100492"
                           y3="4.26342"
                           yFract="0.54899946"
                           z3="8.14299"
                           zFract="0.31340166"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62446"
                           xFract="0.46672075"
                           y3="0.17207"
                           yFract="0.02215741"
                           z3="8.56446"
                           zFract="0.3296229"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58286"
                           xFract="0.97644286"
                           y3="4.20616"
                           yFract="0.5416261"
                           z3="8.29266"
                           zFract="0.31916205"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14139"
                           xFract="0.01820675"
                           y3="7.73835"
                           yFract="0.99646527"
                           z3="8.58745"
                           zFract="0.33050772"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.92144"
                           xFract="0.24742332"
                           y3="1.89105"
                           yFract="0.24351001"
                           z3="10.93286"
                           zFract="0.42077621"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00358"
                           xFract="0.25800046"
                           y3="6.0524"
                           yFract="0.77936594"
                           z3="11.15973"
                           zFract="0.42950782"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92918"
                           xFract="0.50595946"
                           y3="4.06017"
                           yFract="0.52282701"
                           z3="10.96177"
                           zFract="0.42188888"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06674"
                           xFract="0.00859409"
                           y3="4.04731"
                           yFract="0.52117103"
                           z3="11.1419"
                           zFract="0.4288216"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00917"
                           xFract="0.25872029"
                           y3="3.82712"
                           yFract="0.49281722"
                           z3="11.5798"
                           zFract="0.44567518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87638"
                           xFract="0.24162095"
                           y3="4.04308"
                           yFract="0.52062634"
                           z3="6.83008"
                           zFract="0.26287131"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94583"
                           xFract="0.25056401"
                           y3="7.71852"
                           yFract="0.99391177"
                           z3="6.80682"
                           zFract="0.26197609"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75116"
                           xFract="0.74057534"
                           y3="4.00544"
                           yFract="0.51577944"
                           z3="6.75608"
                           zFract="0.26002325"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74348"
                           xFract="0.73958639"
                           y3="0.19088"
                           yFract="0.02457957"
                           z3="7.30158"
                           zFract="0.28101807"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69438"
                           xFract="0.47572433"
                           y3="2.1461"
                           yFract="0.27635273"
                           z3="9.64355"
                           zFract="0.37115416"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73219"
                           xFract="0.48059311"
                           y3="5.96585"
                           yFract="0.76822092"
                           z3="9.78904"
                           zFract="0.37675367"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.00712"
                           xFract="0.00091684"
                           y3="2.09866"
                           yFract="0.27024389"
                           z3="9.69053"
                           zFract="0.37296229"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09545"
                           xFract="0.01229107"
                           y3="5.81407"
                           yFract="0.74867625"
                           z3="10.00357"
                           zFract="0.38501035"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02456"
                           xFract="0.26070205"
                           y3="2.06765"
                           yFract="0.26625074"
                           z3="5.6042"
                           zFract="0.2156905"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91094"
                           xFract="0.24607124"
                           y3="5.84919"
                           yFract="0.75319864"
                           z3="5.25587"
                           zFract="0.20228422"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6954"
                           xFract="0.73339514"
                           y3="2.04443"
                           yFract="0.26326071"
                           z3="5.65448"
                           zFract="0.21762564"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.62068"
                           xFract="0.72377347"
                           y3="5.8734"
                           yFract="0.75631616"
                           z3="5.45171"
                           zFract="0.20982157"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87811"
                           xFract="0.49938319"
                           y3="3.92502"
                           yFract="0.50542378"
                           z3="5.37991"
                           zFract="0.20705819"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7528"
                           xFract="0.48324706"
                           y3="0.08928"
                           yFract="0.01149656"
                           z3="5.69664"
                           zFract="0.21924827"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08801"
                           xFract="0.01133302"
                           y3="3.85955"
                           yFract="0.49699323"
                           z3="5.30786"
                           zFract="0.20428518"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02423"
                           xFract="0.00312009"
                           y3="0.0969"
                           yFract="0.01247779"
                           z3="5.57868"
                           zFract="0.2147083"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97284"
                           xFract="0.25404208"
                           y3="2.2200"
                           yFract="0.28586881"
                           z3="8.29558"
                           zFract="0.31927444"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96994"
                           xFract="0.25366865"
                           y3="5.82922"
                           yFract="0.75062711"
                           z3="8.19364"
                           zFract="0.31535104"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7273"
                           xFract="0.7375029"
                           y3="2.0662"
                           yFract="0.26606402"
                           z3="8.57797"
                           zFract="0.33014286"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75874"
                           xFract="0.74155142"
                           y3="6.61022"
                           yFract="0.85119627"
                           z3="10.06768"
                           zFract="0.38747777"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05338"
                           xFract="0.52195266"
                           y3="4.26239"
                           yFract="0.54886683"
                           z3="8.13936"
                           zFract="0.31326195"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61883"
                           xFract="0.46599578"
                           y3="0.1605"
                           yFract="0.02066754"
                           z3="8.57516"
                           zFract="0.33003472"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58942"
                           xFract="0.97728759"
                           y3="4.19876"
                           yFract="0.54067321"
                           z3="8.28506"
                           zFract="0.31886955"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13418"
                           xFract="0.01727832"
                           y3="7.73863"
                           yFract="0.99650133"
                           z3="8.58737"
                           zFract="0.33050465"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91565"
                           xFract="0.24667774"
                           y3="1.90055"
                           yFract="0.24473332"
                           z3="10.93996"
                           zFract="0.42104947"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0027"
                           xFract="0.25788715"
                           y3="6.05826"
                           yFract="0.78012053"
                           z3="11.15566"
                           zFract="0.42935118"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93298"
                           xFract="0.50644879"
                           y3="4.07405"
                           yFract="0.52461433"
                           z3="10.97252"
                           zFract="0.42230262"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07209"
                           xFract="0.00928301"
                           y3="4.04543"
                           yFract="0.52092894"
                           z3="11.13714"
                           zFract="0.4286384"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00776"
                           xFract="0.25853872"
                           y3="3.82708"
                           yFract="0.49281207"
                           z3="11.58177"
                           zFract="0.445751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87336"
                           xFract="0.24123207"
                           y3="4.04626"
                           yFract="0.52103582"
                           z3="6.83208"
                           zFract="0.26294828"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94631"
                           xFract="0.25062582"
                           y3="7.7195"
                           yFract="0.99403796"
                           z3="6.80382"
                           zFract="0.26186063"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75482"
                           xFract="0.74104664"
                           y3="4.0041"
                           yFract="0.51560689"
                           z3="6.7543"
                           zFract="0.25995474"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7433"
                           xFract="0.73956321"
                           y3="0.19645"
                           yFract="0.02529681"
                           z3="7.30178"
                           zFract="0.28102576"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69448"
                           xFract="0.47573721"
                           y3="2.14677"
                           yFract="0.276439"
                           z3="9.64272"
                           zFract="0.37112221"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73134"
                           xFract="0.48048366"
                           y3="5.96685"
                           yFract="0.76834969"
                           z3="9.78835"
                           zFract="0.37672712"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.01032"
                           xFract="0.0013289"
                           y3="2.09857"
                           yFract="0.2702323"
                           z3="9.69159"
                           zFract="0.37300309"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09643"
                           xFract="0.01241727"
                           y3="5.81033"
                           yFract="0.74819465"
                           z3="10.0037"
                           zFract="0.38501536"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02349"
                           xFract="0.26056427"
                           y3="2.05309"
                           yFract="0.26437585"
                           z3="5.60066"
                           zFract="0.21555426"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91821"
                           xFract="0.24700739"
                           y3="5.85065"
                           yFract="0.75338664"
                           z3="5.2565"
                           zFract="0.20230847"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69902"
                           xFract="0.73386129"
                           y3="2.04459"
                           yFract="0.26328131"
                           z3="5.65775"
                           zFract="0.2177515"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.62685"
                           xFract="0.72456798"
                           y3="5.87388"
                           yFract="0.75637796"
                           z3="5.44921"
                           zFract="0.20972535"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87202"
                           xFract="0.49859899"
                           y3="3.92954"
                           yFract="0.50600582"
                           z3="5.38451"
                           zFract="0.20723523"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75216"
                           xFract="0.48316464"
                           y3="0.09198"
                           yFract="0.01184424"
                           z3="5.70612"
                           zFract="0.21961313"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0930"
                           xFract="0.01197559"
                           y3="3.86242"
                           yFract="0.4973628"
                           z3="5.31165"
                           zFract="0.20443104"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02404"
                           xFract="0.00309562"
                           y3="0.0974"
                           yFract="0.01254217"
                           z3="5.58636"
                           zFract="0.21500389"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96677"
                           xFract="0.25326045"
                           y3="2.21981"
                           yFract="0.28584434"
                           z3="8.30164"
                           zFract="0.31950767"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9735"
                           xFract="0.25412707"
                           y3="5.82787"
                           yFract="0.75045327"
                           z3="8.19139"
                           zFract="0.31526445"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7226"
                           xFract="0.73689768"
                           y3="2.06583"
                           yFract="0.26601638"
                           z3="8.57684"
                           zFract="0.33009937"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75938"
                           xFract="0.74163383"
                           y3="6.61259"
                           yFract="0.85150146"
                           z3="10.0535"
                           zFract="0.38693202"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06084"
                           xFract="0.52291329"
                           y3="4.26124"
                           yFract="0.54871874"
                           z3="8.13581"
                           zFract="0.31312532"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61353"
                           xFract="0.4653133"
                           y3="0.14869"
                           yFract="0.01914677"
                           z3="8.58591"
                           zFract="0.33044845"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59583"
                           xFract="0.97811301"
                           y3="4.19128"
                           yFract="0.53971001"
                           z3="8.27704"
                           zFract="0.31856088"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12663"
                           xFract="0.01630611"
                           y3="7.7390"
                           yFract="0.99654897"
                           z3="8.58712"
                           zFract="0.33049502"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91037"
                           xFract="0.24599784"
                           y3="1.91035"
                           yFract="0.24599526"
                           z3="10.94775"
                           zFract="0.42134929"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00166"
                           xFract="0.25775323"
                           y3="6.06396"
                           yFract="0.78085452"
                           z3="11.15139"
                           zFract="0.42918684"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93636"
                           xFract="0.50688403"
                           y3="4.08734"
                           yFract="0.52632568"
                           z3="10.9834"
                           zFract="0.42272136"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07763"
                           xFract="0.00999639"
                           y3="4.04311"
                           yFract="0.5206302"
                           z3="11.13274"
                           zFract="0.42846905"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00635"
                           xFract="0.25835716"
                           y3="3.82714"
                           yFract="0.4928198"
                           z3="11.5836"
                           zFract="0.44582143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87035"
                           xFract="0.24084447"
                           y3="4.04938"
                           yFract="0.52143759"
                           z3="6.8341"
                           zFract="0.26302603"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9467"
                           xFract="0.25067604"
                           y3="7.72057"
                           yFract="0.99417574"
                           z3="6.80089"
                           zFract="0.26174786"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75851"
                           xFract="0.7415218"
                           y3="4.00267"
                           yFract="0.51542275"
                           z3="6.75253"
                           zFract="0.25988662"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74317"
                           xFract="0.73954647"
                           y3="0.20204"
                           yFract="0.02601664"
                           z3="7.30189"
                           zFract="0.28103"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69455"
                           xFract="0.47574622"
                           y3="2.14753"
                           yFract="0.27653687"
                           z3="9.6419"
                           zFract="0.37109065"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73046"
                           xFract="0.48037034"
                           y3="5.96779"
                           yFract="0.76847073"
                           z3="9.78769"
                           zFract="0.37670172"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.0136"
                           xFract="0.00175127"
                           y3="2.09851"
                           yFract="0.27022457"
                           z3="9.69264"
                           zFract="0.3730435"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09743"
                           xFract="0.01254604"
                           y3="5.80661"
                           yFract="0.74771562"
                           z3="10.00374"
                           zFract="0.3850169"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02205"
                           xFract="0.26037884"
                           y3="2.0382"
                           yFract="0.26245847"
                           z3="5.59675"
                           zFract="0.21540377"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92524"
                           xFract="0.24791264"
                           y3="5.8522"
                           yFract="0.75358624"
                           z3="5.25835"
                           zFract="0.20237967"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70304"
                           xFract="0.73437894"
                           y3="2.04471"
                           yFract="0.26329676"
                           z3="5.66099"
                           zFract="0.21787619"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.63397"
                           xFract="0.72548482"
                           y3="5.8742"
                           yFract="0.75641917"
                           z3="5.44746"
                           zFract="0.209658"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86566"
                           xFract="0.49778001"
                           y3="3.93401"
                           yFract="0.50658142"
                           z3="5.38954"
                           zFract="0.20742882"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75197"
                           xFract="0.48314018"
                           y3="0.09442"
                           yFract="0.01215844"
                           z3="5.71521"
                           zFract="0.21996298"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09749"
                           xFract="0.01255376"
                           y3="3.86557"
                           yFract="0.49776842"
                           z3="5.31629"
                           zFract="0.20460962"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02374"
                           xFract="0.00305699"
                           y3="0.09771"
                           yFract="0.01258209"
                           z3="5.59399"
                           zFract="0.21529755"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96047"
                           xFract="0.2524492"
                           y3="2.21999"
                           yFract="0.28586752"
                           z3="8.3074"
                           zFract="0.31972936"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97699"
                           xFract="0.25457648"
                           y3="5.8265"
                           yFract="0.75027685"
                           z3="8.18926"
                           zFract="0.31518247"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71749"
                           xFract="0.73623967"
                           y3="2.06555"
                           yFract="0.26598032"
                           z3="8.57571"
                           zFract="0.33005588"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76025"
                           xFract="0.74174586"
                           y3="6.6150"
                           yFract="0.85181179"
                           z3="10.03906"
                           zFract="0.38637627"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06837"
                           xFract="0.52388292"
                           y3="4.25998"
                           yFract="0.54855649"
                           z3="8.1324"
                           zFract="0.31299408"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60856"
                           xFract="0.46467331"
                           y3="0.13684"
                           yFract="0.01762085"
                           z3="8.59668"
                           zFract="0.33086296"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60206"
                           xFract="0.97891524"
                           y3="4.18374"
                           yFract="0.53873909"
                           z3="8.26864"
                           zFract="0.31823759"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11879"
                           xFract="0.01529656"
                           y3="7.73944"
                           yFract="0.99660563"
                           z3="8.58672"
                           zFract="0.33047963"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90567"
                           xFract="0.24539262"
                           y3="1.92042"
                           yFract="0.24729197"
                           z3="10.9562"
                           zFract="0.42167451"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00042"
                           xFract="0.25759355"
                           y3="6.06948"
                           yFract="0.78156532"
                           z3="11.14693"
                           zFract="0.42901519"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93932"
                           xFract="0.50726519"
                           y3="4.09996"
                           yFract="0.52795076"
                           z3="10.99439"
                           zFract="0.42314434"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08333"
                           xFract="0.01073038"
                           y3="4.04035"
                           yFract="0.52027479"
                           z3="11.12871"
                           zFract="0.42831395"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00494"
                           xFract="0.25817559"
                           y3="3.8273"
                           yFract="0.4928404"
                           z3="11.58527"
                           zFract="0.44588571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86737"
                           xFract="0.24046074"
                           y3="4.05246"
                           yFract="0.5218342"
                           z3="6.83614"
                           zFract="0.26310454"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94701"
                           xFract="0.25071596"
                           y3="7.72174"
                           yFract="0.99432641"
                           z3="6.79804"
                           zFract="0.26163817"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76223"
                           xFract="0.74200082"
                           y3="4.00116"
                           yFract="0.51522831"
                           z3="6.75076"
                           zFract="0.25981849"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74308"
                           xFract="0.73953488"
                           y3="0.20764"
                           yFract="0.02673775"
                           z3="7.3019"
                           zFract="0.28103038"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69457"
                           xFract="0.4757488"
                           y3="2.1484"
                           yFract="0.2766489"
                           z3="9.64109"
                           zFract="0.37105948"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72956"
                           xFract="0.48025445"
                           y3="5.96865"
                           yFract="0.76858147"
                           z3="9.78705"
                           zFract="0.37667708"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.01695"
                           xFract="0.00218265"
                           y3="2.09849"
                           yFract="0.270222"
                           z3="9.69369"
                           zFract="0.37308391"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09845"
                           xFract="0.01267738"
                           y3="5.80292"
                           yFract="0.74724046"
                           z3="10.0037"
                           zFract="0.38501536"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.02024"
                           xFract="0.26014577"
                           y3="2.02311"
                           yFract="0.26051534"
                           z3="5.59247"
                           zFract="0.21523904"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93194"
                           xFract="0.2487754"
                           y3="5.85384"
                           yFract="0.75379742"
                           z3="5.26141"
                           zFract="0.20249744"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70744"
                           xFract="0.73494553"
                           y3="2.04481"
                           yFract="0.26330964"
                           z3="5.66416"
                           zFract="0.2179982"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.64201"
                           xFract="0.72652013"
                           y3="5.87437"
                           yFract="0.75644106"
                           z3="5.44643"
                           zFract="0.20961836"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85905"
                           xFract="0.49692884"
                           y3="3.93837"
                           yFract="0.50714286"
                           z3="5.39494"
                           zFract="0.20763665"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75228"
                           xFract="0.4831801"
                           y3="0.09658"
                           yFract="0.01243658"
                           z3="5.72386"
                           zFract="0.22029589"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10146"
                           xFract="0.01306498"
                           y3="3.86896"
                           yFract="0.49820495"
                           z3="5.32173"
                           zFract="0.20481899"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02331"
                           xFract="0.00300162"
                           y3="0.09782"
                           yFract="0.01259626"
                           z3="5.6015"
                           zFract="0.21558658"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95403"
                           xFract="0.25161992"
                           y3="2.22055"
                           yFract="0.28593963"
                           z3="8.31286"
                           zFract="0.3199395"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98037"
                           xFract="0.25501172"
                           y3="5.8251"
                           yFract="0.75009658"
                           z3="8.18722"
                           zFract="0.31510395"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71198"
                           xFract="0.73553014"
                           y3="2.06537"
                           yFract="0.26595715"
                           z3="8.57464"
                           zFract="0.3300147"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76138"
                           xFract="0.74189137"
                           y3="6.61743"
                           yFract="0.8521247"
                           z3="10.02441"
                           zFract="0.38581243"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0759"
                           xFract="0.52485256"
                           y3="4.25856"
                           yFract="0.54837364"
                           z3="8.12915"
                           zFract="0.312869"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60395"
                           xFract="0.46407968"
                           y3="0.12507"
                           yFract="0.01610523"
                           z3="8.60745"
                           zFract="0.33127747"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60811"
                           xFract="0.9796943"
                           y3="4.17616"
                           yFract="0.53776301"
                           z3="8.2599"
                           zFract="0.31790121"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11073"
                           xFract="0.01425867"
                           y3="7.73994"
                           yFract="0.99667001"
                           z3="8.58616"
                           zFract="0.33045808"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90165"
                           xFract="0.24487496"
                           y3="1.93071"
                           yFract="0.24861701"
                           z3="10.96528"
                           zFract="0.42202397"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99896"
                           xFract="0.25740555"
                           y3="6.07482"
                           yFract="0.78225296"
                           z3="11.14231"
                           zFract="0.42883738"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94181"
                           xFract="0.50758583"
                           y3="4.11182"
                           yFract="0.52947797"
                           z3="11.00541"
                           zFract="0.42356847"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08916"
                           xFract="0.01148111"
                           y3="4.03718"
                           yFract="0.51986659"
                           z3="11.12509"
                           zFract="0.42817462"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00356"
                           xFract="0.25799789"
                           y3="3.82756"
                           yFract="0.49287388"
                           z3="11.58679"
                           zFract="0.44594421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86443"
                           xFract="0.24008216"
                           y3="4.05547"
                           yFract="0.52222179"
                           z3="6.83821"
                           zFract="0.26318421"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94722"
                           xFract="0.250743"
                           y3="7.7230"
                           yFract="0.99448866"
                           z3="6.79529"
                           zFract="0.26153233"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76597"
                           xFract="0.74248242"
                           y3="3.99957"
                           yFract="0.51502356"
                           z3="6.7490"
                           zFract="0.25975076"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74304"
                           xFract="0.73952973"
                           y3="0.21321"
                           yFract="0.02745499"
                           z3="7.30182"
                           zFract="0.2810273"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69455"
                           xFract="0.47574622"
                           y3="2.14937"
                           yFract="0.2767738"
                           z3="9.6403"
                           zFract="0.37102907"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72864"
                           xFract="0.48013598"
                           y3="5.96943"
                           yFract="0.76868191"
                           z3="9.78643"
                           zFract="0.37665322"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.02036"
                           xFract="0.00262175"
                           y3="2.09851"
                           yFract="0.27022457"
                           z3="9.69473"
                           zFract="0.37312394"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09947"
                           xFract="0.01280873"
                           y3="5.79928"
                           yFract="0.74677174"
                           z3="10.00355"
                           zFract="0.38500958"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01806"
                           xFract="0.25986505"
                           y3="2.00794"
                           yFract="0.2585619"
                           z3="5.58785"
                           zFract="0.21506123"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93826"
                           xFract="0.24958922"
                           y3="5.85559"
                           yFract="0.75402277"
                           z3="5.26563"
                           zFract="0.20265986"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7122"
                           xFract="0.73555847"
                           y3="2.04491"
                           yFract="0.26332252"
                           z3="5.66719"
                           zFract="0.21811482"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.65093"
                           xFract="0.72766875"
                           y3="5.87435"
                           yFract="0.75643849"
                           z3="5.44611"
                           zFract="0.20960604"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85224"
                           xFract="0.49605192"
                           y3="3.94257"
                           yFract="0.50768369"
                           z3="5.40069"
                           zFract="0.20785795"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75319"
                           xFract="0.48329728"
                           y3="0.09846"
                           yFract="0.01267867"
                           z3="5.73201"
                           zFract="0.22060956"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1049"
                           xFract="0.01350795"
                           y3="3.87257"
                           yFract="0.49866981"
                           z3="5.32789"
                           zFract="0.20505608"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02272"
                           xFract="0.00292565"
                           y3="0.09774"
                           yFract="0.01258595"
                           z3="5.60884"
                           zFract="0.21586908"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9475"
                           xFract="0.25077906"
                           y3="2.22147"
                           yFract="0.2860581"
                           z3="8.31798"
                           zFract="0.32013655"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9836"
                           xFract="0.25542764"
                           y3="5.82365"
                           yFract="0.74990986"
                           z3="8.18529"
                           zFract="0.31502967"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7061"
                           xFract="0.73477298"
                           y3="2.06532"
                           yFract="0.26595071"
                           z3="8.57364"
                           zFract="0.32997621"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76277"
                           xFract="0.74207036"
                           y3="6.61985"
                           yFract="0.85243632"
                           z3="10.00962"
                           zFract="0.3852432"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08337"
                           xFract="0.52581447"
                           y3="4.25701"
                           yFract="0.54817405"
                           z3="8.12609"
                           zFract="0.31275123"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59967"
                           xFract="0.46352855"
                           y3="0.11352"
                           yFract="0.01461794"
                           z3="8.61817"
                           zFract="0.33169005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61393"
                           xFract="0.98044374"
                           y3="4.16858"
                           yFract="0.53678694"
                           z3="8.25088"
                           zFract="0.31755406"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10249"
                           xFract="0.01319761"
                           y3="7.74051"
                           yFract="0.99674341"
                           z3="8.58545"
                           zFract="0.33043075"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89836"
                           xFract="0.24445131"
                           y3="1.94118"
                           yFract="0.24996523"
                           z3="10.97493"
                           zFract="0.42239537"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99725"
                           xFract="0.25718535"
                           y3="6.07998"
                           yFract="0.78291741"
                           z3="11.13755"
                           zFract="0.42865418"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9438"
                           xFract="0.50784208"
                           y3="4.12285"
                           yFract="0.5308983"
                           z3="11.01644"
                           zFract="0.42399298"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09505"
                           xFract="0.01223956"
                           y3="4.03362"
                           yFract="0.51940817"
                           z3="11.12189"
                           zFract="0.42805147"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0022"
                           xFract="0.25782276"
                           y3="3.82793"
                           yFract="0.49292153"
                           z3="11.58815"
                           zFract="0.44599655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s11s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86153"
                           xFract="0.23970872"
                           y3="4.05841"
                           yFract="0.52260038"
                           z3="6.84028"
                           zFract="0.26326388"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94734"
                           xFract="0.25075845"
                           y3="7.72434"
                           yFract="0.99466121"
                           z3="6.79264"
                           zFract="0.26143034"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76971"
                           xFract="0.74296402"
                           y3="3.99791"
                           yFract="0.51480981"
                           z3="6.74725"
                           zFract="0.2596834"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74304"
                           xFract="0.73952973"
                           y3="0.21874"
                           yFract="0.02816709"
                           z3="7.30164"
                           zFract="0.28102038"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69449"
                           xFract="0.47573849"
                           y3="2.15044"
                           yFract="0.27691159"
                           z3="9.63952"
                           zFract="0.37099905"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72771"
                           xFract="0.48001622"
                           y3="5.97012"
                           yFract="0.76877076"
                           z3="9.78585"
                           zFract="0.3766309"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.02382"
                           xFract="0.0030673"
                           y3="2.09855"
                           yFract="0.27022973"
                           z3="9.69576"
                           zFract="0.37316358"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10049"
                           xFract="0.01294007"
                           y3="5.79571"
                           yFract="0.74631203"
                           z3="10.00331"
                           zFract="0.38500035"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01552"
                           xFract="0.25953797"
                           y3="1.99282"
                           yFract="0.2566149"
                           z3="5.58289"
                           zFract="0.21487034"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94415"
                           xFract="0.25034768"
                           y3="5.85742"
                           yFract="0.75425842"
                           z3="5.27096"
                           zFract="0.20286499"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71728"
                           xFract="0.73621262"
                           y3="2.04501"
                           yFract="0.26333539"
                           z3="5.67003"
                           zFract="0.21822412"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66067"
                           xFract="0.72892297"
                           y3="5.87415"
                           yFract="0.75641273"
                           z3="5.44644"
                           zFract="0.20961874"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84526"
                           xFract="0.49515311"
                           y3="3.94655"
                           yFract="0.50819619"
                           z3="5.40674"
                           zFract="0.2080908"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75474"
                           xFract="0.48349687"
                           y3="0.10005"
                           yFract="0.01288341"
                           z3="5.73956"
                           zFract="0.22090014"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10783"
                           xFract="0.01388524"
                           y3="3.87636"
                           yFract="0.49915785"
                           z3="5.33472"
                           zFract="0.20531894"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02195"
                           xFract="0.0028265"
                           y3="0.09746"
                           yFract="0.0125499"
                           z3="5.61595"
                           zFract="0.21614273"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9410"
                           xFract="0.24994205"
                           y3="2.22274"
                           yFract="0.28622164"
                           z3="8.32275"
                           zFract="0.32032014"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98666"
                           xFract="0.25582168"
                           y3="5.82214"
                           yFract="0.74971542"
                           z3="8.18346"
                           zFract="0.31495924"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69986"
                           xFract="0.73396946"
                           y3="2.06539"
                           yFract="0.26595972"
                           z3="8.57277"
                           zFract="0.32994273"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76444"
                           xFract="0.74228541"
                           y3="6.62225"
                           yFract="0.85274537"
                           z3="9.99474"
                           zFract="0.38467051"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.09071"
                           xFract="0.52675964"
                           y3="4.25532"
                           yFract="0.54795642"
                           z3="8.12328"
                           zFract="0.31264308"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59573"
                           xFract="0.4630212"
                           y3="0.10237"
                           yFract="0.01318216"
                           z3="8.62879"
                           zFract="0.33209879"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61949"
                           xFract="0.9811597"
                           y3="4.16104"
                           yFract="0.53581601"
                           z3="8.24164"
                           zFract="0.31719843"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09413"
                           xFract="0.0121211"
                           y3="7.74114"
                           yFract="0.99682454"
                           z3="8.58459"
                           zFract="0.33039765"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89585"
                           xFract="0.2441281"
                           y3="1.95178"
                           yFract="0.25133019"
                           z3="10.98509"
                           zFract="0.4227864"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99525"
                           xFract="0.25692781"
                           y3="6.08497"
                           yFract="0.78355997"
                           z3="11.13266"
                           zFract="0.42846597"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94531"
                           xFract="0.50803652"
                           y3="4.13294"
                           yFract="0.53219758"
                           z3="11.02742"
                           zFract="0.42441557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10097"
                           xFract="0.01300188"
                           y3="4.02971"
                           yFract="0.51890468"
                           z3="11.11913"
                           zFract="0.42794524"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00089"
                           xFract="0.25765407"
                           y3="3.82842"
                           yFract="0.49298462"
                           z3="11.58937"
                           zFract="0.44604351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85869"
                           xFract="0.23934302"
                           y3="4.06126"
                           yFract="0.52296737"
                           z3="6.84237"
                           zFract="0.26334432"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94736"
                           xFract="0.25076103"
                           y3="7.72575"
                           yFract="0.99484277"
                           z3="6.79012"
                           zFract="0.26133335"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77346"
                           xFract="0.74344691"
                           y3="3.99618"
                           yFract="0.51458704"
                           z3="6.74554"
                           zFract="0.25961759"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74309"
                           xFract="0.73953617"
                           y3="0.22421"
                           yFract="0.02887146"
                           z3="7.30138"
                           zFract="0.28101037"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69438"
                           xFract="0.47572433"
                           y3="2.15162"
                           yFract="0.27706353"
                           z3="9.63877"
                           zFract="0.37097019"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72677"
                           xFract="0.47989518"
                           y3="5.97073"
                           yFract="0.76884931"
                           z3="9.7853"
                           zFract="0.37660973"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.02732"
                           xFract="0.00351799"
                           y3="2.09862"
                           yFract="0.27023874"
                           z3="9.69677"
                           zFract="0.37320245"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10151"
                           xFract="0.01307142"
                           y3="5.7922"
                           yFract="0.74586005"
                           z3="10.00296"
                           zFract="0.38498688"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.01258"
                           xFract="0.25915939"
                           y3="1.97782"
                           yFract="0.25468336"
                           z3="5.57758"
                           zFract="0.21466597"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94955"
                           xFract="0.25104303"
                           y3="5.85936"
                           yFract="0.75450823"
                           z3="5.27734"
                           zFract="0.20311054"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72266"
                           xFract="0.73690541"
                           y3="2.04513"
                           yFract="0.26335085"
                           z3="5.67263"
                           zFract="0.21832419"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67116"
                           xFract="0.73027376"
                           y3="5.87376"
                           yFract="0.75636251"
                           z3="5.44741"
                           zFract="0.20965608"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83814"
                           xFract="0.49423627"
                           y3="3.95028"
                           yFract="0.5086765"
                           z3="5.41304"
                           zFract="0.20833327"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75698"
                           xFract="0.48378532"
                           y3="0.10136"
                           yFract="0.0130521"
                           z3="5.74648"
                           zFract="0.22116647"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11023"
                           xFract="0.01419429"
                           y3="3.88031"
                           yFract="0.49966649"
                           z3="5.34213"
                           zFract="0.20560414"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02099"
                           xFract="0.00270288"
                           y3="0.0970"
                           yFract="0.01249066"
                           z3="5.62278"
                           zFract="0.21640559"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93459"
                           xFract="0.24911664"
                           y3="2.22434"
                           yFract="0.28642767"
                           z3="8.32714"
                           zFract="0.3204891"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9895"
                           xFract="0.25618739"
                           y3="5.82057"
                           yFract="0.74951325"
                           z3="8.18175"
                           zFract="0.31489343"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69331"
                           xFract="0.73312601"
                           y3="2.06561"
                           yFract="0.26598805"
                           z3="8.57205"
                           zFract="0.32991502"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76642"
                           xFract="0.74254037"
                           y3="6.62458"
                           yFract="0.8530454"
                           z3="9.97981"
                           zFract="0.38409589"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.09786"
                           xFract="0.52768034"
                           y3="4.25351"
                           yFract="0.54772335"
                           z3="8.12076"
                           zFract="0.31254609"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59212"
                           xFract="0.46255634"
                           y3="0.09176"
                           yFract="0.01181591"
                           z3="8.63922"
                           zFract="0.33250021"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62476"
                           xFract="0.98183832"
                           y3="4.15357"
                           yFract="0.5348541"
                           z3="8.23224"
                           zFract="0.31683665"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08569"
                           xFract="0.01103428"
                           y3="7.7418"
                           yFract="0.99690953"
                           z3="8.58359"
                           zFract="0.33035916"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89415"
                           xFract="0.24390919"
                           y3="1.96244"
                           yFract="0.25270288"
                           z3="10.9957"
                           zFract="0.42319475"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99295"
                           xFract="0.25663164"
                           y3="6.08978"
                           yFract="0.78417935"
                           z3="11.12769"
                           zFract="0.42827469"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94631"
                           xFract="0.50816529"
                           y3="4.14205"
                           yFract="0.53337068"
                           z3="11.0383"
                           zFract="0.42483431"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10688"
                           xFract="0.01376291"
                           y3="4.02547"
                           yFract="0.5183587"
                           z3="11.11684"
                           zFract="0.4278571"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99964"
                           xFract="0.25749311"
                           y3="3.82903"
                           yFract="0.49306317"
                           z3="11.59043"
                           zFract="0.4460843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85591"
                           xFract="0.23898504"
                           y3="4.06404"
                           yFract="0.52332535"
                           z3="6.84447"
                           zFract="0.26342514"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94729"
                           xFract="0.25075202"
                           y3="7.72723"
                           yFract="0.99503335"
                           z3="6.78773"
                           zFract="0.26124137"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77719"
                           xFract="0.74392722"
                           y3="3.9944"
                           yFract="0.51435783"
                           z3="6.74385"
                           zFract="0.25955255"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74318"
                           xFract="0.73954776"
                           y3="0.2296"
                           yFract="0.02956553"
                           z3="7.30104"
                           zFract="0.28099728"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69422"
                           xFract="0.47570373"
                           y3="2.15288"
                           yFract="0.27722578"
                           z3="9.63805"
                           zFract="0.37094248"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72584"
                           xFract="0.47977543"
                           y3="5.97123"
                           yFract="0.7689137"
                           z3="9.78479"
                           zFract="0.3765901"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.03083"
                           xFract="0.00396997"
                           y3="2.0987"
                           yFract="0.27024904"
                           z3="9.69776"
                           zFract="0.37324055"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10253"
                           xFract="0.01320276"
                           y3="5.78879"
                           yFract="0.74542095"
                           z3="10.00251"
                           zFract="0.38496956"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00927"
                           xFract="0.25873316"
                           y3="1.96305"
                           yFract="0.25278143"
                           z3="5.57191"
                           zFract="0.21444775"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95443"
                           xFract="0.25167143"
                           y3="5.8614"
                           yFract="0.75477092"
                           z3="5.28471"
                           zFract="0.20339419"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72831"
                           xFract="0.73763295"
                           y3="2.04525"
                           yFract="0.2633663"
                           z3="5.67494"
                           zFract="0.21841309"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68235"
                           xFract="0.7317147"
                           y3="5.87318"
                           yFract="0.75628783"
                           z3="5.44897"
                           zFract="0.20971612"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83092"
                           xFract="0.49330655"
                           y3="3.95373"
                           yFract="0.50912076"
                           z3="5.41953"
                           zFract="0.20858305"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75992"
                           xFract="0.4841639"
                           y3="0.10236"
                           yFract="0.01318087"
                           z3="5.7527"
                           zFract="0.22140586"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11209"
                           xFract="0.0144338"
                           y3="3.88437"
                           yFract="0.50018929"
                           z3="5.35006"
                           zFract="0.20590934"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01981"
                           xFract="0.00255093"
                           y3="0.09636"
                           yFract="0.01240825"
                           z3="5.62926"
                           zFract="0.21665499"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92834"
                           xFract="0.24831183"
                           y3="2.22627"
                           yFract="0.2866762"
                           z3="8.33113"
                           zFract="0.32064266"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99208"
                           xFract="0.25651961"
                           y3="5.81893"
                           yFract="0.74930207"
                           z3="8.18016"
                           zFract="0.31483223"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68647"
                           xFract="0.73224523"
                           y3="2.06599"
                           yFract="0.26603698"
                           z3="8.57152"
                           zFract="0.32989462"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76871"
                           xFract="0.74283525"
                           y3="6.62683"
                           yFract="0.85333514"
                           z3="9.96493"
                           zFract="0.3835232"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10478"
                           xFract="0.52857143"
                           y3="4.25157"
                           yFract="0.54747354"
                           z3="8.11857"
                           zFract="0.3124618"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58885"
                           xFract="0.46213526"
                           y3="0.08182"
                           yFract="0.01053594"
                           z3="8.6494"
                           zFract="0.33289201"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62972"
                           xFract="0.98247701"
                           y3="4.14618"
                           yFract="0.5339025"
                           z3="8.22274"
                           zFract="0.31647102"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07723"
                           xFract="0.00994489"
                           y3="7.74251"
                           yFract="0.99700095"
                           z3="8.58246"
                           zFract="0.33031567"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89332"
                           xFract="0.24380231"
                           y3="1.9731"
                           yFract="0.25407556"
                           z3="11.00668"
                           zFract="0.42361734"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99032"
                           xFract="0.25629298"
                           y3="6.09441"
                           yFract="0.78477555"
                           z3="11.12265"
                           zFract="0.42808072"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9468"
                           xFract="0.50822839"
                           y3="4.15011"
                           yFract="0.53440856"
                           z3="11.04904"
                           zFract="0.42524767"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11272"
                           xFract="0.01451492"
                           y3="4.02094"
                           yFract="0.51777537"
                           z3="11.11502"
                           zFract="0.42778706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99845"
                           xFract="0.25733987"
                           y3="3.82977"
                           yFract="0.49315846"
                           z3="11.59134"
                           zFract="0.44611933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8532"
                           xFract="0.23863607"
                           y3="4.06672"
                           yFract="0.52367045"
                           z3="6.84657"
                           zFract="0.26350596"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94711"
                           xFract="0.25072884"
                           y3="7.72878"
                           yFract="0.99523294"
                           z3="6.78548"
                           zFract="0.26115477"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78091"
                           xFract="0.74440624"
                           y3="3.99258"
                           yFract="0.51412346"
                           z3="6.74221"
                           zFract="0.25948943"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74333"
                           xFract="0.73956708"
                           y3="0.23489"
                           yFract="0.03024672"
                           z3="7.30062"
                           zFract="0.28098112"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69401"
                           xFract="0.47567668"
                           y3="2.15424"
                           yFract="0.27740091"
                           z3="9.63735"
                           zFract="0.37091554"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72491"
                           xFract="0.47965567"
                           y3="5.97164"
                           yFract="0.76896649"
                           z3="9.78431"
                           zFract="0.37657163"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.03436"
                           xFract="0.00442453"
                           y3="2.0988"
                           yFract="0.27026192"
                           z3="9.69873"
                           zFract="0.37327789"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10353"
                           xFract="0.01333153"
                           y3="5.78547"
                           yFract="0.74499343"
                           z3="10.00195"
                           zFract="0.384948"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00562"
                           xFract="0.25826315"
                           y3="1.94858"
                           yFract="0.25091813"
                           z3="5.56589"
                           zFract="0.21421605"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95877"
                           xFract="0.25223029"
                           y3="5.86354"
                           yFract="0.75504649"
                           z3="5.29296"
                           zFract="0.20371171"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73421"
                           xFract="0.7383927"
                           y3="2.04538"
                           yFract="0.26338304"
                           z3="5.67691"
                           zFract="0.21848891"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69415"
                           xFract="0.73323418"
                           y3="5.87238"
                           yFract="0.75618481"
                           z3="5.45107"
                           zFract="0.20979694"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82365"
                           xFract="0.49237039"
                           y3="3.95686"
                           yFract="0.50952381"
                           z3="5.42616"
                           zFract="0.20883822"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7636"
                           xFract="0.48463777"
                           y3="0.10308"
                           yFract="0.01327358"
                           z3="5.7582"
                           zFract="0.22161754"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11339"
                           xFract="0.0146012"
                           y3="3.88852"
                           yFract="0.50072369"
                           z3="5.3584"
                           zFract="0.20623032"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01842"
                           xFract="0.00237194"
                           y3="0.09553"
                           yFract="0.01230137"
                           z3="5.63533"
                           zFract="0.21688861"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92234"
                           xFract="0.24753921"
                           y3="2.22848"
                           yFract="0.28696078"
                           z3="8.33471"
                           zFract="0.32078045"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99438"
                           xFract="0.25681578"
                           y3="5.81721"
                           yFract="0.74908058"
                           z3="8.17871"
                           zFract="0.31477643"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67936"
                           xFract="0.73132968"
                           y3="2.06655"
                           yFract="0.26610909"
                           z3="8.57121"
                           zFract="0.32988269"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77134"
                           xFract="0.74317392"
                           y3="6.62894"
                           yFract="0.85360684"
                           z3="9.95013"
                           zFract="0.38295359"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.11145"
                           xFract="0.52943032"
                           y3="4.24952"
                           yFract="0.54720956"
                           z3="8.11674"
                           zFract="0.31239137"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58587"
                           xFract="0.46175153"
                           y3="0.07267"
                           yFract="0.0093577"
                           z3="8.65927"
                           zFract="0.33327188"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63434"
                           xFract="0.98307193"
                           y3="4.13889"
                           yFract="0.53296376"
                           z3="8.21321"
                           zFract="0.31610424"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0688"
                           xFract="0.00885936"
                           y3="7.74324"
                           yFract="0.99709495"
                           z3="8.58121"
                           zFract="0.33026756"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89336"
                           xFract="0.24380746"
                           y3="1.9837"
                           yFract="0.25544052"
                           z3="11.01796"
                           zFract="0.42405148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98735"
                           xFract="0.25591053"
                           y3="6.09887"
                           yFract="0.78534987"
                           z3="11.11756"
                           zFract="0.42788482"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94677"
                           xFract="0.50822452"
                           y3="4.1571"
                           yFract="0.53530866"
                           z3="11.05957"
                           zFract="0.42565294"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11844"
                           xFract="0.01525149"
                           y3="4.01615"
                           yFract="0.51715857"
                           z3="11.11369"
                           zFract="0.42773587"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99734"
                           xFract="0.25719694"
                           y3="3.83063"
                           yFract="0.49326921"
                           z3="11.59211"
                           zFract="0.44614896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85057"
                           xFract="0.23829741"
                           y3="4.0693"
                           yFract="0.52400268"
                           z3="6.84867"
                           zFract="0.26358679"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94682"
                           xFract="0.25069149"
                           y3="7.73038"
                           yFract="0.99543898"
                           z3="6.78337"
                           zFract="0.26107356"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7846"
                           xFract="0.7448814"
                           y3="3.99071"
                           yFract="0.51388267"
                           z3="6.74061"
                           zFract="0.25942785"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74352"
                           xFract="0.73959154"
                           y3="0.24007"
                           yFract="0.03091375"
                           z3="7.30012"
                           zFract="0.28096187"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69375"
                           xFract="0.4756432"
                           y3="2.1557"
                           yFract="0.27758892"
                           z3="9.6367"
                           zFract="0.37089052"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72401"
                           xFract="0.47953978"
                           y3="5.97194"
                           yFract="0.76900513"
                           z3="9.78388"
                           zFract="0.37655508"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.03789"
                           xFract="0.00487909"
                           y3="2.09891"
                           yFract="0.27027608"
                           z3="9.69967"
                           zFract="0.37331406"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10452"
                           xFract="0.01345901"
                           y3="5.78225"
                           yFract="0.74457879"
                           z3="10.00128"
                           zFract="0.38492222"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00165"
                           xFract="0.25775194"
                           y3="1.93449"
                           yFract="0.24910376"
                           z3="5.55952"
                           zFract="0.21397089"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96255"
                           xFract="0.25271704"
                           y3="5.86582"
                           yFract="0.75534008"
                           z3="5.30201"
                           zFract="0.20406002"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7403"
                           xFract="0.7391769"
                           y3="2.04552"
                           yFract="0.26340107"
                           z3="5.6785"
                           zFract="0.21855011"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70644"
                           xFract="0.73481676"
                           y3="5.87136"
                           yFract="0.75605347"
                           z3="5.45367"
                           zFract="0.20989701"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81639"
                           xFract="0.49143552"
                           y3="3.95966"
                           yFract="0.50988436"
                           z3="5.43285"
                           zFract="0.2090957"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7680"
                           xFract="0.48520436"
                           y3="0.10351"
                           yFract="0.01332896"
                           z3="5.76294"
                           zFract="0.22179997"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11414"
                           xFract="0.01469778"
                           y3="3.89273"
                           yFract="0.50126581"
                           z3="5.36707"
                           zFract="0.20656401"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0168"
                           xFract="0.00216333"
                           y3="0.09453"
                           yFract="0.0121726"
                           z3="5.64094"
                           zFract="0.21710452"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91663"
                           xFract="0.24680394"
                           y3="2.23097"
                           yFract="0.28728141"
                           z3="8.33785"
                           zFract="0.3209013"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99638"
                           xFract="0.25707332"
                           y3="5.81542"
                           yFract="0.74885009"
                           z3="8.17741"
                           zFract="0.31472639"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67204"
                           xFract="0.73038708"
                           y3="2.06729"
                           yFract="0.26620438"
                           z3="8.57114"
                           zFract="0.32988"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77427"
                           xFract="0.74355121"
                           y3="6.63089"
                           yFract="0.85385794"
                           z3="9.93548"
                           zFract="0.38238975"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.11783"
                           xFract="0.53025187"
                           y3="4.24735"
                           yFract="0.54693013"
                           z3="8.11531"
                           zFract="0.31233633"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5832"
                           xFract="0.46140771"
                           y3="0.06445"
                           yFract="0.00829921"
                           z3="8.66876"
                           zFract="0.33363713"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63862"
                           xFract="0.98362307"
                           y3="4.13173"
                           yFract="0.53204177"
                           z3="8.20368"
                           zFract="0.31573746"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06045"
                           xFract="0.00778413"
                           y3="7.74402"
                           yFract="0.9971954"
                           z3="8.57984"
                           zFract="0.33021484"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89427"
                           xFract="0.24392464"
                           y3="1.99414"
                           yFract="0.25678488"
                           z3="11.02947"
                           zFract="0.42449447"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98404"
                           xFract="0.2554843"
                           y3="6.10317"
                           yFract="0.78590358"
                           z3="11.11246"
                           zFract="0.42768853"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94622"
                           xFract="0.5081537"
                           y3="4.16302"
                           yFract="0.53607098"
                           z3="11.06983"
                           zFract="0.42604782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12399"
                           xFract="0.01596616"
                           y3="4.01113"
                           yFract="0.51651214"
                           z3="11.11285"
                           zFract="0.42770354"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99633"
                           xFract="0.25706688"
                           y3="3.83164"
                           yFract="0.49339926"
                           z3="11.59275"
                           zFract="0.44617359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84803"
                           xFract="0.23797033"
                           y3="4.07179"
                           yFract="0.52432332"
                           z3="6.85078"
                           zFract="0.26366799"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94644"
                           xFract="0.25064256"
                           y3="7.73203"
                           yFract="0.99565145"
                           z3="6.78142"
                           zFract="0.26099851"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78826"
                           xFract="0.7453527"
                           y3="3.98882"
                           yFract="0.51363929"
                           z3="6.73907"
                           zFract="0.25936858"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74377"
                           xFract="0.73962373"
                           y3="0.24512"
                           yFract="0.03156404"
                           z3="7.29956"
                           zFract="0.28094032"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69344"
                           xFract="0.47560329"
                           y3="2.15724"
                           yFract="0.27778722"
                           z3="9.63607"
                           zFract="0.37086627"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72313"
                           xFract="0.47942646"
                           y3="5.97213"
                           yFract="0.76902959"
                           z3="9.78348"
                           zFract="0.37653968"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.0414"
                           xFract="0.00533107"
                           y3="2.09902"
                           yFract="0.27029025"
                           z3="9.70059"
                           zFract="0.37334947"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10548"
                           xFract="0.01358263"
                           y3="5.77915"
                           yFract="0.74417961"
                           z3="10.0005"
                           zFract="0.3848922"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99739"
                           xFract="0.25720338"
                           y3="1.92084"
                           yFract="0.24734606"
                           z3="5.55284"
                           zFract="0.21371379"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96577"
                           xFract="0.25313168"
                           y3="5.86822"
                           yFract="0.75564913"
                           z3="5.31178"
                           zFract="0.20443605"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74655"
                           xFract="0.73998171"
                           y3="2.04567"
                           yFract="0.26342038"
                           z3="5.67967"
                           zFract="0.21859514"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71915"
                           xFract="0.73645342"
                           y3="5.87011"
                           yFract="0.7558925"
                           z3="5.45672"
                           zFract="0.21001439"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80917"
                           xFract="0.49050581"
                           y3="3.96212"
                           yFract="0.51020114"
                           z3="5.43954"
                           zFract="0.20935318"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77312"
                           xFract="0.48586366"
                           y3="0.10366"
                           yFract="0.01334827"
                           z3="5.76688"
                           zFract="0.22195161"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11435"
                           xFract="0.01472482"
                           y3="3.89696"
                           yFract="0.5018105"
                           z3="5.37598"
                           zFract="0.20690693"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01494"
                           xFract="0.00192382"
                           y3="0.09337"
                           yFract="0.01202323"
                           z3="5.64604"
                           zFract="0.21730081"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91129"
                           xFract="0.2461163"
                           y3="2.2337"
                           yFract="0.28763295"
                           z3="8.34055"
                           zFract="0.32100521"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99805"
                           xFract="0.25728837"
                           y3="5.81357"
                           yFract="0.74861186"
                           z3="8.17629"
                           zFract="0.31468329"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66455"
                           xFract="0.7294226"
                           y3="2.06822"
                           yFract="0.26632414"
                           z3="8.57135"
                           zFract="0.32988808"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7775"
                           xFract="0.74396714"
                           y3="6.63264"
                           yFract="0.85408329"
                           z3="9.92099"
                           zFract="0.38183207"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12391"
                           xFract="0.53103479"
                           y3="4.24508"
                           yFract="0.54663782"
                           z3="8.11429"
                           zFract="0.31229708"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58082"
                           xFract="0.46110124"
                           y3="0.05725"
                           yFract="0.00737207"
                           z3="8.67785"
                           zFract="0.33398698"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64255"
                           xFract="0.98412913"
                           y3="4.12473"
                           yFract="0.53114038"
                           z3="8.19423"
                           zFract="0.31537375"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05225"
                           xFract="0.00672822"
                           y3="7.74483"
                           yFract="0.9972997"
                           z3="8.57836"
                           zFract="0.33015787"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89604"
                           xFract="0.24415257"
                           y3="2.00435"
                           yFract="0.25809962"
                           z3="11.04117"
                           zFract="0.42494477"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98041"
                           xFract="0.25501687"
                           y3="6.10733"
                           yFract="0.78643926"
                           z3="11.1074"
                           zFract="0.42749378"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94515"
                           xFract="0.50801592"
                           y3="4.16786"
                           yFract="0.53669422"
                           z3="11.0798"
                           zFract="0.42643153"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12933"
                           xFract="0.01665379"
                           y3="4.00594"
                           yFract="0.51584383"
                           z3="11.11251"
                           zFract="0.42769045"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99541"
                           xFract="0.25694841"
                           y3="3.83279"
                           yFract="0.49354735"
                           z3="11.59325"
                           zFract="0.44619284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84557"
                           xFract="0.23765356"
                           y3="4.07417"
                           yFract="0.52462979"
                           z3="6.85288"
                           zFract="0.26374882"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94595"
                           xFract="0.25057946"
                           y3="7.73373"
                           yFract="0.99587035"
                           z3="6.77963"
                           zFract="0.26092962"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79188"
                           xFract="0.74581885"
                           y3="3.98689"
                           yFract="0.51339076"
                           z3="6.73759"
                           zFract="0.25931162"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74407"
                           xFract="0.73966237"
                           y3="0.25003"
                           yFract="0.0321963"
                           z3="7.29892"
                           zFract="0.28091569"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69309"
                           xFract="0.47555822"
                           y3="2.15886"
                           yFract="0.27799583"
                           z3="9.63549"
                           zFract="0.37084395"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72227"
                           xFract="0.47931572"
                           y3="5.9722"
                           yFract="0.76903861"
                           z3="9.78314"
                           zFract="0.3765266"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.04491"
                           xFract="0.00578305"
                           y3="2.09914"
                           yFract="0.2703057"
                           z3="9.70148"
                           zFract="0.37338373"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10642"
                           xFract="0.01370368"
                           y3="5.77617"
                           yFract="0.74379587"
                           z3="9.99962"
                           zFract="0.38485833"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99284"
                           xFract="0.25661748"
                           y3="1.90768"
                           yFract="0.24565145"
                           z3="5.54582"
                           zFract="0.21344361"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96842"
                           xFract="0.25347292"
                           y3="5.87077"
                           yFract="0.75597749"
                           z3="5.32218"
                           zFract="0.20483631"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75294"
                           xFract="0.74080455"
                           y3="2.04587"
                           yFract="0.26344614"
                           z3="5.68037"
                           zFract="0.21862208"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73219"
                           xFract="0.73813258"
                           y3="5.86864"
                           yFract="0.75570321"
                           z3="5.46016"
                           zFract="0.21014679"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80203"
                           xFract="0.48958639"
                           y3="3.96422"
                           yFract="0.51047155"
                           z3="5.44617"
                           zFract="0.20960835"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77893"
                           xFract="0.48661181"
                           y3="0.10354"
                           yFract="0.01333282"
                           z3="5.7700"
                           zFract="0.22207169"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11402"
                           xFract="0.01468233"
                           y3="3.90119"
                           yFract="0.5023552"
                           z3="5.38506"
                           zFract="0.20725639"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01287"
                           xFract="0.00165727"
                           y3="0.09205"
                           yFract="0.01185325"
                           z3="5.65058"
                           zFract="0.21747554"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90635"
                           xFract="0.24548018"
                           y3="2.23663"
                           yFract="0.28801025"
                           z3="8.34282"
                           zFract="0.32109258"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99939"
                           xFract="0.25746092"
                           y3="5.81167"
                           yFract="0.7483672"
                           z3="8.17535"
                           zFract="0.31464711"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65697"
                           xFract="0.72844652"
                           y3="2.06935"
                           yFract="0.26646965"
                           z3="8.57185"
                           zFract="0.32990732"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78102"
                           xFract="0.74442041"
                           y3="6.63416"
                           yFract="0.85427902"
                           z3="9.90672"
                           zFract="0.38128286"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12966"
                           xFract="0.53177522"
                           y3="4.24272"
                           yFract="0.54633393"
                           z3="8.1137"
                           zFract="0.31227437"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5787"
                           xFract="0.46082825"
                           y3="0.05116"
                           yFract="0.00658786"
                           z3="8.68647"
                           zFract="0.33431874"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64611"
                           xFract="0.98458755"
                           y3="4.1179"
                           yFract="0.53026089"
                           z3="8.18489"
                           zFract="0.31501428"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04427"
                           xFract="0.00570064"
                           y3="7.74569"
                           yFract="0.99741044"
                           z3="8.57674"
                           zFract="0.33009553"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.89867"
                           xFract="0.24449123"
                           y3="2.01425"
                           yFract="0.25937444"
                           z3="11.05298"
                           zFract="0.42539931"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97645"
                           xFract="0.25450694"
                           y3="6.11133"
                           yFract="0.78695434"
                           z3="11.10237"
                           zFract="0.42730019"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94356"
                           xFract="0.50781117"
                           y3="4.17164"
                           yFract="0.53718097"
                           z3="11.08947"
                           zFract="0.42680371"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13441"
                           xFract="0.01730794"
                           y3="4.0006"
                           yFract="0.5151562"
                           z3="11.11264"
                           zFract="0.42769546"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9946"
                           xFract="0.25684411"
                           y3="3.83409"
                           yFract="0.49371475"
                           z3="11.59363"
                           zFract="0.44620746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8432"
                           xFract="0.23734837"
                           y3="4.07645"
                           yFract="0.52492338"
                           z3="6.85499"
                           zFract="0.26383002"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94536"
                           xFract="0.25050349"
                           y3="7.73546"
                           yFract="0.99609313"
                           z3="6.7780"
                           zFract="0.26086689"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79547"
                           xFract="0.74628113"
                           y3="3.98495"
                           yFract="0.51314095"
                           z3="6.73617"
                           zFract="0.25925696"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74441"
                           xFract="0.73970615"
                           y3="0.2548"
                           yFract="0.03281053"
                           z3="7.29823"
                           zFract="0.28088913"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69268"
                           xFract="0.47550542"
                           y3="2.16058"
                           yFract="0.27821731"
                           z3="9.63495"
                           zFract="0.37082317"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72146"
                           xFract="0.47921141"
                           y3="5.97215"
                           yFract="0.76903217"
                           z3="9.78284"
                           zFract="0.37651505"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.04839"
                           xFract="0.00623117"
                           y3="2.09925"
                           yFract="0.27031986"
                           z3="9.70234"
                           zFract="0.37341683"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10733"
                           xFract="0.01382086"
                           y3="5.7733"
                           yFract="0.74342631"
                           z3="9.99861"
                           zFract="0.38481946"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98803"
                           xFract="0.25599809"
                           y3="1.89507"
                           yFract="0.24402766"
                           z3="5.53846"
                           zFract="0.21316035"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9705"
                           xFract="0.25374076"
                           y3="5.87347"
                           yFract="0.75632517"
                           z3="5.33312"
                           zFract="0.20525736"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75944"
                           xFract="0.74164156"
                           y3="2.0461"
                           yFract="0.26347575"
                           z3="5.68057"
                           zFract="0.21862978"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74551"
                           xFract="0.73984779"
                           y3="5.86698"
                           yFract="0.75548945"
                           z3="5.46394"
                           zFract="0.21029227"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7950"
                           xFract="0.48868114"
                           y3="3.96593"
                           yFract="0.51069175"
                           z3="5.45268"
                           zFract="0.20985891"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78542"
                           xFract="0.48744753"
                           y3="0.10317"
                           yFract="0.01328517"
                           z3="5.7723"
                           zFract="0.22216021"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11317"
                           xFract="0.01457287"
                           y3="3.90539"
                           yFract="0.50289603"
                           z3="5.39421"
                           zFract="0.20760855"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01058"
                           xFract="0.00136238"
                           y3="0.09058"
                           yFract="0.01166396"
                           z3="5.65455"
                           zFract="0.21762834"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90186"
                           xFract="0.24490201"
                           y3="2.23976"
                           yFract="0.2884133"
                           z3="8.34466"
                           zFract="0.32116339"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00036"
                           xFract="0.25758583"
                           y3="5.80974"
                           yFract="0.74811867"
                           z3="8.17462"
                           zFract="0.31461901"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64931"
                           xFract="0.72746015"
                           y3="2.07069"
                           yFract="0.2666422"
                           z3="8.57266"
                           zFract="0.3299385"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7848"
                           xFract="0.74490716"
                           y3="6.63543"
                           yFract="0.85444256"
                           z3="9.89267"
                           zFract="0.38074211"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.13506"
                           xFract="0.53247058"
                           y3="4.24027"
                           yFract="0.54601844"
                           z3="8.11355"
                           zFract="0.3122686"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57683"
                           xFract="0.46058745"
                           y3="0.04627"
                           yFract="0.00595818"
                           z3="8.6946"
                           zFract="0.33463164"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64928"
                           xFract="0.98499575"
                           y3="4.11124"
                           yFract="0.52940328"
                           z3="8.17573"
                           zFract="0.31466174"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03655"
                           xFract="0.00470653"
                           y3="7.7466"
                           yFract="0.99752762"
                           z3="8.57503"
                           zFract="0.33002971"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90212"
                           xFract="0.24493549"
                           y3="2.02379"
                           yFract="0.2606029"
                           z3="11.06482"
                           zFract="0.425855"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97214"
                           xFract="0.25395194"
                           y3="6.11519"
                           yFract="0.78745139"
                           z3="11.0974"
                           zFract="0.42710891"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94146"
                           xFract="0.50754076"
                           y3="4.17438"
                           yFract="0.5375338"
                           z3="11.09881"
                           zFract="0.42716318"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1392"
                           xFract="0.01792475"
                           y3="3.99518"
                           yFract="0.51445827"
                           z3="11.11322"
                           zFract="0.42771778"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99391"
                           xFract="0.25675526"
                           y3="3.83555"
                           yFract="0.49390275"
                           z3="11.5939"
                           zFract="0.44621785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84093"
                           xFract="0.23705607"
                           y3="4.07863"
                           yFract="0.5252041"
                           z3="6.8571"
                           zFract="0.26391123"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94468"
                           xFract="0.25041593"
                           y3="7.73723"
                           yFract="0.99632105"
                           z3="6.77654"
                           zFract="0.2608107"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79902"
                           xFract="0.74673826"
                           y3="3.98299"
                           yFract="0.51288856"
                           z3="6.73481"
                           zFract="0.25920462"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74481"
                           xFract="0.73975766"
                           y3="0.25941"
                           yFract="0.03340416"
                           z3="7.29747"
                           zFract="0.28085988"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69222"
                           xFract="0.47544619"
                           y3="2.16237"
                           yFract="0.27844781"
                           z3="9.63446"
                           zFract="0.37080431"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72068"
                           xFract="0.47911097"
                           y3="5.97198"
                           yFract="0.76901028"
                           z3="9.78259"
                           zFract="0.37650543"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.05184"
                           xFract="0.00667542"
                           y3="2.09935"
                           yFract="0.27033274"
                           z3="9.70318"
                           zFract="0.37344915"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10821"
                           xFract="0.01393417"
                           y3="5.77055"
                           yFract="0.74307219"
                           z3="9.9975"
                           zFract="0.38477674"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98298"
                           xFract="0.25534781"
                           y3="1.88304"
                           yFract="0.24247856"
                           z3="5.53077"
                           zFract="0.21286438"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97201"
                           xFract="0.2539352"
                           y3="5.87633"
                           yFract="0.75669345"
                           z3="5.34452"
                           zFract="0.20569612"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76604"
                           xFract="0.74249144"
                           y3="2.04636"
                           yFract="0.26350923"
                           z3="5.68023"
                           zFract="0.21861669"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75903"
                           xFract="0.74158876"
                           y3="5.8651"
                           yFract="0.75524737"
                           z3="5.4680"
                           zFract="0.21044853"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78811"
                           xFract="0.48779392"
                           y3="3.96724"
                           yFract="0.51086044"
                           z3="5.45901"
                           zFract="0.21010253"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79257"
                           xFract="0.48836823"
                           y3="0.10256"
                           yFract="0.01320662"
                           z3="5.77377"
                           zFract="0.22221679"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11181"
                           xFract="0.01439774"
                           y3="3.90952"
                           yFract="0.50342785"
                           z3="5.40334"
                           zFract="0.20795994"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00808"
                           xFract="0.00104046"
                           y3="0.08896"
                           yFract="0.01145536"
                           z3="5.65794"
                           zFract="0.21775881"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89785"
                           xFract="0.24438564"
                           y3="2.24303"
                           yFract="0.28883438"
                           z3="8.34607"
                           zFract="0.32121766"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00096"
                           xFract="0.25766309"
                           y3="5.80779"
                           yFract="0.74786757"
                           z3="8.17411"
                           zFract="0.31459939"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64161"
                           xFract="0.72646862"
                           y3="2.07226"
                           yFract="0.26684437"
                           z3="8.5738"
                           zFract="0.32998237"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78884"
                           xFract="0.74542739"
                           y3="6.63643"
                           yFract="0.85457133"
                           z3="9.87887"
                           zFract="0.38021099"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.1401"
                           xFract="0.53311958"
                           y3="4.23776"
                           yFract="0.54569523"
                           z3="8.11386"
                           zFract="0.31228053"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57516"
                           xFract="0.4603724"
                           y3="0.04261"
                           yFract="0.00548688"
                           z3="8.7022"
                           zFract="0.33492414"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65204"
                           xFract="0.98535116"
                           y3="4.10479"
                           yFract="0.52857272"
                           z3="8.16682"
                           zFract="0.31431881"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02916"
                           xFract="0.00375493"
                           y3="7.74756"
                           yFract="0.99765124"
                           z3="8.57321"
                           zFract="0.32995967"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.90638"
                           xFract="0.24548405"
                           y3="2.03289"
                           yFract="0.2617747"
                           z3="11.07666"
                           zFract="0.42631068"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96752"
                           xFract="0.25335703"
                           y3="6.11893"
                           yFract="0.78793299"
                           z3="11.0925"
                           zFract="0.42692032"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93886"
                           xFract="0.50720595"
                           y3="4.17611"
                           yFract="0.53775657"
                           z3="11.10781"
                           zFract="0.42750956"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14366"
                           xFract="0.01849906"
                           y3="3.98968"
                           yFract="0.51375003"
                           z3="11.11424"
                           zFract="0.42775704"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99334"
                           xFract="0.25668186"
                           y3="3.83718"
                           yFract="0.49411265"
                           z3="11.59407"
                           zFract="0.4462244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83875"
                           xFract="0.23677535"
                           y3="4.08071"
                           yFract="0.52547194"
                           z3="6.85921"
                           zFract="0.26399244"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9439"
                           xFract="0.25031549"
                           y3="7.73904"
                           yFract="0.99655412"
                           z3="6.77524"
                           zFract="0.26076066"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80252"
                           xFract="0.74718896"
                           y3="3.98102"
                           yFract="0.51263489"
                           z3="6.73353"
                           zFract="0.25915536"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74527"
                           xFract="0.73981689"
                           y3="0.26387"
                           yFract="0.03397847"
                           z3="7.29666"
                           zFract="0.28082871"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69172"
                           xFract="0.4753818"
                           y3="2.16425"
                           yFract="0.2786899"
                           z3="9.63402"
                           zFract="0.37078737"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71995"
                           xFract="0.47901697"
                           y3="5.97168"
                           yFract="0.76897164"
                           z3="9.78239"
                           zFract="0.37649773"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.05527"
                           xFract="0.0071171"
                           y3="2.09944"
                           yFract="0.27034433"
                           z3="9.70399"
                           zFract="0.37348033"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10905"
                           xFract="0.01404234"
                           y3="5.76792"
                           yFract="0.74273352"
                           z3="9.99628"
                           zFract="0.38472978"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9777"
                           xFract="0.2546679"
                           y3="1.87162"
                           yFract="0.24100801"
                           z3="5.52273"
                           zFract="0.21255494"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97298"
                           xFract="0.25406011"
                           y3="5.87934"
                           yFract="0.75708105"
                           z3="5.35628"
                           zFract="0.20614873"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77271"
                           xFract="0.74335033"
                           y3="2.04667"
                           yFract="0.26354915"
                           z3="5.67933"
                           zFract="0.21858205"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77269"
                           xFract="0.74334776"
                           y3="5.86303"
                           yFract="0.75498081"
                           z3="5.47231"
                           zFract="0.21061441"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78139"
                           xFract="0.48692858"
                           y3="3.96816"
                           yFract="0.51097891"
                           z3="5.46511"
                           zFract="0.2103373"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80035"
                           xFract="0.48937006"
                           y3="0.10171"
                           yFract="0.01309717"
                           z3="5.77444"
                           zFract="0.22224258"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10995"
                           xFract="0.01415823"
                           y3="3.91357"
                           yFract="0.50394937"
                           z3="5.4124"
                           zFract="0.20830864"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00538"
                           xFract="0.00069278"
                           y3="0.08719"
                           yFract="0.01122743"
                           z3="5.66074"
                           zFract="0.21786657"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89436"
                           xFract="0.24393623"
                           y3="2.24644"
                           yFract="0.28927348"
                           z3="8.34706"
                           zFract="0.32125576"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00119"
                           xFract="0.2576927"
                           y3="5.80584"
                           yFract="0.74761647"
                           z3="8.17385"
                           zFract="0.31458938"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63391"
                           xFract="0.72547709"
                           y3="2.07405"
                           yFract="0.26707487"
                           z3="8.57526"
                           zFract="0.33003856"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79309"
                           xFract="0.74597466"
                           y3="6.63714"
                           yFract="0.85466275"
                           z3="9.86534"
                           zFract="0.37969025"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14474"
                           xFract="0.53371707"
                           y3="4.2352"
                           yFract="0.54536558"
                           z3="8.11465"
                           zFract="0.31231093"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57368"
                           xFract="0.46018182"
                           y3="0.04023"
                           yFract="0.00518041"
                           z3="8.70925"
                           zFract="0.33519548"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65441"
                           xFract="0.98565634"
                           y3="4.09854"
                           yFract="0.52776791"
                           z3="8.1582"
                           zFract="0.31398705"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02213"
                           xFract="0.00284967"
                           y3="7.74854"
                           yFract="0.99777743"
                           z3="8.57128"
                           zFract="0.32988538"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.91141"
                           xFract="0.24613176"
                           y3="2.04148"
                           yFract="0.26288084"
                           z3="11.08842"
                           zFract="0.4267633"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9626"
                           xFract="0.25272348"
                           y3="6.12257"
                           yFract="0.78840171"
                           z3="11.08769"
                           zFract="0.4267352"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93579"
                           xFract="0.50681063"
                           y3="4.17686"
                           yFract="0.53785315"
                           z3="11.11644"
                           zFract="0.42784171"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14777"
                           xFract="0.0190283"
                           y3="3.98418"
                           yFract="0.5130418"
                           z3="11.11566"
                           zFract="0.42781169"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9929"
                           xFract="0.2566252"
                           y3="3.83898"
                           yFract="0.49434443"
                           z3="11.59413"
                           zFract="0.44622671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83667"
                           xFract="0.23650751"
                           y3="4.08268"
                           yFract="0.52572562"
                           z3="6.86132"
                           zFract="0.26407365"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94302"
                           xFract="0.25020217"
                           y3="7.74087"
                           yFract="0.99678977"
                           z3="6.7741"
                           zFract="0.26071679"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80599"
                           xFract="0.74763579"
                           y3="3.97903"
                           yFract="0.51237863"
                           z3="6.73233"
                           zFract="0.25910917"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74577"
                           xFract="0.73988127"
                           y3="0.26817"
                           yFract="0.03453218"
                           z3="7.2958"
                           zFract="0.28079561"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69116"
                           xFract="0.47530969"
                           y3="2.16622"
                           yFract="0.27894357"
                           z3="9.63363"
                           zFract="0.37077236"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71926"
                           xFract="0.47892812"
                           y3="5.97125"
                           yFract="0.76891627"
                           z3="9.78224"
                           zFract="0.37649196"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.05867"
                           xFract="0.00755492"
                           y3="2.09952"
                           yFract="0.27035463"
                           z3="9.70478"
                           zFract="0.37351073"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10986"
                           xFract="0.01414664"
                           y3="5.76541"
                           yFract="0.74241031"
                           z3="9.99494"
                           zFract="0.38467821"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97222"
                           xFract="0.25396224"
                           y3="1.86086"
                           yFract="0.23962245"
                           z3="5.51435"
                           zFract="0.21223242"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97344"
                           xFract="0.25411934"
                           y3="5.88249"
                           yFract="0.75748667"
                           z3="5.36831"
                           zFract="0.20661173"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77945"
                           xFract="0.74421824"
                           y3="2.04701"
                           yFract="0.26359293"
                           z3="5.67785"
                           zFract="0.21852509"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78641"
                           xFract="0.74511448"
                           y3="5.86076"
                           yFract="0.75468851"
                           z3="5.4768"
                           zFract="0.21078722"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77484"
                           xFract="0.48608514"
                           y3="3.96869"
                           yFract="0.51104716"
                           z3="5.47092"
                           zFract="0.21056091"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80871"
                           xFract="0.49044657"
                           y3="0.10062"
                           yFract="0.01295681"
                           z3="5.7743"
                           zFract="0.22223719"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10763"
                           xFract="0.01385949"
                           y3="3.91755"
                           yFract="0.50446187"
                           z3="5.42131"
                           zFract="0.20865156"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00248"
                           xFract="0.00031935"
                           y3="0.08528"
                           yFract="0.01098148"
                           z3="5.66295"
                           zFract="0.21795163"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8914"
                           xFract="0.24355507"
                           y3="2.24995"
                           yFract="0.28972546"
                           z3="8.34765"
                           zFract="0.32127847"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00104"
                           xFract="0.25767339"
                           y3="5.8039"
                           yFract="0.74736666"
                           z3="8.17384"
                           zFract="0.31458899"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62625"
                           xFract="0.72449072"
                           y3="2.07608"
                           yFract="0.26733627"
                           z3="8.57705"
                           zFract="0.33010746"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79752"
                           xFract="0.74654511"
                           y3="6.63754"
                           yFract="0.85471426"
                           z3="9.8521"
                           zFract="0.37918068"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14897"
                           xFract="0.53426176"
                           y3="4.23259"
                           yFract="0.54502949"
                           z3="8.11592"
                           zFract="0.31235981"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57236"
                           xFract="0.46001185"
                           y3="0.03915"
                           yFract="0.00504134"
                           z3="8.71575"
                           zFract="0.33544564"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65636"
                           xFract="0.98590744"
                           y3="4.09251"
                           yFract="0.52699142"
                           z3="8.14993"
                           zFract="0.31366876"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0155"
                           xFract="0.00199593"
                           y3="7.74958"
                           yFract="0.99791135"
                           z3="8.56926"
                           zFract="0.32980764"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9172"
                           xFract="0.24687733"
                           y3="2.04951"
                           yFract="0.26391486"
                           z3="11.10005"
                           zFract="0.4272109"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95737"
                           xFract="0.25205001"
                           y3="6.1261"
                           yFract="0.78885627"
                           z3="11.08297"
                           zFract="0.42655354"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93225"
                           xFract="0.50635479"
                           y3="4.17668"
                           yFract="0.53782997"
                           z3="11.12469"
                           zFract="0.42815923"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15149"
                           xFract="0.01950733"
                           y3="3.97871"
                           yFract="0.51233743"
                           z3="11.11745"
                           zFract="0.42788058"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99259"
                           xFract="0.25658528"
                           y3="3.84096"
                           yFract="0.4945994"
                           z3="11.59411"
                           zFract="0.44622594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1O0O3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83468"
                           xFract="0.23625126"
                           y3="4.08455"
                           yFract="0.52596642"
                           z3="6.86344"
                           zFract="0.26415524"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94205"
                           xFract="0.25007726"
                           y3="7.74273"
                           yFract="0.99702928"
                           z3="6.77313"
                           zFract="0.26067945"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80941"
                           xFract="0.74807618"
                           y3="3.97704"
                           yFract="0.51212238"
                           z3="6.7312"
                           zFract="0.25906568"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74633"
                           xFract="0.73995339"
                           y3="0.27232"
                           yFract="0.03506657"
                           z3="7.29488"
                           zFract="0.2807602"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69056"
                           xFract="0.47523243"
                           y3="2.16827"
                           yFract="0.27920755"
                           z3="9.63329"
                           zFract="0.37075928"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71863"
                           xFract="0.478847"
                           y3="5.9707"
                           yFract="0.76884545"
                           z3="9.78214"
                           zFract="0.37648811"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.06204"
                           xFract="0.00798887"
                           y3="2.09958"
                           yFract="0.27036236"
                           z3="9.70555"
                           zFract="0.37354037"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11063"
                           xFract="0.0142458"
                           y3="5.76302"
                           yFract="0.74210255"
                           z3="9.99349"
                           zFract="0.3846224"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96654"
                           xFract="0.25323083"
                           y3="1.85076"
                           yFract="0.23832187"
                           z3="5.50562"
                           zFract="0.21189642"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9734"
                           xFract="0.25411419"
                           y3="5.88577"
                           yFract="0.75790904"
                           z3="5.38052"
                           zFract="0.20708166"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78621"
                           xFract="0.74508872"
                           y3="2.04737"
                           yFract="0.26363929"
                           z3="5.67577"
                           zFract="0.21844504"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80013"
                           xFract="0.7468812"
                           y3="5.8583"
                           yFract="0.75437173"
                           z3="5.48139"
                           zFract="0.21096388"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76849"
                           xFract="0.48526745"
                           y3="3.96886"
                           yFract="0.51106905"
                           z3="5.47641"
                           zFract="0.21077221"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81763"
                           xFract="0.4915952"
                           y3="0.09931"
                           yFract="0.01278812"
                           z3="5.77337"
                           zFract="0.2222014"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10486"
                           xFract="0.01350279"
                           y3="3.92142"
                           yFract="0.50496021"
                           z3="5.43001"
                           zFract="0.2089864"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7652"
                           xFract="0.99992274"
                           y3="0.08324"
                           yFract="0.01071879"
                           z3="5.66454"
                           zFract="0.21801282"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88902"
                           xFract="0.2432486"
                           y3="2.25354"
                           yFract="0.29018775"
                           z3="8.34782"
                           zFract="0.32128501"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00052"
                           xFract="0.25760643"
                           y3="5.8020"
                           yFract="0.747122"
                           z3="8.17412"
                           zFract="0.31459977"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61867"
                           xFract="0.72351464"
                           y3="2.0783"
                           yFract="0.26762214"
                           z3="8.57916"
                           zFract="0.33018866"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80208"
                           xFract="0.7471323"
                           y3="6.63761"
                           yFract="0.85472327"
                           z3="9.83915"
                           zFract="0.37868227"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15277"
                           xFract="0.53475109"
                           y3="4.22997"
                           yFract="0.54469211"
                           z3="8.11768"
                           zFract="0.31242755"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57116"
                           xFract="0.45985732"
                           y3="0.03936"
                           yFract="0.00506838"
                           z3="8.72168"
                           zFract="0.33567387"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65791"
                           xFract="0.98610703"
                           y3="4.0867"
                           yFract="0.52624327"
                           z3="8.14207"
                           zFract="0.31336625"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00931"
                           xFract="0.00119885"
                           y3="7.75068"
                           yFract="0.998053"
                           z3="8.56713"
                           zFract="0.32972566"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.9237"
                           xFract="0.24771434"
                           y3="2.05691"
                           yFract="0.26486775"
                           z3="11.11147"
                           zFract="0.42765043"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95187"
                           xFract="0.25134178"
                           y3="6.12954"
                           yFract="0.78929924"
                           z3="11.07836"
                           zFract="0.42637611"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92825"
                           xFract="0.50583971"
                           y3="4.17563"
                           yFract="0.53769476"
                           z3="11.13254"
                           zFract="0.42846135"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1548"
                           xFract="0.01993355"
                           y3="3.97328"
                           yFract="0.51163821"
                           z3="11.11959"
                           zFract="0.42796294"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99242"
                           xFract="0.25656339"
                           y3="3.84314"
                           yFract="0.49488012"
                           z3="11.59401"
                           zFract="0.44622209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83279"
                           xFract="0.23600788"
                           y3="4.08633"
                           yFract="0.52619563"
                           z3="6.86556"
                           zFract="0.26423684"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9410"
                           xFract="0.24994205"
                           y3="7.74463"
                           yFract="0.99727394"
                           z3="6.77231"
                           zFract="0.2606479"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8128"
                           xFract="0.74851271"
                           y3="3.97505"
                           yFract="0.51186613"
                           z3="6.73015"
                           zFract="0.25902527"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74694"
                           xFract="0.74003193"
                           y3="0.2763"
                           yFract="0.03557908"
                           z3="7.29392"
                           zFract="0.28072325"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68991"
                           xFract="0.47514873"
                           y3="2.17041"
                           yFract="0.27948312"
                           z3="9.63301"
                           zFract="0.3707485"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71805"
                           xFract="0.47877231"
                           y3="5.97001"
                           yFract="0.7687566"
                           z3="9.78209"
                           zFract="0.37648619"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.06538"
                           xFract="0.00841897"
                           y3="2.09962"
                           yFract="0.27036751"
                           z3="9.7063"
                           zFract="0.37356923"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11136"
                           xFract="0.0143398"
                           y3="5.76073"
                           yFract="0.74180767"
                           z3="9.99192"
                           zFract="0.38456198"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96073"
                           xFract="0.25248268"
                           y3="1.84133"
                           yFract="0.23710757"
                           z3="5.49655"
                           zFract="0.21154734"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97288"
                           xFract="0.25404723"
                           y3="5.88917"
                           yFract="0.75834685"
                           z3="5.39284"
                           zFract="0.20755583"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79298"
                           xFract="0.74596049"
                           y3="2.04778"
                           yFract="0.26369209"
                           z3="5.67308"
                           zFract="0.21834151"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81378"
                           xFract="0.7486389"
                           y3="5.85565"
                           yFract="0.75403049"
                           z3="5.48607"
                           zFract="0.211144"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76235"
                           xFract="0.48447681"
                           y3="3.96866"
                           yFract="0.51104329"
                           z3="5.48155"
                           zFract="0.21097003"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82703"
                           xFract="0.49280563"
                           y3="0.09776"
                           yFract="0.01258853"
                           z3="5.77167"
                           zFract="0.22213597"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10165"
                           xFract="0.01308944"
                           y3="3.92515"
                           yFract="0.50544052"
                           z3="5.43846"
                           zFract="0.20931162"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76196"
                           xFract="0.99950552"
                           y3="0.08108"
                           yFract="0.01044065"
                           z3="5.66551"
                           zFract="0.21805016"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8872"
                           xFract="0.24301424"
                           y3="2.25719"
                           yFract="0.29065776"
                           z3="8.34759"
                           zFract="0.32127616"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99963"
                           xFract="0.25749182"
                           y3="5.80015"
                           yFract="0.74688377"
                           z3="8.1747"
                           zFract="0.31462209"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61122"
                           xFract="0.72255531"
                           y3="2.08073"
                           yFract="0.26793505"
                           z3="8.58159"
                           zFract="0.33028219"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80674"
                           xFract="0.74773236"
                           y3="6.63734"
                           yFract="0.85468851"
                           z3="9.82651"
                           zFract="0.37819579"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15613"
                           xFract="0.53518375"
                           y3="4.22734"
                           yFract="0.54435345"
                           z3="8.11996"
                           zFract="0.3125153"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57009"
                           xFract="0.45971954"
                           y3="0.04085"
                           yFract="0.00526024"
                           z3="8.72703"
                           zFract="0.33587978"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65905"
                           xFract="0.98625383"
                           y3="4.08111"
                           yFract="0.52552345"
                           z3="8.13467"
                           zFract="0.31308145"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00361"
                           xFract="0.00046486"
                           y3="7.75187"
                           yFract="0.99820624"
                           z3="8.56492"
                           zFract="0.32964061"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.93088"
                           xFract="0.2486389"
                           y3="2.06361"
                           yFract="0.26573051"
                           z3="11.12264"
                           zFract="0.42808033"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94607"
                           xFract="0.25059492"
                           y3="6.1329"
                           yFract="0.7897319"
                           z3="11.07385"
                           zFract="0.42620254"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92384"
                           xFract="0.50527183"
                           y3="4.17374"
                           yFract="0.53745139"
                           z3="11.13998"
                           zFract="0.4287477"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15767"
                           xFract="0.02030312"
                           y3="3.96793"
                           yFract="0.51094929"
                           z3="11.12207"
                           zFract="0.42805839"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99239"
                           xFract="0.25655953"
                           y3="3.84553"
                           yFract="0.49518788"
                           z3="11.59383"
                           zFract="0.44621516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s10s16;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83098"
                           xFract="0.23577481"
                           y3="4.0880"
                           yFract="0.52641067"
                           z3="6.86769"
                           zFract="0.26431881"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93986"
                           xFract="0.24979526"
                           y3="7.74655"
                           yFract="0.99752118"
                           z3="6.77166"
                           zFract="0.26062288"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81615"
                           xFract="0.74894409"
                           y3="3.97304"
                           yFract="0.5116073"
                           z3="6.72918"
                           zFract="0.25898794"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74761"
                           xFract="0.74011821"
                           y3="0.28013"
                           yFract="0.03607227"
                           z3="7.2929"
                           zFract="0.280684"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68922"
                           xFract="0.47505988"
                           y3="2.17264"
                           yFract="0.27977027"
                           z3="9.63279"
                           zFract="0.37074003"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71753"
                           xFract="0.47870535"
                           y3="5.9692"
                           yFract="0.7686523"
                           z3="9.78208"
                           zFract="0.3764858"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.06869"
                           xFract="0.00884519"
                           y3="2.09964"
                           yFract="0.27037008"
                           z3="9.70703"
                           zFract="0.37359733"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11204"
                           xFract="0.01442736"
                           y3="5.75854"
                           yFract="0.74152566"
                           z3="9.99024"
                           zFract="0.38449732"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95478"
                           xFract="0.2517165"
                           y3="1.83256"
                           yFract="0.23597826"
                           z3="5.48715"
                           zFract="0.21118556"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97191"
                           xFract="0.25392233"
                           y3="5.89268"
                           yFract="0.75879884"
                           z3="5.40518"
                           zFract="0.20803076"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79974"
                           xFract="0.74683098"
                           y3="2.04825"
                           yFract="0.26375261"
                           z3="5.66979"
                           zFract="0.21821488"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82733"
                           xFract="0.75038373"
                           y3="5.85284"
                           yFract="0.75366865"
                           z3="5.49081"
                           zFract="0.21132643"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75644"
                           xFract="0.48371578"
                           y3="3.96811"
                           yFract="0.51097247"
                           z3="5.4863"
                           zFract="0.21115285"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.83684"
                           xFract="0.49406887"
                           y3="0.0960"
                           yFract="0.01236189"
                           z3="5.7692"
                           zFract="0.2220409"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09804"
                           xFract="0.01262458"
                           y3="3.92873"
                           yFract="0.50590152"
                           z3="5.44658"
                           zFract="0.20962413"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75858"
                           xFract="0.99907028"
                           y3="0.07879"
                           yFract="0.01014577"
                           z3="5.66586"
                           zFract="0.21806363"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88594"
                           xFract="0.24285199"
                           y3="2.26087"
                           yFract="0.29113163"
                           z3="8.34695"
                           zFract="0.32125153"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99839"
                           xFract="0.25733215"
                           y3="5.79839"
                           yFract="0.74665714"
                           z3="8.17562"
                           zFract="0.3146575"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60394"
                           xFract="0.72161786"
                           y3="2.08334"
                           yFract="0.26827114"
                           z3="8.58434"
                           zFract="0.33038803"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81146"
                           xFract="0.74834016"
                           y3="6.63668"
                           yFract="0.85460352"
                           z3="9.81419"
                           zFract="0.37772163"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15905"
                           xFract="0.53555976"
                           y3="4.2247"
                           yFract="0.5440135"
                           z3="8.12275"
                           zFract="0.31262268"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56912"
                           xFract="0.45959463"
                           y3="0.0436"
                           yFract="0.00561436"
                           z3="8.7318"
                           zFract="0.33606337"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65977"
                           xFract="0.98634655"
                           y3="4.07574"
                           yFract="0.52483196"
                           z3="8.12777"
                           zFract="0.31281588"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.7642"
                           xFract="0.99979397"
                           y3="7.75316"
                           yFract="0.99837235"
                           z3="8.56261"
                           zFract="0.3295517"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.93874"
                           xFract="0.24965103"
                           y3="2.06956"
                           yFract="0.26649669"
                           z3="11.13351"
                           zFract="0.42849869"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94001"
                           xFract="0.24981457"
                           y3="6.1362"
                           yFract="0.79015684"
                           z3="11.06945"
                           zFract="0.42603319"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91901"
                           xFract="0.50464988"
                           y3="4.17107"
                           yFract="0.53710757"
                           z3="11.14698"
                           zFract="0.42901711"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16005"
                           xFract="0.0206096"
                           y3="3.96268"
                           yFract="0.51027325"
                           z3="11.12486"
                           zFract="0.42816577"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9925"
                           xFract="0.25657369"
                           y3="3.84812"
                           yFract="0.49552139"
                           z3="11.59359"
                           zFract="0.44620592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82927"
                           xFract="0.23555461"
                           y3="4.08959"
                           yFract="0.52661542"
                           z3="6.86984"
                           zFract="0.26440156"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93863"
                           xFract="0.24963687"
                           y3="7.7485"
                           yFract="0.99777228"
                           z3="6.77116"
                           zFract="0.26060363"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81947"
                           xFract="0.7493716"
                           y3="3.97103"
                           yFract="0.51134848"
                           z3="6.72829"
                           zFract="0.25895368"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74833"
                           xFract="0.74021092"
                           y3="0.28382"
                           yFract="0.03654743"
                           z3="7.29185"
                           zFract="0.28064358"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68847"
                           xFract="0.4749633"
                           y3="2.17496"
                           yFract="0.28006902"
                           z3="9.63263"
                           zFract="0.37073388"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71706"
                           xFract="0.47864483"
                           y3="5.96825"
                           yFract="0.76852996"
                           z3="9.78213"
                           zFract="0.37648773"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.07198"
                           xFract="0.00926885"
                           y3="2.09964"
                           yFract="0.27037008"
                           z3="9.70775"
                           zFract="0.37362504"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11268"
                           xFract="0.01450977"
                           y3="5.75646"
                           yFract="0.74125782"
                           z3="9.98843"
                           zFract="0.38442766"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9487"
                           xFract="0.25093358"
                           y3="1.82446"
                           yFract="0.23493523"
                           z3="5.47744"
                           zFract="0.21081185"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97051"
                           xFract="0.25374205"
                           y3="5.89631"
                           yFract="0.75926627"
                           z3="5.41749"
                           zFract="0.20850454"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.80646"
                           xFract="0.74769631"
                           y3="2.04878"
                           yFract="0.26382086"
                           z3="5.66587"
                           zFract="0.21806401"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84076"
                           xFract="0.75211311"
                           y3="5.84986"
                           yFract="0.75328492"
                           z3="5.49562"
                           zFract="0.21151155"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75076"
                           xFract="0.48298437"
                           y3="3.9672"
                           yFract="0.51085529"
                           z3="5.49066"
                           zFract="0.21132065"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84696"
                           xFract="0.49537202"
                           y3="0.09401"
                           yFract="0.01210564"
                           z3="5.7660"
                           zFract="0.22191774"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09405"
                           xFract="0.01211079"
                           y3="3.93214"
                           yFract="0.50634062"
                           z3="5.45432"
                           zFract="0.20992202"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75508"
                           xFract="0.99861959"
                           y3="0.07638"
                           yFract="0.00983543"
                           z3="5.66559"
                           zFract="0.21805324"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88524"
                           xFract="0.24276185"
                           y3="2.2646"
                           yFract="0.29161194"
                           z3="8.34591"
                           zFract="0.3212115"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9968"
                           xFract="0.2571274"
                           y3="5.79674"
                           yFract="0.74644467"
                           z3="8.17692"
                           zFract="0.31470754"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59687"
                           xFract="0.72070746"
                           y3="2.08613"
                           yFract="0.26863041"
                           z3="8.58742"
                           zFract="0.33050657"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81621"
                           xFract="0.74895181"
                           y3="6.63562"
                           yFract="0.85446702"
                           z3="9.8022"
                           zFract="0.37726017"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16152"
                           xFract="0.53587782"
                           y3="4.22208"
                           yFract="0.54367612"
                           z3="8.12606"
                           zFract="0.31275007"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56825"
                           xFract="0.4594826"
                           y3="0.04754"
                           yFract="0.00612171"
                           z3="8.73598"
                           zFract="0.33622424"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66007"
                           xFract="0.98638518"
                           y3="4.07059"
                           yFract="0.52416879"
                           z3="8.12142"
                           zFract="0.31257149"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75954"
                           xFract="0.9991939"
                           y3="7.75457"
                           yFract="0.99855392"
                           z3="8.5602"
                           zFract="0.32945895"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.94723"
                           xFract="0.25074429"
                           y3="2.07472"
                           yFract="0.26716114"
                           z3="11.14407"
                           zFract="0.42890511"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93369"
                           xFract="0.24900075"
                           y3="6.13944"
                           yFract="0.79057406"
                           z3="11.06514"
                           zFract="0.42586731"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91379"
                           xFract="0.5039777"
                           y3="4.16766"
                           yFract="0.53666847"
                           z3="11.15355"
                           zFract="0.42926997"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16194"
                           xFract="0.02085297"
                           y3="3.95756"
                           yFract="0.50961395"
                           z3="11.12793"
                           zFract="0.42828393"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99276"
                           xFract="0.25660718"
                           y3="3.85093"
                           yFract="0.49588323"
                           z3="11.5933"
                           zFract="0.44619476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82765"
                           xFract="0.235346"
                           y3="4.09108"
                           yFract="0.52680728"
                           z3="6.8720"
                           zFract="0.26448469"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93733"
                           xFract="0.24946947"
                           y3="7.75049"
                           yFract="0.99802854"
                           z3="6.77082"
                           zFract="0.26059055"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82275"
                           xFract="0.74979397"
                           y3="3.96901"
                           yFract="0.51108836"
                           z3="6.72749"
                           zFract="0.25892289"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74911"
                           xFract="0.74031137"
                           y3="0.28735"
                           yFract="0.03700198"
                           z3="7.29074"
                           zFract="0.28060086"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68768"
                           xFract="0.47486157"
                           y3="2.17737"
                           yFract="0.28037936"
                           z3="9.63254"
                           zFract="0.37073041"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71665"
                           xFract="0.47859203"
                           y3="5.96717"
                           yFract="0.76839089"
                           z3="9.78223"
                           zFract="0.37649158"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.07526"
                           xFract="0.00969121"
                           y3="2.09962"
                           yFract="0.27036751"
                           z3="9.70846"
                           zFract="0.37365237"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11328"
                           xFract="0.01458704"
                           y3="5.75447"
                           yFract="0.74100157"
                           z3="9.98651"
                           zFract="0.38435376"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9425"
                           xFract="0.25013521"
                           y3="1.81703"
                           yFract="0.23397847"
                           z3="5.46742"
                           zFract="0.21042621"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96871"
                           xFract="0.25351026"
                           y3="5.90004"
                           yFract="0.75974658"
                           z3="5.42971"
                           zFract="0.20897485"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81315"
                           xFract="0.74855778"
                           y3="2.04936"
                           yFract="0.26389554"
                           z3="5.66132"
                           zFract="0.21788889"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85401"
                           xFract="0.75381931"
                           y3="5.84672"
                           yFract="0.75288058"
                           z3="5.50046"
                           zFract="0.21169783"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74532"
                           xFract="0.48228386"
                           y3="3.96595"
                           yFract="0.51069433"
                           z3="5.49459"
                           zFract="0.21147191"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85732"
                           xFract="0.49670607"
                           y3="0.09181"
                           yFract="0.01182235"
                           z3="5.76207"
                           zFract="0.22176649"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08973"
                           xFract="0.01155451"
                           y3="3.93536"
                           yFract="0.50675526"
                           z3="5.46163"
                           zFract="0.21020337"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75148"
                           xFract="0.99815602"
                           y3="0.07386"
                           yFract="0.00951093"
                           z3="5.66474"
                           zFract="0.21802052"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88506"
                           xFract="0.24273867"
                           y3="2.26833"
                           yFract="0.29209225"
                           z3="8.34446"
                           zFract="0.3211557"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99486"
                           xFract="0.25687759"
                           y3="5.79522"
                           yFract="0.74624894"
                           z3="8.17861"
                           zFract="0.31477258"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59007"
                           xFract="0.71983183"
                           y3="2.0891"
                           yFract="0.26901285"
                           z3="8.5908"
                           zFract="0.33063666"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82097"
                           xFract="0.74956476"
                           y3="6.63415"
                           yFract="0.85427773"
                           z3="9.79052"
                           zFract="0.37681063"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16352"
                           xFract="0.53613536"
                           y3="4.21949"
                           yFract="0.5433426"
                           z3="8.12989"
                           zFract="0.31289748"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56745"
                           xFract="0.45937959"
                           y3="0.05265"
                           yFract="0.00677973"
                           z3="8.73958"
                           zFract="0.3363628"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65994"
                           xFract="0.98636844"
                           y3="4.06564"
                           yFract="0.52353138"
                           z3="8.11564"
                           zFract="0.31234903"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75545"
                           xFract="0.99866723"
                           y3="7.7561"
                           yFract="0.99875093"
                           z3="8.55769"
                           zFract="0.32936234"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.95635"
                           xFract="0.25191867"
                           y3="2.07904"
                           yFract="0.26771743"
                           z3="11.15429"
                           zFract="0.42929845"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92714"
                           xFract="0.24815731"
                           y3="6.14265"
                           yFract="0.79098741"
                           z3="11.06094"
                           zFract="0.42570566"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90818"
                           xFract="0.5032553"
                           y3="4.16357"
                           yFract="0.5361418"
                           z3="11.15966"
                           zFract="0.42950513"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16331"
                           xFract="0.02102939"
                           y3="3.95257"
                           yFract="0.50897139"
                           z3="11.13126"
                           zFract="0.42841209"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99316"
                           xFract="0.25665868"
                           y3="3.85397"
                           yFract="0.49627469"
                           z3="11.59294"
                           zFract="0.44618091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82611"
                           xFract="0.2351477"
                           y3="4.09247"
                           yFract="0.52698627"
                           z3="6.87417"
                           zFract="0.26456821"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93594"
                           xFract="0.24929048"
                           y3="7.75251"
                           yFract="0.99828865"
                           z3="6.77063"
                           zFract="0.26058324"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8260"
                           xFract="0.75021247"
                           y3="3.96699"
                           yFract="0.51082825"
                           z3="6.72677"
                           zFract="0.25889518"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74994"
                           xFract="0.74041824"
                           y3="0.29075"
                           yFract="0.0374398"
                           z3="7.2896"
                           zFract="0.28055699"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68685"
                           xFract="0.47475469"
                           y3="2.17989"
                           yFract="0.28070386"
                           z3="9.63252"
                           zFract="0.37072964"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7163"
                           xFract="0.47854696"
                           y3="5.96596"
                           yFract="0.76823508"
                           z3="9.78236"
                           zFract="0.37649658"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.07852"
                           xFract="0.010111"
                           y3="2.09956"
                           yFract="0.27035978"
                           z3="9.70916"
                           zFract="0.37367931"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11383"
                           xFract="0.01465786"
                           y3="5.75257"
                           yFract="0.74075691"
                           z3="9.98445"
                           zFract="0.38427448"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93619"
                           xFract="0.24932267"
                           y3="1.81027"
                           yFract="0.23310799"
                           z3="5.45712"
                           zFract="0.21002979"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96653"
                           xFract="0.25322954"
                           y3="5.9039"
                           yFract="0.76024363"
                           z3="5.44181"
                           zFract="0.20944055"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81978"
                           xFract="0.74941152"
                           y3="2.0500"
                           yFract="0.26397795"
                           z3="5.65615"
                           zFract="0.21768992"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86709"
                           xFract="0.75550362"
                           y3="5.84341"
                           yFract="0.75245435"
                           z3="5.50532"
                           zFract="0.21188488"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74013"
                           xFract="0.48161555"
                           y3="3.96438"
                           yFract="0.51049216"
                           z3="5.4981"
                           zFract="0.211607"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86788"
                           xFract="0.49806588"
                           y3="0.08942"
                           yFract="0.01151459"
                           z3="5.7574"
                           zFract="0.22158675"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08508"
                           xFract="0.01095573"
                           y3="3.93841"
                           yFract="0.50714801"
                           z3="5.46848"
                           zFract="0.210467"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74779"
                           xFract="0.99768086"
                           y3="0.07121"
                           yFract="0.00916969"
                           z3="5.66329"
                           zFract="0.21796471"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88542"
                           xFract="0.24278503"
                           y3="2.27204"
                           yFract="0.29256999"
                           z3="8.3426"
                           zFract="0.32108411"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99259"
                           xFract="0.25658528"
                           y3="5.79386"
                           yFract="0.74607381"
                           z3="8.18072"
                           zFract="0.31485379"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58358"
                           xFract="0.71899611"
                           y3="2.09223"
                           yFract="0.2694159"
                           z3="8.59445"
                           zFract="0.33077714"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8257"
                           xFract="0.75017384"
                           y3="6.63226"
                           yFract="0.85403436"
                           z3="9.77916"
                           zFract="0.37637342"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16505"
                           xFract="0.53633238"
                           y3="4.21696"
                           yFract="0.54301682"
                           z3="8.13424"
                           zFract="0.3130649"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56672"
                           xFract="0.45928559"
                           y3="0.05886"
                           yFract="0.00757939"
                           z3="8.74259"
                           zFract="0.33647864"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65938"
                           xFract="0.98629632"
                           y3="4.06091"
                           yFract="0.5229223"
                           z3="8.11047"
                           zFract="0.31215005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75195"
                           xFract="0.99821654"
                           y3="7.75776"
                           yFract="0.99896469"
                           z3="8.55506"
                           zFract="0.32926112"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.96608"
                           xFract="0.2531716"
                           y3="2.0825"
                           yFract="0.26816297"
                           z3="11.16413"
                           zFract="0.42967717"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92038"
                           xFract="0.24728682"
                           y3="6.14586"
                           yFract="0.79140076"
                           z3="11.05685"
                           zFract="0.42554825"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90223"
                           xFract="0.50248912"
                           y3="4.15886"
                           yFract="0.5355353"
                           z3="11.16529"
                           zFract="0.42972181"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16415"
                           xFract="0.02113755"
                           y3="3.94774"
                           yFract="0.50834943"
                           z3="11.13484"
                           zFract="0.42854988"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9937"
                           xFract="0.25672822"
                           y3="3.85725"
                           yFract="0.49669706"
                           z3="11.59254"
                           zFract="0.44616551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82466"
                           xFract="0.23496098"
                           y3="4.09378"
                           yFract="0.52715496"
                           z3="6.87636"
                           zFract="0.2646525"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93447"
                           xFract="0.24910119"
                           y3="7.75457"
                           yFract="0.99855392"
                           z3="6.77059"
                           zFract="0.2605817"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82922"
                           xFract="0.75062711"
                           y3="3.96495"
                           yFract="0.51056556"
                           z3="6.72614"
                           zFract="0.25887094"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75083"
                           xFract="0.74053285"
                           y3="0.29401"
                           yFract="0.03785959"
                           z3="7.28841"
                           zFract="0.28051119"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68596"
                           xFract="0.47464009"
                           y3="2.18251"
                           yFract="0.28104123"
                           z3="9.63257"
                           zFract="0.37073157"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71601"
                           xFract="0.47850962"
                           y3="5.96463"
                           yFract="0.76806382"
                           z3="9.78255"
                           zFract="0.37650389"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.08176"
                           xFract="0.01052821"
                           y3="2.09949"
                           yFract="0.27035077"
                           z3="9.70986"
                           zFract="0.37370625"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11433"
                           xFract="0.01472224"
                           y3="5.75076"
                           yFract="0.74052384"
                           z3="9.98228"
                           zFract="0.38419096"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92978"
                           xFract="0.24849726"
                           y3="1.80414"
                           yFract="0.23231863"
                           z3="5.44652"
                           zFract="0.20962182"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9640"
                           xFract="0.25290376"
                           y3="5.90788"
                           yFract="0.76075614"
                           z3="5.45372"
                           zFract="0.20989893"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82636"
                           xFract="0.75025883"
                           y3="2.0507"
                           yFract="0.26406809"
                           z3="5.65036"
                           zFract="0.21746707"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87993"
                           xFract="0.75715702"
                           y3="5.83992"
                           yFract="0.75200494"
                           z3="5.51018"
                           zFract="0.21207193"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73521"
                           xFract="0.480982"
                           y3="3.9625"
                           yFract="0.51025007"
                           z3="5.50114"
                           zFract="0.211724"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87859"
                           xFract="0.499445"
                           y3="0.08683"
                           yFract="0.01118108"
                           z3="5.75199"
                           zFract="0.22137854"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08015"
                           xFract="0.01032089"
                           y3="3.94123"
                           yFract="0.50751114"
                           z3="5.47483"
                           zFract="0.2107114"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74404"
                           xFract="0.99719797"
                           y3="0.06844"
                           yFract="0.008813"
                           z3="5.66128"
                           zFract="0.21788736"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88627"
                           xFract="0.24289449"
                           y3="2.27571"
                           yFract="0.29304257"
                           z3="8.34035"
                           zFract="0.32099751"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99001"
                           xFract="0.25625306"
                           y3="5.79267"
                           yFract="0.74592057"
                           z3="8.18327"
                           zFract="0.31495193"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57747"
                           xFract="0.71820933"
                           y3="2.09549"
                           yFract="0.26983569"
                           z3="8.59834"
                           zFract="0.33092685"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83036"
                           xFract="0.75077391"
                           y3="6.62992"
                           yFract="0.85373303"
                           z3="9.76811"
                           zFract="0.37594813"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16611"
                           xFract="0.53646888"
                           y3="4.21452"
                           yFract="0.54270262"
                           z3="8.13911"
                           zFract="0.31325233"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56604"
                           xFract="0.45919802"
                           y3="0.06613"
                           yFract="0.00851554"
                           z3="8.74504"
                           zFract="0.33657294"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6584"
                           xFract="0.98617013"
                           y3="4.05639"
                           yFract="0.52234026"
                           z3="8.10594"
                           zFract="0.31197571"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74909"
                           xFract="0.99784826"
                           y3="7.75957"
                           yFract="0.99919776"
                           z3="8.55231"
                           zFract="0.32915528"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.97637"
                           xFract="0.25449664"
                           y3="2.08506"
                           yFract="0.26849262"
                           z3="11.17358"
                           zFract="0.43004087"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91345"
                           xFract="0.24639445"
                           y3="6.14908"
                           yFract="0.7918154"
                           z3="11.05285"
                           zFract="0.4253943"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89593"
                           xFract="0.50167787"
                           y3="4.15357"
                           yFract="0.5348541"
                           z3="11.1704"
                           zFract="0.42991848"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16444"
                           xFract="0.0211749"
                           y3="3.94309"
                           yFract="0.50775065"
                           z3="11.13865"
                           zFract="0.42869651"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99438"
                           xFract="0.25681578"
                           y3="3.86077"
                           yFract="0.49715033"
                           z3="11.59209"
                           zFract="0.44614819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8s9;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82329"
                           xFract="0.23478457"
                           y3="4.0950"
                           yFract="0.52731206"
                           z3="6.87857"
                           zFract="0.26473756"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93292"
                           xFract="0.24890159"
                           y3="7.75667"
                           yFract="0.99882433"
                           z3="6.77069"
                           zFract="0.26058555"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83242"
                           xFract="0.75103917"
                           y3="3.96291"
                           yFract="0.51030287"
                           z3="6.7256"
                           zFract="0.25885015"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75178"
                           xFract="0.74065518"
                           y3="0.29713"
                           yFract="0.03826135"
                           z3="7.28717"
                           zFract="0.28046346"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68503"
                           xFract="0.47452033"
                           y3="2.18524"
                           yFract="0.28139277"
                           z3="9.6327"
                           zFract="0.37073657"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71578"
                           xFract="0.47848"
                           y3="5.96316"
                           yFract="0.76787453"
                           z3="9.78277"
                           zFract="0.37651236"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.08501"
                           xFract="0.01094672"
                           y3="2.09938"
                           yFract="0.2703366"
                           z3="9.71055"
                           zFract="0.37373281"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11478"
                           xFract="0.01478019"
                           y3="5.74902"
                           yFract="0.74029978"
                           z3="9.97997"
                           zFract="0.38410205"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92331"
                           xFract="0.24766412"
                           y3="1.79862"
                           yFract="0.23160782"
                           z3="5.43566"
                           zFract="0.20920385"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96116"
                           xFract="0.25253805"
                           y3="5.91196"
                           yFract="0.76128152"
                           z3="5.46537"
                           zFract="0.21034731"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.83287"
                           xFract="0.75109712"
                           y3="2.05147"
                           yFract="0.26416725"
                           z3="5.64395"
                           zFract="0.21722037"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89249"
                           xFract="0.75877437"
                           y3="5.83627"
                           yFract="0.75153494"
                           z3="5.51504"
                           zFract="0.21225897"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73058"
                           xFract="0.48038579"
                           y3="3.96032"
                           yFract="0.50996935"
                           z3="5.50371"
                           zFract="0.21182291"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88938"
                           xFract="0.50083443"
                           y3="0.08405"
                           yFract="0.0108231"
                           z3="5.74587"
                           zFract="0.221143"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07495"
                           xFract="0.00965129"
                           y3="3.94382"
                           yFract="0.50784465"
                           z3="5.48061"
                           zFract="0.21093386"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74024"
                           xFract="0.99670865"
                           y3="0.06556"
                           yFract="0.00844214"
                           z3="5.65871"
                           zFract="0.21778844"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8876"
                           xFract="0.24306575"
                           y3="2.27934"
                           yFract="0.29351001"
                           z3="8.33768"
                           zFract="0.32089475"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98711"
                           xFract="0.25587963"
                           y3="5.7917"
                           yFract="0.74579567"
                           z3="8.18627"
                           zFract="0.31506739"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.57183"
                           xFract="0.71748307"
                           y3="2.09888"
                           yFract="0.27027222"
                           z3="8.60246"
                           zFract="0.33108542"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83491"
                           xFract="0.75135981"
                           y3="6.62709"
                           yFract="0.85336862"
                           z3="9.75739"
                           zFract="0.37553555"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16669"
                           xFract="0.53654356"
                           y3="4.21221"
                           yFract="0.54240516"
                           z3="8.1445"
                           zFract="0.31345978"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5654"
                           xFract="0.45911561"
                           y3="0.07437"
                           yFract="0.00957661"
                           z3="8.74694"
                           zFract="0.33664606"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65699"
                           xFract="0.98598857"
                           y3="4.05209"
                           yFract="0.52178655"
                           z3="8.10207"
                           zFract="0.31182676"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74688"
                           xFract="0.99756368"
                           y3="7.76153"
                           yFract="0.99945015"
                           z3="8.54945"
                           zFract="0.32904521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.98718"
                           xFract="0.25588864"
                           y3="2.08672"
                           yFract="0.26870638"
                           z3="11.18259"
                           zFract="0.43038764"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90638"
                           xFract="0.24548405"
                           y3="6.15234"
                           yFract="0.79223519"
                           z3="11.04896"
                           zFract="0.42524459"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8893"
                           xFract="0.50082413"
                           y3="4.14777"
                           yFract="0.53410724"
                           z3="11.1750"
                           zFract="0.43009553"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16417"
                           xFract="0.02114013"
                           y3="3.93867"
                           yFract="0.50718149"
                           z3="11.14266"
                           zFract="0.42885085"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99519"
                           xFract="0.25692009"
                           y3="3.86452"
                           yFract="0.49763321"
                           z3="11.59159"
                           zFract="0.44612895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8220"
                           xFract="0.23461846"
                           y3="4.09613"
                           yFract="0.52745757"
                           z3="6.8808"
                           zFract="0.26482338"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93129"
                           xFract="0.2486917"
                           y3="7.75882"
                           yFract="0.99910119"
                           z3="6.77095"
                           zFract="0.26059555"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83558"
                           xFract="0.75144608"
                           y3="3.96085"
                           yFract="0.5100376"
                           z3="6.72515"
                           zFract="0.25883283"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75279"
                           xFract="0.74078524"
                           y3="0.30013"
                           yFract="0.03864766"
                           z3="7.28589"
                           zFract="0.2804142"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68405"
                           xFract="0.47439414"
                           y3="2.18807"
                           yFract="0.28175719"
                           z3="9.63291"
                           zFract="0.37074465"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71561"
                           xFract="0.47845811"
                           y3="5.96158"
                           yFract="0.76767107"
                           z3="9.78303"
                           zFract="0.37652236"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.08825"
                           xFract="0.01136393"
                           y3="2.09925"
                           yFract="0.27031986"
                           z3="9.71125"
                           zFract="0.37375975"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11517"
                           xFract="0.01483041"
                           y3="5.74735"
                           yFract="0.74008473"
                           z3="9.97752"
                           zFract="0.38400776"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9168"
                           xFract="0.24682583"
                           y3="1.79371"
                           yFract="0.23097556"
                           z3="5.42456"
                           zFract="0.20877664"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95803"
                           xFract="0.252135"
                           y3="5.91615"
                           yFract="0.76182106"
                           z3="5.47673"
                           zFract="0.21078453"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8393"
                           xFract="0.75192511"
                           y3="2.05229"
                           yFract="0.26427284"
                           z3="5.63693"
                           zFract="0.21695019"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.90472"
                           xFract="0.76034922"
                           y3="5.83247"
                           yFract="0.75104561"
                           z3="5.51988"
                           zFract="0.21244525"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72622"
                           xFract="0.47982436"
                           y3="3.95784"
                           yFract="0.50965"
                           z3="5.50578"
                           zFract="0.21190258"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90019"
                           xFract="0.50222643"
                           y3="0.08109"
                           yFract="0.01044194"
                           z3="5.73907"
                           zFract="0.22088128"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06953"
                           xFract="0.00895336"
                           y3="3.94615"
                           yFract="0.50814469"
                           z3="5.48583"
                           zFract="0.21113476"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73642"
                           xFract="0.99621675"
                           y3="0.06257"
                           yFract="0.00805712"
                           z3="5.6556"
                           zFract="0.21766875"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88938"
                           xFract="0.24329496"
                           y3="2.28289"
                           yFract="0.29396714"
                           z3="8.33461"
                           zFract="0.3207766"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98392"
                           xFract="0.25546885"
                           y3="5.79096"
                           yFract="0.74570038"
                           z3="8.18975"
                           zFract="0.31520133"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56671"
                           xFract="0.71682377"
                           y3="2.10236"
                           yFract="0.27072034"
                           z3="8.60676"
                           zFract="0.33125091"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8393"
                           xFract="0.75192511"
                           y3="6.62375"
                           yFract="0.85293853"
                           z3="9.74698"
                           zFract="0.3751349"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16679"
                           xFract="0.53655644"
                           y3="4.21006"
                           yFract="0.54212831"
                           z3="8.15039"
                           zFract="0.31368647"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56479"
                           xFract="0.45903706"
                           y3="0.08349"
                           yFract="0.01075099"
                           z3="8.74832"
                           zFract="0.33669918"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65517"
                           xFract="0.9857542"
                           y3="4.04799"
                           yFract="0.5212586"
                           z3="8.0989"
                           zFract="0.31170476"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74534"
                           xFract="0.99736537"
                           y3="7.76366"
                           yFract="0.99972443"
                           z3="8.54646"
                           zFract="0.32893013"/>
                     <atom elementType="O"
                           id="a45"
                           x3="1.99849"
                           xFract="0.25734503"
                           y3="2.08747"
                           yFract="0.26880296"
                           z3="11.19114"
                           zFract="0.43071671"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89923"
                           xFract="0.24456334"
                           y3="6.15566"
                           yFract="0.7926627"
                           z3="11.04517"
                           zFract="0.42509872"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8824"
                           xFract="0.49993562"
                           y3="4.14151"
                           yFract="0.53330114"
                           z3="11.17906"
                           zFract="0.43025178"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16333"
                           xFract="0.02103196"
                           y3="3.93446"
                           yFract="0.50663937"
                           z3="11.14685"
                           zFract="0.42901211"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99613"
                           xFract="0.25704113"
                           y3="3.86852"
                           yFract="0.49814829"
                           z3="11.59106"
                           zFract="0.44610855"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O0O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8208"
                           xFract="0.23446393"
                           y3="4.09717"
                           yFract="0.52759149"
                           z3="6.88306"
                           zFract="0.26491036"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92958"
                           xFract="0.2484715"
                           y3="7.76102"
                           yFract="0.99938448"
                           z3="6.77135"
                           zFract="0.26061095"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83872"
                           xFract="0.75185042"
                           y3="3.95878"
                           yFract="0.50977105"
                           z3="6.72479"
                           zFract="0.25881898"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75386"
                           xFract="0.74092302"
                           y3="0.3030"
                           yFract="0.03901723"
                           z3="7.28457"
                           zFract="0.2803634"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68303"
                           xFract="0.47426279"
                           y3="2.19102"
                           yFract="0.28213706"
                           z3="9.63321"
                           zFract="0.3707562"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71549"
                           xFract="0.47844266"
                           y3="5.95987"
                           yFract="0.76745087"
                           z3="9.78333"
                           zFract="0.37653391"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.0915"
                           xFract="0.01178243"
                           y3="2.09909"
                           yFract="0.27029926"
                           z3="9.71195"
                           zFract="0.37378669"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11552"
                           xFract="0.01487548"
                           y3="5.74575"
                           yFract="0.7398787"
                           z3="9.97494"
                           zFract="0.38390846"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91028"
                           xFract="0.24598625"
                           y3="1.78938"
                           yFract="0.23041799"
                           z3="5.41327"
                           zFract="0.20834212"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95465"
                           xFract="0.25169976"
                           y3="5.92043"
                           yFract="0.7623722"
                           z3="5.48774"
                           zFract="0.21120827"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84561"
                           xFract="0.75273764"
                           y3="2.05318"
                           yFract="0.26438744"
                           z3="5.62933"
                           zFract="0.21665769"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.91656"
                           xFract="0.76187386"
                           y3="5.8285"
                           yFract="0.75053439"
                           z3="5.52469"
                           zFract="0.21263038"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72217"
                           xFract="0.47930284"
                           y3="3.95509"
                           yFract="0.50929589"
                           z3="5.50736"
                           zFract="0.21196339"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91095"
                           xFract="0.50361199"
                           y3="0.07796"
                           yFract="0.01003889"
                           z3="5.7316"
                           zFract="0.22059378"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06392"
                           xFract="0.00823096"
                           y3="3.94821"
                           yFract="0.50840995"
                           z3="5.49047"
                           zFract="0.21131334"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7326"
                           xFract="0.99572484"
                           y3="0.05948"
                           yFract="0.00765922"
                           z3="5.65196"
                           zFract="0.21752865"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89157"
                           xFract="0.24357697"
                           y3="2.28637"
                           yFract="0.29441526"
                           z3="8.33112"
                           zFract="0.32064228"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98044"
                           xFract="0.25502073"
                           y3="5.79047"
                           yFract="0.74563728"
                           z3="8.19374"
                           zFract="0.31535489"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5622"
                           xFract="0.71624301"
                           y3="2.10591"
                           yFract="0.27117747"
                           z3="8.61124"
                           zFract="0.33142334"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.84348"
                           xFract="0.75246337"
                           y3="6.61988"
                           yFract="0.85244019"
                           z3="9.73688"
                           zFract="0.37474618"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16641"
                           xFract="0.53650751"
                           y3="4.2081"
                           yFract="0.54187592"
                           z3="8.15679"
                           zFract="0.31393279"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5642"
                           xFract="0.45896109"
                           y3="0.09341"
                           yFract="0.01202838"
                           z3="8.74918"
                           zFract="0.33673227"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65295"
                           xFract="0.98546834"
                           y3="4.04408"
                           yFract="0.52075511"
                           z3="8.09648"
                           zFract="0.31161162"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74448"
                           xFract="0.99725463"
                           y3="0.0002"
                           yFract="0.00002575"
                           z3="8.54334"
                           zFract="0.32881005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.01025"
                           xFract="0.25885936"
                           y3="2.0873"
                           yFract="0.26878107"
                           z3="11.19921"
                           zFract="0.4310273"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89205"
                           xFract="0.24363878"
                           y3="6.15902"
                           yFract="0.79309537"
                           z3="11.0415"
                           zFract="0.42495747"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87524"
                           xFract="0.49901362"
                           y3="4.13488"
                           yFract="0.5324474"
                           z3="11.1826"
                           zFract="0.43038803"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16192"
                           xFract="0.0208504"
                           y3="3.93049"
                           yFract="0.50612815"
                           z3="11.15121"
                           zFract="0.42917991"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99719"
                           xFract="0.25717762"
                           y3="3.87276"
                           yFract="0.49869427"
                           z3="11.59048"
                           zFract="0.44608623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81967"
                           xFract="0.23431842"
                           y3="4.09813"
                           yFract="0.52771511"
                           z3="6.88533"
                           zFract="0.26499773"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92779"
                           xFract="0.24824101"
                           y3="7.76326"
                           yFract="0.99967292"
                           z3="6.77189"
                           zFract="0.26063173"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84182"
                           xFract="0.75224961"
                           y3="3.9567"
                           yFract="0.50950321"
                           z3="6.72453"
                           zFract="0.25880897"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75498"
                           xFract="0.74106724"
                           y3="0.30575"
                           yFract="0.03937135"
                           z3="7.28321"
                           zFract="0.28031105"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68196"
                           xFract="0.47412501"
                           y3="2.19409"
                           yFract="0.28253239"
                           z3="9.63359"
                           zFract="0.37077082"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71544"
                           xFract="0.47843622"
                           y3="5.95805"
                           yFract="0.76721651"
                           z3="9.78366"
                           zFract="0.37654661"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.09475"
                           xFract="0.01220093"
                           y3="2.0989"
                           yFract="0.27027479"
                           z3="9.71265"
                           zFract="0.37381363"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1158"
                           xFract="0.01491154"
                           y3="5.74421"
                           yFract="0.73968039"
                           z3="9.97222"
                           zFract="0.38380378"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90376"
                           xFract="0.24514667"
                           y3="1.78561"
                           yFract="0.22993252"
                           z3="5.40183"
                           zFract="0.20790183"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95105"
                           xFract="0.25123619"
                           y3="5.92478"
                           yFract="0.76293234"
                           z3="5.49835"
                           zFract="0.21161662"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85182"
                           xFract="0.7535373"
                           y3="2.05414"
                           yFract="0.26451106"
                           z3="5.62118"
                           zFract="0.21634401"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.92796"
                           xFract="0.76334183"
                           y3="5.82439"
                           yFract="0.75000515"
                           z3="5.52948"
                           zFract="0.21281473"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71843"
                           xFract="0.47882124"
                           y3="3.95206"
                           yFract="0.50890571"
                           z3="5.50845"
                           zFract="0.21200534"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92158"
                           xFract="0.50498081"
                           y3="0.07464"
                           yFract="0.00961137"
                           z3="5.72347"
                           zFract="0.22028088"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05817"
                           xFract="0.00749054"
                           y3="3.94998"
                           yFract="0.50863787"
                           z3="5.49449"
                           zFract="0.21146806"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72881"
                           xFract="0.99523681"
                           y3="0.0563"
                           yFract="0.00724974"
                           z3="5.64782"
                           zFract="0.21736932"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89414"
                           xFract="0.2439079"
                           y3="2.28978"
                           yFract="0.29485436"
                           z3="8.32723"
                           zFract="0.32049256"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97669"
                           xFract="0.25453785"
                           y3="5.79025"
                           yFract="0.74560895"
                           z3="8.19826"
                           zFract="0.31552885"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55835"
                           xFract="0.71574725"
                           y3="2.10952"
                           yFract="0.27164233"
                           z3="8.61585"
                           zFract="0.33160076"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8474"
                           xFract="0.75296814"
                           y3="6.61547"
                           yFract="0.85187231"
                           z3="9.7271"
                           zFract="0.37436977"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16553"
                           xFract="0.53639419"
                           y3="4.20636"
                           yFract="0.54165186"
                           z3="8.16366"
                           zFract="0.31419719"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56362"
                           xFract="0.4588864"
                           y3="0.10403"
                           yFract="0.01339592"
                           z3="8.74954"
                           zFract="0.33674613"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65034"
                           xFract="0.98513225"
                           y3="4.04038"
                           yFract="0.52027866"
                           z3="8.09482"
                           zFract="0.31154773"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74432"
                           xFract="0.99723403"
                           y3="0.00273"
                           yFract="0.00035154"
                           z3="8.54008"
                           zFract="0.32868458"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.02241"
                           xFract="0.2604252"
                           y3="2.08623"
                           yFract="0.26864328"
                           z3="11.20679"
                           zFract="0.43131904"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88488"
                           xFract="0.2427155"
                           y3="6.16245"
                           yFract="0.79353705"
                           z3="11.03795"
                           zFract="0.42482084"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86788"
                           xFract="0.49806588"
                           y3="4.12793"
                           yFract="0.53155245"
                           z3="11.18559"
                           zFract="0.43050311"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15996"
                           xFract="0.02059801"
                           y3="3.92677"
                           yFract="0.50564913"
                           z3="11.15569"
                           zFract="0.42935234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99836"
                           xFract="0.25732829"
                           y3="3.87723"
                           yFract="0.49926988"
                           z3="11.58987"
                           zFract="0.44606275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81862"
                           xFract="0.23418321"
                           y3="4.0990"
                           yFract="0.52782714"
                           z3="6.88763"
                           zFract="0.26508625"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92593"
                           xFract="0.24800149"
                           y3="7.76557"
                           yFract="0.99997038"
                           z3="6.77257"
                           zFract="0.2606579"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8449"
                           xFract="0.75264622"
                           y3="3.9546"
                           yFract="0.50923279"
                           z3="6.72436"
                           zFract="0.25880243"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75617"
                           xFract="0.74122048"
                           y3="0.30838"
                           yFract="0.03971001"
                           z3="7.2818"
                           zFract="0.28025679"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68085"
                           xFract="0.47398208"
                           y3="2.19728"
                           yFract="0.28294316"
                           z3="9.63407"
                           zFract="0.3707893"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71545"
                           xFract="0.47843751"
                           y3="5.95611"
                           yFract="0.7669667"
                           z3="9.78402"
                           zFract="0.37656047"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.0980"
                           xFract="0.01261943"
                           y3="2.09868"
                           yFract="0.27024647"
                           z3="9.71337"
                           zFract="0.37384134"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11603"
                           xFract="0.01494115"
                           y3="5.74272"
                           yFract="0.73948853"
                           z3="9.96935"
                           zFract="0.38369332"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8973"
                           xFract="0.24431482"
                           y3="1.78237"
                           yFract="0.22951531"
                           z3="5.39032"
                           zFract="0.20745884"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94726"
                           xFract="0.25074815"
                           y3="5.92918"
                           yFract="0.76349893"
                           z3="5.50854"
                           zFract="0.21200881"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85787"
                           xFract="0.75431636"
                           y3="2.05519"
                           yFract="0.26464627"
                           z3="5.61251"
                           zFract="0.21601033"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.93887"
                           xFract="0.76474671"
                           y3="5.82014"
                           yFract="0.74945788"
                           z3="5.53425"
                           zFract="0.21299831"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71502"
                           xFract="0.47838214"
                           y3="3.94877"
                           yFract="0.50848206"
                           z3="5.50903"
                           zFract="0.21202766"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93202"
                           xFract="0.50632517"
                           y3="0.07112"
                           yFract="0.0091581"
                           z3="5.71473"
                           zFract="0.2199445"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05235"
                           xFract="0.0067411"
                           y3="3.95147"
                           yFract="0.50882974"
                           z3="5.4979"
                           zFract="0.2115993"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72506"
                           xFract="0.99475392"
                           y3="0.05304"
                           yFract="0.00682995"
                           z3="5.64318"
                           zFract="0.21719074"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89706"
                           xFract="0.24428391"
                           y3="2.2931"
                           yFract="0.29528188"
                           z3="8.32293"
                           zFract="0.32032707"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97268"
                           xFract="0.25402148"
                           y3="5.79031"
                           yFract="0.74561668"
                           z3="8.20331"
                           zFract="0.31572321"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55524"
                           xFract="0.71534678"
                           y3="2.11318"
                           yFract="0.27211363"
                           z3="8.62056"
                           zFract="0.33178204"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85102"
                           xFract="0.75343429"
                           y3="6.6105"
                           yFract="0.85123233"
                           z3="9.71761"
                           zFract="0.37400453"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16416"
                           xFract="0.53621778"
                           y3="4.20488"
                           yFract="0.54146128"
                           z3="8.17102"
                           zFract="0.31448046"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56306"
                           xFract="0.45881429"
                           y3="0.11525"
                           yFract="0.01484071"
                           z3="8.74941"
                           zFract="0.33674113"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64734"
                           xFract="0.98474594"
                           y3="4.03686"
                           yFract="0.51982539"
                           z3="8.09397"
                           zFract="0.31151501"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74486"
                           xFract="0.99730356"
                           y3="0.00549"
                           yFract="0.00070695"
                           z3="8.53666"
                           zFract="0.32855295"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.03495"
                           xFract="0.26203997"
                           y3="2.08429"
                           yFract="0.26839347"
                           z3="11.21388"
                           zFract="0.43159191"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8778"
                           xFract="0.24180381"
                           y3="6.16595"
                           yFract="0.79398774"
                           z3="11.03452"
                           zFract="0.42468883"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86033"
                           xFract="0.49709367"
                           y3="4.12072"
                           yFract="0.53062402"
                           z3="11.18802"
                           zFract="0.43059663"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15745"
                           xFract="0.02027479"
                           y3="3.92331"
                           yFract="0.50520358"
                           z3="11.1603"
                           zFract="0.42952976"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99963"
                           xFract="0.25749182"
                           y3="3.88193"
                           yFract="0.49987509"
                           z3="11.58921"
                           zFract="0.44603735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO1OO3O4O3O1O4OO1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s6s9;s5s6s7s8;s11;s9s12;s9s10s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s9;s7s12;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81764"
                           xFract="0.23405702"
                           y3="4.09979"
                           yFract="0.52792887"
                           z3="6.88994"
                           zFract="0.26517516"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92398"
                           xFract="0.24775039"
                           y3="0.00213"
                           yFract="0.00027428"
                           z3="6.77339"
                           zFract="0.26068946"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84794"
                           xFract="0.75303768"
                           y3="3.95248"
                           yFract="0.5089598"
                           z3="6.72429"
                           zFract="0.25879974"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75741"
                           xFract="0.74138015"
                           y3="0.3109"
                           yFract="0.04003451"
                           z3="7.28035"
                           zFract="0.28020098"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6797"
                           xFract="0.47383399"
                           y3="2.20059"
                           yFract="0.28336939"
                           z3="9.63465"
                           zFract="0.37081162"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71551"
                           xFract="0.47844523"
                           y3="5.95406"
                           yFract="0.76670272"
                           z3="9.7844"
                           zFract="0.37657509"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.10127"
                           xFract="0.01304051"
                           y3="2.09844"
                           yFract="0.27021556"
                           z3="9.71409"
                           zFract="0.37386905"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11619"
                           xFract="0.01496176"
                           y3="5.74129"
                           yFract="0.73930439"
                           z3="9.96634"
                           zFract="0.38357747"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8909"
                           xFract="0.24349069"
                           y3="1.77965"
                           yFract="0.22916506"
                           z3="5.37878"
                           zFract="0.20701469"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9433"
                           xFract="0.25023822"
                           y3="5.93363"
                           yFract="0.76407196"
                           z3="5.51824"
                           zFract="0.21238213"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86375"
                           xFract="0.75507353"
                           y3="2.05632"
                           yFract="0.26479178"
                           z3="5.60339"
                           zFract="0.21565933"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.94922"
                           xFract="0.76607948"
                           y3="5.81577"
                           yFract="0.74889516"
                           z3="5.5390"
                           zFract="0.21318113"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71194"
                           xFract="0.47798553"
                           y3="3.94524"
                           yFract="0.50802751"
                           z3="5.50911"
                           zFract="0.21203074"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94221"
                           xFract="0.50763733"
                           y3="0.06739"
                           yFract="0.00867779"
                           z3="5.70537"
                           zFract="0.21958426"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04651"
                           xFract="0.00598908"
                           y3="3.95267"
                           yFract="0.50898426"
                           z3="5.50068"
                           zFract="0.2117063"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72138"
                           xFract="0.99428005"
                           y3="0.04972"
                           yFract="0.00640243"
                           z3="5.63808"
                           zFract="0.21699445"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90029"
                           xFract="0.24469984"
                           y3="2.29633"
                           yFract="0.2956978"
                           z3="8.3182"
                           zFract="0.32014502"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96842"
                           xFract="0.25347292"
                           y3="5.79065"
                           yFract="0.74566046"
                           z3="8.20891"
                           zFract="0.31593874"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55293"
                           xFract="0.71504932"
                           y3="2.11686"
                           yFract="0.2725875"
                           z3="8.62535"
                           zFract="0.33196639"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85431"
                           xFract="0.75385794"
                           y3="6.60502"
                           yFract="0.85052667"
                           z3="9.70844"
                           zFract="0.3736516"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.16227"
                           xFract="0.5359744"
                           y3="4.20366"
                           yFract="0.54130418"
                           z3="8.17884"
                           zFract="0.31478143"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56251"
                           xFract="0.45874346"
                           y3="0.12693"
                           yFract="0.01634474"
                           z3="8.7488"
                           zFract="0.33671765"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6440"
                           xFract="0.98431585"
                           y3="4.03352"
                           yFract="0.5193953"
                           z3="8.09394"
                           zFract="0.31151386"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74613"
                           xFract="0.9974671"
                           y3="0.00848"
                           yFract="0.00109197"
                           z3="8.53309"
                           zFract="0.32841556"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.04782"
                           xFract="0.26369724"
                           y3="2.08152"
                           yFract="0.26803678"
                           z3="11.22046"
                           zFract="0.43184516"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87084"
                           xFract="0.24090757"
                           y3="6.16954"
                           yFract="0.79445002"
                           z3="11.03126"
                           zFract="0.42456336"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85262"
                           xFract="0.49610085"
                           y3="4.11331"
                           yFract="0.52966983"
                           z3="11.1899"
                           zFract="0.43066899"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1544"
                           xFract="0.01988205"
                           y3="3.92012"
                           yFract="0.50479281"
                           z3="11.1650"
                           zFract="0.42971065"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00098"
                           xFract="0.25766566"
                           y3="3.88684"
                           yFract="0.50050735"
                           z3="11.58851"
                           zFract="0.44601041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81674"
                           xFract="0.23394113"
                           y3="4.10049"
                           yFract="0.52801901"
                           z3="6.89228"
                           zFract="0.26526522"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92196"
                           xFract="0.24749028"
                           y3="0.00455"
                           yFract="0.0005859"
                           z3="6.77435"
                           zFract="0.26072641"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85094"
                           xFract="0.75342399"
                           y3="3.95035"
                           yFract="0.50868552"
                           z3="6.72431"
                           zFract="0.2588005"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75871"
                           xFract="0.74154755"
                           y3="0.3133"
                           yFract="0.04034356"
                           z3="7.27886"
                           zFract="0.28014363"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67851"
                           xFract="0.47368075"
                           y3="2.20402"
                           yFract="0.28381107"
                           z3="9.63533"
                           zFract="0.37083779"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71563"
                           xFract="0.47846069"
                           y3="5.9519"
                           yFract="0.76642458"
                           z3="9.78481"
                           zFract="0.37659087"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.10455"
                           xFract="0.01346288"
                           y3="2.09817"
                           yFract="0.27018079"
                           z3="9.71482"
                           zFract="0.37389715"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1163"
                           xFract="0.01497592"
                           y3="5.73991"
                           yFract="0.73912668"
                           z3="9.96319"
                           zFract="0.38345624"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8846"
                           xFract="0.24267944"
                           y3="1.77742"
                           yFract="0.2288779"
                           z3="5.36728"
                           zFract="0.20657209"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9392"
                           xFract="0.24971027"
                           y3="5.93808"
                           yFract="0.76464498"
                           z3="5.52743"
                           zFract="0.21273583"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86943"
                           xFract="0.75580494"
                           y3="2.05753"
                           yFract="0.26494759"
                           z3="5.59383"
                           zFract="0.21529139"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.95895"
                           xFract="0.76733241"
                           y3="5.81126"
                           yFract="0.7483144"
                           z3="5.54372"
                           zFract="0.21336279"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70921"
                           xFract="0.47763398"
                           y3="3.94149"
                           yFract="0.50754462"
                           z3="5.50869"
                           zFract="0.21201458"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95207"
                           xFract="0.508907"
                           y3="0.06347"
                           yFract="0.00817302"
                           z3="5.69545"
                           zFract="0.21920247"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04069"
                           xFract="0.00523964"
                           y3="3.95356"
                           yFract="0.50909887"
                           z3="5.50284"
                           zFract="0.21178943"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71779"
                           xFract="0.99381777"
                           y3="0.04633"
                           yFract="0.0059659"
                           z3="5.63254"
                           zFract="0.21678123"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90379"
                           xFract="0.24515053"
                           y3="2.29947"
                           yFract="0.29610214"
                           z3="8.31306"
                           zFract="0.3199472"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9639"
                           xFract="0.25289088"
                           y3="5.7913"
                           yFract="0.74574416"
                           z3="8.21508"
                           zFract="0.31617621"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55149"
                           xFract="0.71486389"
                           y3="2.12053"
                           yFract="0.27306008"
                           z3="8.63016"
                           zFract="0.33215152"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85723"
                           xFract="0.75423395"
                           y3="6.5990"
                           yFract="0.84975147"
                           z3="9.69958"
                           zFract="0.3733106"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15987"
                           xFract="0.53566535"
                           y3="4.20277"
                           yFract="0.54118957"
                           z3="8.18709"
                           zFract="0.31509895"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56197"
                           xFract="0.45867393"
                           y3="0.13899"
                           yFract="0.01789771"
                           z3="8.7477"
                           zFract="0.33667531"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64032"
                           xFract="0.98384197"
                           y3="4.03036"
                           yFract="0.51898838"
                           z3="8.09476"
                           zFract="0.31154542"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.74813"
                           xFract="0.99772464"
                           y3="0.01171"
                           yFract="0.00150789"
                           z3="8.52934"
                           zFract="0.32827123"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06099"
                           xFract="0.26539313"
                           y3="2.07795"
                           yFract="0.26757707"
                           z3="11.22654"
                           zFract="0.43207916"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86408"
                           xFract="0.24003709"
                           y3="6.17324"
                           yFract="0.79492647"
                           z3="11.02816"
                           zFract="0.42444405"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84482"
                           xFract="0.49509645"
                           y3="4.10578"
                           yFract="0.5287002"
                           z3="11.19121"
                           zFract="0.4307194"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15084"
                           xFract="0.01942363"
                           y3="3.91719"
                           yFract="0.50441551"
                           z3="11.16979"
                           zFract="0.42989501"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0024"
                           xFract="0.25784852"
                           y3="3.89195"
                           yFract="0.50116537"
                           z3="11.58777"
                           zFract="0.44598193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81592"
                           xFract="0.23383554"
                           y3="4.10111"
                           yFract="0.52809884"
                           z3="6.89463"
                           zFract="0.26535566"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91986"
                           xFract="0.24721986"
                           y3="0.00704"
                           yFract="0.00090654"
                           z3="6.77544"
                           zFract="0.26076836"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85389"
                           xFract="0.75380386"
                           y3="3.9482"
                           yFract="0.50840866"
                           z3="6.72444"
                           zFract="0.25880551"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76007"
                           xFract="0.74172268"
                           y3="0.31559"
                           yFract="0.04063844"
                           z3="7.27733"
                           zFract="0.28008475"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67728"
                           xFract="0.47352237"
                           y3="2.20757"
                           yFract="0.2842682"
                           z3="9.6361"
                           zFract="0.37086743"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7158"
                           xFract="0.47848258"
                           y3="5.94964"
                           yFract="0.76613356"
                           z3="9.78524"
                           zFract="0.37660742"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.10784"
                           xFract="0.01388653"
                           y3="2.09787"
                           yFract="0.27014216"
                           z3="9.71557"
                           zFract="0.37392601"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11634"
                           xFract="0.01498107"
                           y3="5.73857"
                           yFract="0.73895413"
                           z3="9.95989"
                           zFract="0.38332923"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87844"
                           xFract="0.24188622"
                           y3="1.77567"
                           yFract="0.22865255"
                           z3="5.35589"
                           zFract="0.20613372"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93499"
                           xFract="0.24916815"
                           y3="5.94251"
                           yFract="0.76521543"
                           z3="5.53608"
                           zFract="0.21306875"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87488"
                           xFract="0.75650673"
                           y3="2.05885"
                           yFract="0.26511757"
                           z3="5.58386"
                           zFract="0.21490767"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.96804"
                           xFract="0.76850292"
                           y3="5.80665"
                           yFract="0.74772078"
                           z3="5.54844"
                           zFract="0.21354445"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70683"
                           xFract="0.47732751"
                           y3="3.93754"
                           yFract="0.50703598"
                           z3="5.50778"
                           zFract="0.21197956"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.96155"
                           xFract="0.51012774"
                           y3="0.05935"
                           yFract="0.00764248"
                           z3="5.68499"
                           zFract="0.21879989"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03496"
                           xFract="0.00450179"
                           y3="3.95412"
                           yFract="0.50917098"
                           z3="5.50439"
                           zFract="0.21184908"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71432"
                           xFract="0.99337093"
                           y3="0.0429"
                           yFract="0.00552422"
                           z3="5.62658"
                           zFract="0.21655185"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90749"
                           xFract="0.24562698"
                           y3="2.30251"
                           yFract="0.2964936"
                           z3="8.3075"
                           zFract="0.31973321"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95917"
                           xFract="0.2522818"
                           y3="5.79223"
                           yFract="0.74586392"
                           z3="8.22183"
                           zFract="0.316436"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5510"
                           xFract="0.71480079"
                           y3="2.12417"
                           yFract="0.27352881"
                           z3="8.63496"
                           zFract="0.33233626"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85973"
                           xFract="0.75455587"
                           y3="6.59245"
                           yFract="0.84890803"
                           z3="9.69103"
                           zFract="0.37298153"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15695"
                           xFract="0.53528935"
                           y3="4.20225"
                           yFract="0.54112261"
                           z3="8.19575"
                           zFract="0.31543225"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56144"
                           xFract="0.45860568"
                           y3="0.15132"
                           yFract="0.01948544"
                           z3="8.74612"
                           zFract="0.3366145"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63633"
                           xFract="0.98332818"
                           y3="4.02739"
                           yFract="0.51860594"
                           z3="8.09644"
                           zFract="0.31161008"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75088"
                           xFract="0.99807876"
                           y3="0.01519"
                           yFract="0.00195601"
                           z3="8.52542"
                           zFract="0.32812036"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0744"
                           xFract="0.26711994"
                           y3="2.07365"
                           yFract="0.26702336"
                           z3="11.2321"
                           zFract="0.43229315"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85755"
                           xFract="0.23919622"
                           y3="6.17704"
                           yFract="0.7954158"
                           z3="11.02526"
                           zFract="0.42433244"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8370"
                           xFract="0.49408947"
                           y3="4.0982"
                           yFract="0.52772412"
                           z3="11.19195"
                           zFract="0.43074789"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14681"
                           xFract="0.01890468"
                           y3="3.91454"
                           yFract="0.50407427"
                           z3="11.17464"
                           zFract="0.43008167"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00387"
                           xFract="0.25803781"
                           y3="3.89724"
                           yFract="0.50184656"
                           z3="11.58699"
                           zFract="0.44595191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81517"
                           xFract="0.23373896"
                           y3="4.10166"
                           yFract="0.52816967"
                           z3="6.89699"
                           zFract="0.26544649"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91768"
                           xFract="0.24693914"
                           y3="0.00959"
                           yFract="0.0012349"
                           z3="6.77666"
                           zFract="0.26081531"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8568"
                           xFract="0.75417858"
                           y3="3.94604"
                           yFract="0.50813052"
                           z3="6.72466"
                           zFract="0.25881398"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76148"
                           xFract="0.74190425"
                           y3="0.31777"
                           yFract="0.04091916"
                           z3="7.27576"
                           zFract="0.28002432"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67602"
                           xFract="0.47336012"
                           y3="2.21124"
                           yFract="0.28474079"
                           z3="9.63699"
                           zFract="0.37090168"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71602"
                           xFract="0.47851091"
                           y3="5.94729"
                           yFract="0.76583095"
                           z3="9.78568"
                           zFract="0.37662436"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11114"
                           xFract="0.01431147"
                           y3="2.09755"
                           yFract="0.27010096"
                           z3="9.71634"
                           zFract="0.37395565"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11631"
                           xFract="0.01497721"
                           y3="5.73728"
                           yFract="0.73878802"
                           z3="9.95645"
                           zFract="0.38319683"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87246"
                           xFract="0.24111618"
                           y3="1.77439"
                           yFract="0.22848773"
                           z3="5.34468"
                           zFract="0.20570228"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9307"
                           xFract="0.24861573"
                           y3="5.94688"
                           yFract="0.76577816"
                           z3="5.54416"
                           zFract="0.21337972"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88006"
                           xFract="0.75717376"
                           y3="2.06026"
                           yFract="0.26529913"
                           z3="5.57357"
                           zFract="0.21451163"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.97643"
                           xFract="0.7695833"
                           y3="5.80193"
                           yFract="0.74711298"
                           z3="5.55315"
                           zFract="0.21372572"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7048"
                           xFract="0.47706611"
                           y3="3.93342"
                           yFract="0.50650545"
                           z3="5.50641"
                           zFract="0.21192683"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9706"
                           xFract="0.51129311"
                           y3="0.05505"
                           yFract="0.00708877"
                           z3="5.67401"
                           zFract="0.2183773"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02939"
                           xFract="0.00378454"
                           y3="3.95434"
                           yFract="0.50919931"
                           z3="5.50533"
                           zFract="0.21188526"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71099"
                           xFract="0.99294213"
                           y3="0.03946"
                           yFract="0.00508125"
                           z3="5.62025"
                           zFract="0.21630822"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91134"
                           xFract="0.24612274"
                           y3="2.30544"
                           yFract="0.2968709"
                           z3="8.30154"
                           zFract="0.31950382"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95425"
                           xFract="0.25164825"
                           y3="5.79343"
                           yFract="0.74601844"
                           z3="8.22913"
                           zFract="0.31671696"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55147"
                           xFract="0.71486131"
                           y3="2.12773"
                           yFract="0.27398723"
                           z3="8.63972"
                           zFract="0.33251946"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86177"
                           xFract="0.75481856"
                           y3="6.5854"
                           yFract="0.84800021"
                           z3="9.68282"
                           zFract="0.37266555"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.15351"
                           xFract="0.53484638"
                           y3="4.20212"
                           yFract="0.54110587"
                           z3="8.20482"
                           zFract="0.31578133"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56095"
                           xFract="0.45854258"
                           y3="0.16378"
                           yFract="0.02108991"
                           z3="8.74406"
                           zFract="0.33653522"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63208"
                           xFract="0.98278091"
                           y3="4.0246"
                           yFract="0.51824667"
                           z3="8.09898"
                           zFract="0.31170784"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75438"
                           xFract="0.99852945"
                           y3="0.01894"
                           yFract="0.0024389"
                           z3="8.5213"
                           zFract="0.32796179"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08799"
                           xFract="0.26886992"
                           y3="2.06866"
                           yFract="0.2663808"
                           z3="11.23714"
                           zFract="0.43248713"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85132"
                           xFract="0.23839398"
                           y3="6.18095"
                           yFract="0.79591929"
                           z3="11.02255"
                           zFract="0.42422814"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82924"
                           xFract="0.49309022"
                           y3="4.09066"
                           yFract="0.5267532"
                           z3="11.19211"
                           zFract="0.43075404"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14236"
                           xFract="0.01833166"
                           y3="3.91219"
                           yFract="0.50377167"
                           z3="11.17953"
                           zFract="0.43026987"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00537"
                           xFract="0.25823096"
                           y3="3.90268"
                           yFract="0.50254707"
                           z3="11.58617"
                           zFract="0.44592035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81449"
                           xFract="0.23365139"
                           y3="4.10212"
                           yFract="0.5282289"
                           z3="6.89937"
                           zFract="0.26553809"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91543"
                           xFract="0.24664941"
                           y3="0.01221"
                           yFract="0.00157228"
                           z3="6.77801"
                           zFract="0.26086727"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85965"
                           xFract="0.75454557"
                           y3="3.94386"
                           yFract="0.5078498"
                           z3="6.72499"
                           zFract="0.25882668"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76295"
                           xFract="0.74209354"
                           y3="0.31983"
                           yFract="0.04118442"
                           z3="7.27414"
                           zFract="0.27996197"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67473"
                           xFract="0.473194"
                           y3="2.21502"
                           yFract="0.28522754"
                           z3="9.63797"
                           zFract="0.3709394"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7163"
                           xFract="0.47854696"
                           y3="5.94485"
                           yFract="0.76551675"
                           z3="9.78614"
                           zFract="0.37664206"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11445"
                           xFract="0.0147377"
                           y3="2.0972"
                           yFract="0.27005589"
                           z3="9.71712"
                           zFract="0.37398567"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11621"
                           xFract="0.01496433"
                           y3="5.73602"
                           yFract="0.73862577"
                           z3="9.95287"
                           zFract="0.38305905"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86669"
                           xFract="0.24037317"
                           y3="1.77354"
                           yFract="0.22837827"
                           z3="5.33372"
                           zFract="0.20528046"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92636"
                           xFract="0.24805686"
                           y3="5.95116"
                           yFract="0.76632929"
                           z3="5.55166"
                           zFract="0.21366838"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88493"
                           xFract="0.75780087"
                           y3="2.06177"
                           yFract="0.26549357"
                           z3="5.56303"
                           zFract="0.21410598"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.98408"
                           xFract="0.77056839"
                           y3="5.79712"
                           yFract="0.7464936"
                           z3="5.55785"
                           zFract="0.21390661"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70312"
                           xFract="0.47684978"
                           y3="3.92915"
                           yFract="0.5059556"
                           z3="5.50461"
                           zFract="0.21185755"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.97918"
                           xFract="0.51239795"
                           y3="0.05058"
                           yFract="0.00651317"
                           z3="5.66257"
                           zFract="0.217937"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02403"
                           xFract="0.00309434"
                           y3="3.95421"
                           yFract="0.50918257"
                           z3="5.50568"
                           zFract="0.21189873"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70782"
                           xFract="0.99253393"
                           y3="0.03602"
                           yFract="0.00463829"
                           z3="5.6136"
                           zFract="0.21605228"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91529"
                           xFract="0.24663138"
                           y3="2.30824"
                           yFract="0.29723145"
                           z3="8.29519"
                           zFract="0.31925943"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94916"
                           xFract="0.25099281"
                           y3="5.79491"
                           yFract="0.74620902"
                           z3="8.23699"
                           zFract="0.31701947"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55298"
                           xFract="0.71505576"
                           y3="2.13119"
                           yFract="0.27443277"
                           z3="8.64439"
                           zFract="0.33269919"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86333"
                           xFract="0.75501944"
                           y3="6.57788"
                           yFract="0.84703186"
                           z3="9.67496"
                           zFract="0.37236304"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14956"
                           xFract="0.53433774"
                           y3="4.2024"
                           yFract="0.54114193"
                           z3="8.21426"
                           zFract="0.31614465"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56054"
                           xFract="0.45848979"
                           y3="0.17622"
                           yFract="0.0226918"
                           z3="8.74155"
                           zFract="0.33643862"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6276"
                           xFract="0.98220402"
                           y3="4.0220"
                           yFract="0.51791187"
                           z3="8.1024"
                           zFract="0.31183946"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.75863"
                           xFract="0.99907672"
                           y3="0.02296"
                           yFract="0.00295655"
                           z3="8.51699"
                           zFract="0.32779591"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10167"
                           xFract="0.27063149"
                           y3="2.06306"
                           yFract="0.26565969"
                           z3="11.24165"
                           zFract="0.4326607"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84541"
                           xFract="0.23763295"
                           y3="6.18497"
                           yFract="0.79643694"
                           z3="11.02005"
                           zFract="0.42413192"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8216"
                           xFract="0.49210642"
                           y3="4.08325"
                           yFract="0.52579902"
                           z3="11.19169"
                           zFract="0.43073788"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13755"
                           xFract="0.01771228"
                           y3="3.91014"
                           yFract="0.50350769"
                           z3="11.18445"
                           zFract="0.43045923"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00687"
                           xFract="0.25842412"
                           y3="3.90826"
                           yFract="0.5032656"
                           z3="11.58531"
                           zFract="0.44588725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81388"
                           xFract="0.23357285"
                           y3="4.10252"
                           yFract="0.52828041"
                           z3="6.90175"
                           zFract="0.26562969"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91311"
                           xFract="0.24635067"
                           y3="0.01489"
                           yFract="0.00191738"
                           z3="6.77949"
                           zFract="0.26092423"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86244"
                           xFract="0.75490484"
                           y3="3.94168"
                           yFract="0.50756908"
                           z3="6.72541"
                           zFract="0.25884284"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76447"
                           xFract="0.74228927"
                           y3="0.32178"
                           yFract="0.04143552"
                           z3="7.27249"
                           zFract="0.27989847"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67343"
                           xFract="0.4730266"
                           y3="2.21892"
                           yFract="0.28572974"
                           z3="9.63906"
                           zFract="0.37098135"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71662"
                           xFract="0.47858817"
                           y3="5.94233"
                           yFract="0.76519225"
                           z3="9.78661"
                           zFract="0.37666015"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11776"
                           xFract="0.01516392"
                           y3="2.09683"
                           yFract="0.27000824"
                           z3="9.71791"
                           zFract="0.37401607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11605"
                           xFract="0.01494373"
                           y3="5.7348"
                           yFract="0.73846867"
                           z3="9.94915"
                           zFract="0.38291587"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86121"
                           xFract="0.23966752"
                           y3="1.7731"
                           yFract="0.22832162"
                           z3="5.32311"
                           zFract="0.20487211"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9220"
                           xFract="0.24749543"
                           y3="5.95531"
                           yFract="0.76686368"
                           z3="5.55854"
                           zFract="0.21393317"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88944"
                           xFract="0.75838162"
                           y3="2.06335"
                           yFract="0.26569703"
                           z3="5.5523"
                           zFract="0.21369301"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.99092"
                           xFract="0.77144917"
                           y3="5.79226"
                           yFract="0.74586778"
                           z3="5.56254"
                           zFract="0.21408712"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70178"
                           xFract="0.47667723"
                           y3="3.92475"
                           yFract="0.50538901"
                           z3="5.50241"
                           zFract="0.21177288"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.98727"
                           xFract="0.5134397"
                           y3="0.04595"
                           yFract="0.00591697"
                           z3="5.6507"
                           zFract="0.21748016"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01898"
                           xFract="0.00244405"
                           y3="3.95373"
                           yFract="0.50912076"
                           z3="5.50545"
                           zFract="0.21188988"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70483"
                           xFract="0.99214891"
                           y3="0.03258"
                           yFract="0.00419532"
                           z3="5.60666"
                           zFract="0.21578518"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91926"
                           xFract="0.2471426"
                           y3="2.31092"
                           yFract="0.29757655"
                           z3="8.28848"
                           zFract="0.31900118"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94392"
                           xFract="0.25031806"
                           y3="5.79664"
                           yFract="0.74643179"
                           z3="8.2454"
                           zFract="0.31734315"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55553"
                           xFract="0.71538412"
                           y3="2.13453"
                           yFract="0.27486286"
                           z3="8.64894"
                           zFract="0.33287431"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86438"
                           xFract="0.75515465"
                           y3="6.56991"
                           yFract="0.84600556"
                           z3="9.66742"
                           zFract="0.37207285"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14511"
                           xFract="0.53376471"
                           y3="4.20312"
                           yFract="0.54123464"
                           z3="8.22402"
                           zFract="0.31652029"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56017"
                           xFract="0.45844214"
                           y3="0.18853"
                           yFract="0.02427696"
                           z3="8.73857"
                           zFract="0.33632392"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62295"
                           xFract="0.98160524"
                           y3="4.0196"
                           yFract="0.51760282"
                           z3="8.10667"
                           zFract="0.3120038"/>
                     <atom elementType="O"
                           id="a44"
                           x3="7.76363"
                           xFract="0.99972057"
                           y3="0.02726"
                           yFract="0.00351026"
                           z3="8.51247"
                           zFract="0.32762195"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11535"
                           xFract="0.27239306"
                           y3="2.05688"
                           yFract="0.26486389"
                           z3="11.24563"
                           zFract="0.43281388"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83989"
                           xFract="0.23692215"
                           y3="6.18906"
                           yFract="0.79696361"
                           z3="11.01781"
                           zFract="0.42404571"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81413"
                           xFract="0.49114451"
                           y3="4.07603"
                           yFract="0.5248693"
                           z3="11.19069"
                           zFract="0.43069939"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13243"
                           xFract="0.01705298"
                           y3="3.90838"
                           yFract="0.50328105"
                           z3="11.18938"
                           zFract="0.43064897"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00836"
                           xFract="0.25861598"
                           y3="3.91395"
                           yFract="0.5039983"
                           z3="11.5844"
                           zFract="0.44585222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1O1O3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s12;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81335"
                           xFract="0.2335046"
                           y3="4.10283"
                           yFract="0.52832033"
                           z3="6.90413"
                           zFract="0.26572129"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91072"
                           xFract="0.24604291"
                           y3="0.01763"
                           yFract="0.00227021"
                           z3="6.78108"
                           zFract="0.26098543"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86516"
                           xFract="0.75525509"
                           y3="3.93948"
                           yFract="0.50728579"
                           z3="6.72593"
                           zFract="0.25886285"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76604"
                           xFract="0.74249144"
                           y3="0.32362"
                           yFract="0.04167246"
                           z3="7.27081"
                           zFract="0.27983381"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67211"
                           xFract="0.47285663"
                           y3="2.22292"
                           yFract="0.28624482"
                           z3="9.64025"
                           zFract="0.37102715"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71698"
                           xFract="0.47863453"
                           y3="5.93973"
                           yFract="0.76485745"
                           z3="9.78708"
                           zFract="0.37667824"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12108"
                           xFract="0.01559144"
                           y3="2.09644"
                           yFract="0.26995802"
                           z3="9.71873"
                           zFract="0.37404763"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11582"
                           xFract="0.01491411"
                           y3="5.73362"
                           yFract="0.73831672"
                           z3="9.9453"
                           zFract="0.3827677"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85606"
                           xFract="0.23900435"
                           y3="1.77305"
                           yFract="0.22831518"
                           z3="5.31294"
                           zFract="0.20448069"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91763"
                           xFract="0.2469327"
                           y3="5.95931"
                           yFract="0.76737876"
                           z3="5.56482"
                           zFract="0.21417487"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89353"
                           xFract="0.75890829"
                           y3="2.06501"
                           yFract="0.26591079"
                           z3="5.54145"
                           zFract="0.21327542"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.9969"
                           xFract="0.77221922"
                           y3="5.78738"
                           yFract="0.74523938"
                           z3="5.56724"
                           zFract="0.21426801"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70078"
                           xFract="0.47654846"
                           y3="3.92027"
                           yFract="0.50481212"
                           z3="5.49986"
                           zFract="0.21167474"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.99481"
                           xFract="0.51441062"
                           y3="0.04118"
                           yFract="0.00530274"
                           z3="5.63847"
                           zFract="0.21700946"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0143"
                           xFract="0.00184141"
                           y3="3.95289"
                           yFract="0.50901259"
                           z3="5.50467"
                           zFract="0.21185986"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70205"
                           xFract="0.99179093"
                           y3="0.02918"
                           yFract="0.0037575"
                           z3="5.59949"
                           zFract="0.21550923"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92322"
                           xFract="0.24765253"
                           y3="2.31345"
                           yFract="0.29790234"
                           z3="8.28141"
                           zFract="0.31872907"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93852"
                           xFract="0.2496227"
                           y3="5.79863"
                           yFract="0.74668804"
                           z3="8.25432"
                           zFract="0.31768645"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.55916"
                           xFract="0.71585155"
                           y3="2.13769"
                           yFract="0.27526977"
                           z3="8.65333"
                           zFract="0.33304327"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86493"
                           xFract="0.75522548"
                           y3="6.56151"
                           yFract="0.8449239"
                           z3="9.66019"
                           zFract="0.37179459"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.14015"
                           xFract="0.53312601"
                           y3="4.20429"
                           yFract="0.5413853"
                           z3="8.23405"
                           zFract="0.31690631"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55987"
                           xFract="0.45840351"
                           y3="0.20056"
                           yFract="0.02582606"
                           z3="8.73512"
                           zFract="0.33619114"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61817"
                           xFract="0.98098972"
                           y3="4.01739"
                           yFract="0.51731824"
                           z3="8.11179"
                           zFract="0.31220086"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00354"
                           xFract="0.00045584"
                           y3="0.03182"
                           yFract="0.00409745"
                           z3="8.50775"
                           zFract="0.32744029"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12897"
                           xFract="0.2741469"
                           y3="2.05022"
                           yFract="0.26400628"
                           z3="11.24908"
                           zFract="0.43294666"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83481"
                           xFract="0.236268"
                           y3="6.19323"
                           yFract="0.79750058"
                           z3="11.01582"
                           zFract="0.42396912"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8069"
                           xFract="0.4902135"
                           y3="4.06905"
                           yFract="0.52397049"
                           z3="11.18915"
                           zFract="0.43064012"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12705"
                           xFract="0.01636019"
                           y3="3.90692"
                           yFract="0.50309305"
                           z3="11.19427"
                           zFract="0.43083718"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0098"
                           xFract="0.25880141"
                           y3="3.91972"
                           yFract="0.5047413"
                           z3="11.58346"
                           zFract="0.44581605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81288"
                           xFract="0.23344408"
                           y3="4.10308"
                           yFract="0.52835252"
                           z3="6.90651"
                           zFract="0.26581289"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90826"
                           xFract="0.24572613"
                           y3="0.02044"
                           yFract="0.00263205"
                           z3="6.78279"
                           zFract="0.26105124"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86781"
                           xFract="0.75559633"
                           y3="3.93727"
                           yFract="0.50700121"
                           z3="6.72654"
                           zFract="0.25888633"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76765"
                           xFract="0.74269876"
                           y3="0.32535"
                           yFract="0.04189523"
                           z3="7.26908"
                           zFract="0.27976723"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67079"
                           xFract="0.47268665"
                           y3="2.22703"
                           yFract="0.28677406"
                           z3="9.64155"
                           zFract="0.37107718"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71738"
                           xFract="0.47868603"
                           y3="5.93707"
                           yFract="0.76451492"
                           z3="9.78755"
                           zFract="0.37669633"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12439"
                           xFract="0.01601767"
                           y3="2.09603"
                           yFract="0.26990523"
                           z3="9.71956"
                           zFract="0.37407958"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11552"
                           xFract="0.01487548"
                           y3="5.73247"
                           yFract="0.73816864"
                           z3="9.94133"
                           zFract="0.3826149"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85127"
                           xFract="0.23838755"
                           y3="1.77337"
                           yFract="0.22835638"
                           z3="5.30332"
                           zFract="0.20411044"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91331"
                           xFract="0.24637642"
                           y3="5.96312"
                           yFract="0.76786938"
                           z3="5.57047"
                           zFract="0.21439232"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89719"
                           xFract="0.75937959"
                           y3="2.06675"
                           yFract="0.26613485"
                           z3="5.53055"
                           zFract="0.21285591"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.0020"
                           xFract="0.77287594"
                           y3="5.78249"
                           yFract="0.7446097"
                           z3="5.57198"
                           zFract="0.21445044"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70011"
                           xFract="0.47646218"
                           y3="3.91574"
                           yFract="0.5042288"
                           z3="5.49701"
                           zFract="0.21156505"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.00178"
                           xFract="0.51530815"
                           y3="0.0363"
                           yFract="0.00467434"
                           z3="5.62593"
                           zFract="0.21652683"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01007"
                           xFract="0.00129671"
                           y3="3.95168"
                           yFract="0.50885678"
                           z3="5.50338"
                           zFract="0.21181021"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69948"
                           xFract="0.99145999"
                           y3="0.02583"
                           yFract="0.00332612"
                           z3="5.59212"
                           zFract="0.21522557"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92713"
                           xFract="0.24815602"
                           y3="2.31584"
                           yFract="0.2982101"
                           z3="8.27403"
                           zFract="0.31844504"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9330"
                           xFract="0.2489119"
                           y3="5.80084"
                           yFract="0.74697262"
                           z3="8.2637"
                           zFract="0.31804746"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56386"
                           xFract="0.71645677"
                           y3="2.14067"
                           yFract="0.27565351"
                           z3="8.65754"
                           zFract="0.3332053"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86496"
                           xFract="0.75522934"
                           y3="6.55271"
                           yFract="0.84379072"
                           z3="9.65326"
                           zFract="0.37152787"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.13469"
                           xFract="0.53242293"
                           y3="4.20592"
                           yFract="0.5415952"
                           z3="8.24432"
                           zFract="0.31730158"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55964"
                           xFract="0.4583739"
                           y3="0.21219"
                           yFract="0.02732365"
                           z3="8.73121"
                           zFract="0.33604066"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61333"
                           xFract="0.98036648"
                           y3="4.0154"
                           yFract="0.51706199"
                           z3="8.11775"
                           zFract="0.31243024"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00994"
                           xFract="0.00127997"
                           y3="0.03661"
                           yFract="0.00471426"
                           z3="8.50282"
                           zFract="0.32725054"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14248"
                           xFract="0.27588658"
                           y3="2.04315"
                           yFract="0.26309588"
                           z3="11.25202"
                           zFract="0.43305982"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8302"
                           xFract="0.23567437"
                           y3="6.19746"
                           yFract="0.79804528"
                           z3="11.0141"
                           zFract="0.42390292"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8000"
                           xFract="0.48932499"
                           y3="4.06238"
                           yFract="0.52311159"
                           z3="11.18704"
                           zFract="0.43055891"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12147"
                           xFract="0.01564166"
                           y3="3.90576"
                           yFract="0.50294368"
                           z3="11.1991"
                           zFract="0.43102307"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01118"
                           xFract="0.25897911"
                           y3="3.92555"
                           yFract="0.50549203"
                           z3="11.58248"
                           zFract="0.44577833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81249"
                           xFract="0.23339386"
                           y3="4.10327"
                           yFract="0.52837699"
                           z3="6.90888"
                           zFract="0.26590411"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90574"
                           xFract="0.24540163"
                           y3="0.0233"
                           yFract="0.00300033"
                           z3="6.78461"
                           zFract="0.26112129"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87037"
                           xFract="0.75592598"
                           y3="3.93505"
                           yFract="0.50671534"
                           z3="6.72725"
                           zFract="0.25891366"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7693"
                           xFract="0.74291123"
                           y3="0.32697"
                           yFract="0.04210384"
                           z3="7.26733"
                           zFract="0.27969988"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66947"
                           xFract="0.47251668"
                           y3="2.23122"
                           yFract="0.28731361"
                           z3="9.64293"
                           zFract="0.37113029"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71782"
                           xFract="0.47874269"
                           y3="5.93436"
                           yFract="0.76416596"
                           z3="9.78803"
                           zFract="0.3767148"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12769"
                           xFract="0.01644261"
                           y3="2.09561"
                           yFract="0.26985114"
                           z3="9.72042"
                           zFract="0.37411268"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11516"
                           xFract="0.01482912"
                           y3="5.73134"
                           yFract="0.73802313"
                           z3="9.93725"
                           zFract="0.38245788"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84688"
                           xFract="0.23782225"
                           y3="1.7740"
                           yFract="0.22843751"
                           z3="5.29431"
                           zFract="0.20376367"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90905"
                           xFract="0.24582786"
                           y3="5.9667"
                           yFract="0.76833037"
                           z3="5.57549"
                           zFract="0.21458553"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90036"
                           xFract="0.75978779"
                           y3="2.06856"
                           yFract="0.26636792"
                           z3="5.51972"
                           zFract="0.21243909"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.00618"
                           xFract="0.7734142"
                           y3="5.77763"
                           yFract="0.74398388"
                           z3="5.57675"
                           zFract="0.21463402"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69977"
                           xFract="0.4764184"
                           y3="3.9112"
                           yFract="0.50364418"
                           z3="5.49388"
                           zFract="0.21144458"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.00813"
                           xFract="0.51612583"
                           y3="0.03133"
                           yFract="0.00403436"
                           z3="5.61316"
                           zFract="0.21603535"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00633"
                           xFract="0.00081511"
                           y3="3.95012"
                           yFract="0.5086559"
                           z3="5.50162"
                           zFract="0.21174247"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69715"
                           xFract="0.99115996"
                           y3="0.02255"
                           yFract="0.00290376"
                           z3="5.58461"
                           zFract="0.21493653"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93096"
                           xFract="0.24864921"
                           y3="2.31808"
                           yFract="0.29849854"
                           z3="8.26633"
                           zFract="0.31814868"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92738"
                           xFract="0.24818821"
                           y3="5.80327"
                           yFract="0.74728553"
                           z3="8.27347"
                           zFract="0.31842348"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.56965"
                           xFract="0.71720235"
                           y3="2.14343"
                           yFract="0.27600891"
                           z3="8.66156"
                           zFract="0.33336002"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86446"
                           xFract="0.75516495"
                           y3="6.54355"
                           yFract="0.84261119"
                           z3="9.64665"
                           zFract="0.37127347"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12875"
                           xFract="0.53165804"
                           y3="4.20797"
                           yFract="0.54185918"
                           z3="8.25475"
                           zFract="0.317703"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55949"
                           xFract="0.45835458"
                           y3="0.22333"
                           yFract="0.02875814"
                           z3="8.72684"
                           zFract="0.33587247"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60848"
                           xFract="0.97974195"
                           y3="4.01364"
                           yFract="0.51683536"
                           z3="8.1245"
                           zFract="0.31269003"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01701"
                           xFract="0.00219037"
                           y3="0.04164"
                           yFract="0.00536197"
                           z3="8.4977"
                           zFract="0.32705349"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1558"
                           xFract="0.27760179"
                           y3="2.03575"
                           yFract="0.26214299"
                           z3="11.25445"
                           zFract="0.43315334"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82609"
                           xFract="0.23514512"
                           y3="6.20175"
                           yFract="0.7985977"
                           z3="11.01266"
                           zFract="0.4238475"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79351"
                           xFract="0.48848927"
                           y3="4.05612"
                           yFract="0.52230549"
                           z3="11.18439"
                           zFract="0.43045692"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11575"
                           xFract="0.0149051"
                           y3="3.90488"
                           yFract="0.50283036"
                           z3="11.20385"
                           zFract="0.43120588"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01246"
                           xFract="0.25914394"
                           y3="3.9314"
                           yFract="0.50624533"
                           z3="11.58146"
                           zFract="0.44573907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81217"
                           xFract="0.23335265"
                           y3="4.10339"
                           yFract="0.52839244"
                           z3="6.91123"
                           zFract="0.26599455"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90316"
                           xFract="0.24506941"
                           y3="0.02622"
                           yFract="0.00337634"
                           z3="6.78652"
                           zFract="0.2611948"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87284"
                           xFract="0.75624404"
                           y3="3.93283"
                           yFract="0.50642947"
                           z3="6.72805"
                           zFract="0.25894445"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77098"
                           xFract="0.74312756"
                           y3="0.32847"
                           yFract="0.04229699"
                           z3="7.26555"
                           zFract="0.27963137"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66817"
                           xFract="0.47234928"
                           y3="2.23549"
                           yFract="0.28786345"
                           z3="9.64441"
                           zFract="0.37118726"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71829"
                           xFract="0.47880321"
                           y3="5.9316"
                           yFract="0.76381055"
                           z3="9.7885"
                           zFract="0.37673289"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13097"
                           xFract="0.01686497"
                           y3="2.09517"
                           yFract="0.26979448"
                           z3="9.72129"
                           zFract="0.37414616"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11474"
                           xFract="0.01477504"
                           y3="5.73025"
                           yFract="0.73788277"
                           z3="9.93306"
                           zFract="0.38229661"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84295"
                           xFract="0.23731618"
                           y3="1.7749"
                           yFract="0.2285534"
                           z3="5.28601"
                           zFract="0.20344423"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90491"
                           xFract="0.24529475"
                           y3="5.97002"
                           yFract="0.76875789"
                           z3="5.5799"
                           zFract="0.21475526"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90303"
                           xFract="0.7601316"
                           y3="2.07042"
                           yFract="0.26660743"
                           z3="5.50904"
                           zFract="0.21202805"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.00943"
                           xFract="0.7738327"
                           y3="5.77281"
                           yFract="0.74336321"
                           z3="5.58157"
                           zFract="0.21481953"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.69974"
                           xFract="0.47641454"
                           y3="3.90666"
                           yFract="0.50305957"
                           z3="5.49055"
                           zFract="0.21131642"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.01384"
                           xFract="0.51686111"
                           y3="0.02629"
                           yFract="0.00338536"
                           z3="5.60023"
                           zFract="0.21553771"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00313"
                           xFract="0.00040305"
                           y3="3.94819"
                           yFract="0.50840738"
                           z3="5.49945"
                           zFract="0.21165896"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69505"
                           xFract="0.99088954"
                           y3="0.01932"
                           yFract="0.00248783"
                           z3="5.57701"
                           zFract="0.21464403"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93463"
                           xFract="0.24912179"
                           y3="2.32017"
                           yFract="0.29876767"
                           z3="8.25839"
                           zFract="0.31784309"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92169"
                           xFract="0.24745551"
                           y3="5.80589"
                           yFract="0.74762291"
                           z3="8.28357"
                           zFract="0.31881221"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.5765"
                           xFract="0.71808442"
                           y3="2.14596"
                           yFract="0.2763347"
                           z3="8.66536"
                           zFract="0.33350627"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86343"
                           xFract="0.75503232"
                           y3="6.53406"
                           yFract="0.84138917"
                           z3="9.64034"
                           zFract="0.37103061"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.12236"
                           xFract="0.5308352"
                           y3="4.21045"
                           yFract="0.54217853"
                           z3="8.26528"
                           zFract="0.31810827"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55941"
                           xFract="0.45834428"
                           y3="0.23386"
                           yFract="0.03011409"
                           z3="8.72199"
                           zFract="0.33568581"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60366"
                           xFract="0.97912128"
                           y3="4.01212"
                           yFract="0.51663963"
                           z3="8.13201"
                           zFract="0.31297907"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0247"
                           xFract="0.00318061"
                           y3="0.04689"
                           yFract="0.00603801"
                           z3="8.49238"
                           zFract="0.32684874"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16886"
                           xFract="0.27928353"
                           y3="2.0281"
                           yFract="0.2611579"
                           z3="11.25639"
                           zFract="0.43322801"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8225"
                           xFract="0.23468284"
                           y3="6.20606"
                           yFract="0.7991527"
                           z3="11.0115"
                           zFract="0.42380285"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7875"
                           xFract="0.48771537"
                           y3="4.0503"
                           yFract="0.52155605"
                           z3="11.1812"
                           zFract="0.43033415"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10995"
                           xFract="0.01415823"
                           y3="3.9043"
                           yFract="0.50275567"
                           z3="11.20851"
                           zFract="0.43138523"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01362"
                           xFract="0.25929331"
                           y3="3.93726"
                           yFract="0.50699992"
                           z3="11.58041"
                           zFract="0.44569866"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O1OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81191"
                           xFract="0.23331917"
                           y3="4.10346"
                           yFract="0.52840145"
                           z3="6.91355"
                           zFract="0.26608384"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90053"
                           xFract="0.24473074"
                           y3="0.0292"
                           yFract="0.00376008"
                           z3="6.78853"
                           zFract="0.26127216"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87522"
                           xFract="0.75655052"
                           y3="3.93062"
                           yFract="0.50614489"
                           z3="6.72894"
                           zFract="0.2589787"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7727"
                           xFract="0.74334904"
                           y3="0.32986"
                           yFract="0.04247598"
                           z3="7.26373"
                           zFract="0.27956132"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66688"
                           xFract="0.47218316"
                           y3="2.23983"
                           yFract="0.28842231"
                           z3="9.64597"
                           zFract="0.3712473"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71878"
                           xFract="0.47886631"
                           y3="5.9288"
                           yFract="0.76345"
                           z3="9.78897"
                           zFract="0.37675098"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13424"
                           xFract="0.01728605"
                           y3="2.09472"
                           yFract="0.26973654"
                           z3="9.72218"
                           zFract="0.37418041"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11425"
                           xFract="0.01471194"
                           y3="5.72919"
                           yFract="0.73774627"
                           z3="9.92878"
                           zFract="0.38213189"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83949"
                           xFract="0.23687064"
                           y3="1.77606"
                           yFract="0.22870277"
                           z3="5.27852"
                           zFract="0.20315596"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9009"
                           xFract="0.24477839"
                           y3="5.97305"
                           yFract="0.76914806"
                           z3="5.5837"
                           zFract="0.21490151"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90516"
                           xFract="0.76040588"
                           y3="2.07233"
                           yFract="0.26685338"
                           z3="5.49861"
                           zFract="0.21162663"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.01173"
                           xFract="0.77412887"
                           y3="5.76807"
                           yFract="0.74275284"
                           z3="5.58644"
                           zFract="0.21500697"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7000"
                           xFract="0.47644802"
                           y3="3.90216"
                           yFract="0.50248011"
                           z3="5.48706"
                           zFract="0.2111821"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.0189"
                           xFract="0.51751268"
                           y3="0.02123"
                           yFract="0.00273378"
                           z3="5.58721"
                           zFract="0.2150366"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00052"
                           xFract="0.00006696"
                           y3="3.94592"
                           yFract="0.50811507"
                           z3="5.49693"
                           zFract="0.21156197"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6932"
                           xFract="0.99065132"
                           y3="0.01616"
                           yFract="0.00208092"
                           z3="5.56937"
                           zFract="0.21434999"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93812"
                           xFract="0.2495712"
                           y3="2.32209"
                           yFract="0.29901491"
                           z3="8.25022"
                           zFract="0.31752865"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91594"
                           xFract="0.24671508"
                           y3="5.80866"
                           yFract="0.7479796"
                           z3="8.29394"
                           zFract="0.31921132"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.58441"
                           xFract="0.71910299"
                           y3="2.14824"
                           yFract="0.27662829"
                           z3="8.66894"
                           zFract="0.33364405"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86186"
                           xFract="0.75483015"
                           y3="6.52429"
                           yFract="0.84013109"
                           z3="9.63432"
                           zFract="0.37079892"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.11555"
                           xFract="0.52995828"
                           y3="4.21334"
                           yFract="0.54255067"
                           z3="8.27586"
                           zFract="0.31851547"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.55941"
                           xFract="0.45834428"
                           y3="0.24372"
                           yFract="0.03138376"
                           z3="8.71668"
                           zFract="0.33548144"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59893"
                           xFract="0.97851219"
                           y3="4.01084"
                           yFract="0.5164748"
                           z3="8.14024"
                           zFract="0.31329582"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03297"
                           xFract="0.00424554"
                           y3="0.05235"
                           yFract="0.0067411"
                           z3="8.48687"
                           zFract="0.32663667"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18159"
                           xFract="0.28092276"
                           y3="2.02028"
                           yFract="0.26015092"
                           z3="11.25786"
                           zFract="0.43328458"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81944"
                           xFract="0.2342888"
                           y3="6.21038"
                           yFract="0.79970898"
                           z3="11.01063"
                           zFract="0.42376937"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78204"
                           xFract="0.48701228"
                           y3="4.04499"
                           yFract="0.52087229"
                           z3="11.17749"
                           zFract="0.43019136"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10411"
                           xFract="0.01340622"
                           y3="3.9040"
                           yFract="0.50271704"
                           z3="11.21305"
                           zFract="0.43155997"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01464"
                           xFract="0.25942466"
                           y3="3.9431"
                           yFract="0.50775194"
                           z3="11.57934"
                           zFract="0.44565748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O3O1OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81172"
                           xFract="0.2332947"
                           y3="4.10348"
                           yFract="0.52840403"
                           z3="6.91585"
                           zFract="0.26617236"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89785"
                           xFract="0.24438564"
                           y3="0.03222"
                           yFract="0.00414896"
                           z3="6.79063"
                           zFract="0.26135298"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87749"
                           xFract="0.75684282"
                           y3="3.9284"
                           yFract="0.50585902"
                           z3="6.72991"
                           zFract="0.25901603"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77445"
                           xFract="0.74357439"
                           y3="0.33113"
                           yFract="0.04263952"
                           z3="7.26189"
                           zFract="0.27949051"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66563"
                           xFract="0.4720222"
                           y3="2.24423"
                           yFract="0.2889889"
                           z3="9.6476"
                           zFract="0.37131003"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7193"
                           xFract="0.47893327"
                           y3="5.92597"
                           yFract="0.76308558"
                           z3="9.78944"
                           zFract="0.37676907"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13747"
                           xFract="0.01770198"
                           y3="2.09426"
                           yFract="0.2696773"
                           z3="9.72308"
                           zFract="0.37421505"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1137"
                           xFract="0.01464112"
                           y3="5.72816"
                           yFract="0.73761364"
                           z3="9.92441"
                           zFract="0.3819637"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83656"
                           xFract="0.23649334"
                           y3="1.77745"
                           yFract="0.22888176"
                           z3="5.27191"
                           zFract="0.20290156"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89704"
                           xFract="0.24428134"
                           y3="5.97578"
                           yFract="0.7694996"
                           z3="5.58692"
                           zFract="0.21502544"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90673"
                           xFract="0.76060805"
                           y3="2.07429"
                           yFract="0.26710577"
                           z3="5.48853"
                           zFract="0.21123868"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.01305"
                           xFract="0.77429885"
                           y3="5.76344"
                           yFract="0.74215664"
                           z3="5.59135"
                           zFract="0.21519594"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70055"
                           xFract="0.47651884"
                           y3="3.89769"
                           yFract="0.5019045"
                           z3="5.48349"
                           zFract="0.2110447"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.0233"
                           xFract="0.51807927"
                           y3="0.01615"
                           yFract="0.00207963"
                           z3="5.57418"
                           zFract="0.21453511"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76432"
                           xFract="0.99980942"
                           y3="3.9433"
                           yFract="0.50777769"
                           z3="5.49412"
                           zFract="0.21145382"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69158"
                           xFract="0.99044271"
                           y3="0.01309"
                           yFract="0.0016856"
                           z3="5.56174"
                           zFract="0.21405633"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9414"
                           xFract="0.24999356"
                           y3="2.32385"
                           yFract="0.29924155"
                           z3="8.24186"
                           zFract="0.3172069"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91016"
                           xFract="0.2459708"
                           y3="5.81155"
                           yFract="0.74835175"
                           z3="8.30449"
                           zFract="0.31961736"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.59331"
                           xFract="0.72024904"
                           y3="2.15028"
                           yFract="0.27689098"
                           z3="8.67226"
                           zFract="0.33377183"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85978"
                           xFract="0.75456231"
                           y3="6.51428"
                           yFract="0.8388421"
                           z3="9.62858"
                           zFract="0.370578"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10837"
                           xFract="0.52903371"
                           y3="4.2166"
                           yFract="0.54297046"
                           z3="8.2864"
                           zFract="0.31892112"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5595"
                           xFract="0.45835587"
                           y3="0.25281"
                           yFract="0.03255428"
                           z3="8.71092"
                           zFract="0.33525975"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59433"
                           xFract="0.97791985"
                           y3="4.00981"
                           yFract="0.51634217"
                           z3="8.14914"
                           zFract="0.31363836"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04177"
                           xFract="0.00537871"
                           y3="0.0580"
                           yFract="0.00746864"
                           z3="8.48117"
                           zFract="0.32641729"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19388"
                           xFract="0.28250534"
                           y3="2.01236"
                           yFract="0.25913106"
                           z3="11.25888"
                           zFract="0.43332384"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81691"
                           xFract="0.23396302"
                           y3="6.21467"
                           yFract="0.8002614"
                           z3="11.01007"
                           zFract="0.42374782"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.77719"
                           xFract="0.48638775"
                           y3="4.04022"
                           yFract="0.52025805"
                           z3="11.1733"
                           zFract="0.4300301"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09832"
                           xFract="0.01266064"
                           y3="3.90398"
                           yFract="0.50271447"
                           z3="11.21743"
                           zFract="0.43172854"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01549"
                           xFract="0.25953411"
                           y3="3.9489"
                           yFract="0.5084988"
                           z3="11.57824"
                           zFract="0.44561514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O3O3OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81159"
                           xFract="0.23327796"
                           y3="4.10345"
                           yFract="0.52840016"
                           z3="6.91811"
                           zFract="0.26625934"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89512"
                           xFract="0.2440341"
                           y3="0.03528"
                           yFract="0.004543"
                           z3="6.79281"
                           zFract="0.26143688"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87967"
                           xFract="0.75712354"
                           y3="3.92619"
                           yFract="0.50557444"
                           z3="6.73096"
                           zFract="0.25905645"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77621"
                           xFract="0.74380103"
                           y3="0.33229"
                           yFract="0.04278889"
                           z3="7.26003"
                           zFract="0.27941892"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66442"
                           xFract="0.47186639"
                           y3="2.24868"
                           yFract="0.28956193"
                           z3="9.6493"
                           zFract="0.37137546"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71983"
                           xFract="0.47900152"
                           y3="5.92313"
                           yFract="0.76271987"
                           z3="9.7899"
                           zFract="0.37678677"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14068"
                           xFract="0.01811533"
                           y3="2.09379"
                           yFract="0.26961678"
                           z3="9.72401"
                           zFract="0.37425084"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1131"
                           xFract="0.01456386"
                           y3="5.72715"
                           yFract="0.73748358"
                           z3="9.91998"
                           zFract="0.3817932"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83415"
                           xFract="0.23618301"
                           y3="1.77903"
                           yFract="0.22908522"
                           z3="5.26622"
                           zFract="0.20268256"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89335"
                           xFract="0.24380618"
                           y3="5.97816"
                           yFract="0.76980607"
                           z3="5.58956"
                           zFract="0.21512705"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90772"
                           xFract="0.76073553"
                           y3="2.07629"
                           yFract="0.26736331"
                           z3="5.47889"
                           zFract="0.21086766"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.01339"
                           xFract="0.77434263"
                           y3="5.75894"
                           yFract="0.74157717"
                           z3="5.5963"
                           zFract="0.21538645"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70137"
                           xFract="0.47662443"
                           y3="3.8933"
                           yFract="0.50133921"
                           z3="5.47992"
                           zFract="0.2109073"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.02701"
                           xFract="0.51855701"
                           y3="0.01107"
                           yFract="0.00142548"
                           z3="5.56118"
                           zFract="0.21403478"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76296"
                           xFract="0.99963429"
                           y3="3.94035"
                           yFract="0.50739782"
                           z3="5.49107"
                           zFract="0.21133643"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69021"
                           xFract="0.9902663"
                           y3="0.01011"
                           yFract="0.00130186"
                           z3="5.55418"
                           zFract="0.21376537"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94446"
                           xFract="0.2503876"
                           y3="2.32542"
                           yFract="0.29944371"
                           z3="8.23335"
                           zFract="0.31687937"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90437"
                           xFract="0.24522522"
                           y3="5.81452"
                           yFract="0.74873419"
                           z3="8.31515"
                           zFract="0.32002763"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.60316"
                           xFract="0.72151742"
                           y3="2.15203"
                           yFract="0.27711633"
                           z3="8.67533"
                           zFract="0.33388999"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85721"
                           xFract="0.75423137"
                           y3="6.50409"
                           yFract="0.83752994"
                           z3="9.6231"
                           zFract="0.37036709"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.10084"
                           xFract="0.52806408"
                           y3="4.22021"
                           yFract="0.54343532"
                           z3="8.29685"
                           zFract="0.31932332"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5597"
                           xFract="0.45838162"
                           y3="0.26109"
                           yFract="0.03362049"
                           z3="8.70472"
                           zFract="0.33502113"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58993"
                           xFract="0.97735327"
                           y3="4.00904"
                           yFract="0.51624301"
                           z3="8.15863"
                           zFract="0.3140036"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05105"
                           xFract="0.00657369"
                           y3="0.06382"
                           yFract="0.00821808"
                           z3="8.47529"
                           zFract="0.32619099"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20569"
                           xFract="0.28402611"
                           y3="2.00441"
                           yFract="0.25810734"
                           z3="11.25947"
                           zFract="0.43334655"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81492"
                           xFract="0.23370677"
                           y3="6.21892"
                           yFract="0.80080867"
                           z3="11.00979"
                           zFract="0.42373704"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.77301"
                           xFract="0.48584949"
                           y3="4.03604"
                           yFract="0.5197198"
                           z3="11.16865"
                           zFract="0.42985113"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09264"
                           xFract="0.01192923"
                           y3="3.90421"
                           yFract="0.50274408"
                           z3="11.22164"
                           zFract="0.43189057"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01617"
                           xFract="0.25962167"
                           y3="3.95463"
                           yFract="0.50923665"
                           z3="11.57712"
                           zFract="0.44557204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O3O3OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81153"
                           xFract="0.23327024"
                           y3="4.10338"
                           yFract="0.52839115"
                           z3="6.92034"
                           zFract="0.26634517"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89236"
                           xFract="0.24367869"
                           y3="0.03838"
                           yFract="0.00494218"
                           z3="6.79506"
                           zFract="0.26152348"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88173"
                           xFract="0.75738881"
                           y3="3.92399"
                           yFract="0.50529115"
                           z3="6.73208"
                           zFract="0.25909955"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7780"
                           xFract="0.74403152"
                           y3="0.33334"
                           yFract="0.0429241"
                           z3="7.25814"
                           zFract="0.27934618"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66326"
                           xFract="0.47171702"
                           y3="2.25316"
                           yFract="0.29013881"
                           z3="9.65106"
                           zFract="0.3714432"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72036"
                           xFract="0.47906977"
                           y3="5.92028"
                           yFract="0.76235288"
                           z3="9.79035"
                           zFract="0.37680409"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14384"
                           xFract="0.01852224"
                           y3="2.09332"
                           yFract="0.26955626"
                           z3="9.72495"
                           zFract="0.37428702"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11244"
                           xFract="0.01447887"
                           y3="5.72618"
                           yFract="0.73735868"
                           z3="9.91548"
                           zFract="0.38162001"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83228"
                           xFract="0.23594221"
                           y3="1.78077"
                           yFract="0.22930928"
                           z3="5.26154"
                           zFract="0.20250244"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88989"
                           xFract="0.24336063"
                           y3="5.98016"
                           yFract="0.77006361"
                           z3="5.59167"
                           zFract="0.21520825"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90808"
                           xFract="0.76078189"
                           y3="2.07832"
                           yFract="0.26762471"
                           z3="5.46978"
                           zFract="0.21051704"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.01277"
                           xFract="0.77426279"
                           y3="5.75458"
                           yFract="0.74101574"
                           z3="5.6013"
                           zFract="0.21557889"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70244"
                           xFract="0.47676221"
                           y3="3.88902"
                           yFract="0.50078807"
                           z3="5.47638"
                           zFract="0.21077105"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03006"
                           xFract="0.51894975"
                           y3="0.00601"
                           yFract="0.00077391"
                           z3="5.54829"
                           zFract="0.21353868"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76227"
                           xFract="0.99954544"
                           y3="3.93711"
                           yFract="0.50698061"
                           z3="5.48784"
                           zFract="0.21121212"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68908"
                           xFract="0.99012079"
                           y3="0.00724"
                           yFract="0.00093229"
                           z3="5.54673"
                           zFract="0.21347864"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94725"
                           xFract="0.25074686"
                           y3="2.32679"
                           yFract="0.29962013"
                           z3="8.22473"
                           zFract="0.31654761"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89861"
                           xFract="0.2444835"
                           y3="5.81754"
                           yFract="0.74912308"
                           z3="8.32584"
                           zFract="0.32043906"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.61386"
                           xFract="0.72289526"
                           y3="2.15349"
                           yFract="0.27730433"
                           z3="8.67811"
                           zFract="0.33399698"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85419"
                           xFract="0.75384249"
                           y3="6.49377"
                           yFract="0.83620104"
                           z3="9.6179"
                           zFract="0.37016696"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.09301"
                           xFract="0.52705581"
                           y3="4.22414"
                           yFract="0.54394138"
                           z3="8.30715"
                           zFract="0.31971974"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56001"
                           xFract="0.45842154"
                           y3="0.26852"
                           yFract="0.03457725"
                           z3="8.6981"
                           zFract="0.33476634"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58574"
                           xFract="0.97681372"
                           y3="4.0085"
                           yFract="0.51617348"
                           z3="8.16867"
                           zFract="0.31439001"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06072"
                           xFract="0.0078189"
                           y3="0.06981"
                           yFract="0.00898942"
                           z3="8.46923"
                           zFract="0.32595776"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21695"
                           xFract="0.28547606"
                           y3="1.99647"
                           yFract="0.25708491"
                           z3="11.25965"
                           zFract="0.43335348"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81346"
                           xFract="0.23351876"
                           y3="6.22311"
                           yFract="0.80134822"
                           z3="11.00981"
                           zFract="0.42373781"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76954"
                           xFract="0.48540266"
                           y3="4.03248"
                           yFract="0.51926138"
                           z3="11.16357"
                           zFract="0.42965562"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08712"
                           xFract="0.01121842"
                           y3="3.90468"
                           yFract="0.5028046"
                           z3="11.22564"
                           zFract="0.43204452"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01664"
                           xFract="0.2596822"
                           y3="3.96027"
                           yFract="0.50996291"
                           z3="11.57598"
                           zFract="0.44552816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O3O3OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81153"
                           xFract="0.23327024"
                           y3="4.10327"
                           yFract="0.52837699"
                           z3="6.92251"
                           zFract="0.26642869"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88957"
                           xFract="0.24331943"
                           y3="0.04152"
                           yFract="0.00534652"
                           z3="6.79737"
                           zFract="0.26161239"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88368"
                           xFract="0.75763991"
                           y3="3.92179"
                           yFract="0.50500785"
                           z3="6.73327"
                           zFract="0.25914535"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7798"
                           xFract="0.74426331"
                           y3="0.33427"
                           yFract="0.04304386"
                           z3="7.25623"
                           zFract="0.27927267"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66217"
                           xFract="0.47157666"
                           y3="2.25766"
                           yFract="0.29071828"
                           z3="9.65287"
                           zFract="0.37151286"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72091"
                           xFract="0.47914059"
                           y3="5.91743"
                           yFract="0.76198589"
                           z3="9.79079"
                           zFract="0.37682103"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14697"
                           xFract="0.01892529"
                           y3="2.09285"
                           yFract="0.26949574"
                           z3="9.72591"
                           zFract="0.37432397"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11174"
                           xFract="0.01438873"
                           y3="5.72523"
                           yFract="0.73723634"
                           z3="9.91094"
                           zFract="0.38144527"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83098"
                           xFract="0.23577481"
                           y3="1.78265"
                           yFract="0.22955137"
                           z3="5.25791"
                           zFract="0.20236274"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88665"
                           xFract="0.24294342"
                           y3="5.98177"
                           yFract="0.77027093"
                           z3="5.59326"
                           zFract="0.21526945"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.9078"
                           xFract="0.76074583"
                           y3="2.08037"
                           yFract="0.26788869"
                           z3="5.46128"
                           zFract="0.2101899"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.01121"
                           xFract="0.77406191"
                           y3="5.75034"
                           yFract="0.74046975"
                           z3="5.60635"
                           zFract="0.21577325"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70375"
                           xFract="0.4769309"
                           y3="3.88486"
                           yFract="0.50025239"
                           z3="5.47294"
                           zFract="0.21063866"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03245"
                           xFract="0.51925751"
                           y3="0.00098"
                           yFract="0.00012619"
                           z3="5.53556"
                           zFract="0.21304873"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76224"
                           xFract="0.99954158"
                           y3="3.93358"
                           yFract="0.50652605"
                           z3="5.48448"
                           zFract="0.2110828"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68818"
                           xFract="0.99000489"
                           y3="0.00447"
                           yFract="0.0005756"
                           z3="5.53946"
                           zFract="0.21319883"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94978"
                           xFract="0.25107265"
                           y3="2.32796"
                           yFract="0.29977079"
                           z3="8.21601"
                           zFract="0.316212"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89289"
                           xFract="0.24374694"
                           y3="5.82056"
                           yFract="0.74951196"
                           z3="8.33648"
                           zFract="0.32084857"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62533"
                           xFract="0.72437225"
                           y3="2.15467"
                           yFract="0.27745628"
                           z3="8.68062"
                           zFract="0.33409359"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85075"
                           xFract="0.75339952"
                           y3="6.4834"
                           yFract="0.83486569"
                           z3="9.61297"
                           zFract="0.36997722"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08493"
                           xFract="0.52601535"
                           y3="4.22836"
                           yFract="0.54448479"
                           z3="8.31723"
                           zFract="0.32010769"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56046"
                           xFract="0.45847949"
                           y3="0.27508"
                           yFract="0.03542198"
                           z3="8.69105"
                           zFract="0.33449501"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58182"
                           xFract="0.97630894"
                           y3="4.00824"
                           yFract="0.51614"
                           z3="8.17919"
                           zFract="0.3147949"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07072"
                           xFract="0.0091066"
                           y3="0.07593"
                           yFract="0.00977749"
                           z3="8.46302"
                           zFract="0.32571875"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22763"
                           xFract="0.28685132"
                           y3="1.98859"
                           yFract="0.25607021"
                           z3="11.25947"
                           zFract="0.43334655"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81253"
                           xFract="0.23339901"
                           y3="6.2272"
                           yFract="0.80187489"
                           z3="11.01013"
                           zFract="0.42375013"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76679"
                           xFract="0.48504855"
                           y3="4.02955"
                           yFract="0.51888408"
                           z3="11.15811"
                           zFract="0.42944548"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0818"
                           xFract="0.01053336"
                           y3="3.90539"
                           yFract="0.50289603"
                           z3="11.22941"
                           zFract="0.43218962"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0169"
                           xFract="0.25971568"
                           y3="3.96582"
                           yFract="0.51067759"
                           z3="11.57483"
                           zFract="0.4454839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O3O3OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81159"
                           xFract="0.23327796"
                           y3="4.10314"
                           yFract="0.52836025"
                           z3="6.92464"
                           zFract="0.26651066"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88674"
                           xFract="0.24295501"
                           y3="0.04468"
                           yFract="0.00575343"
                           z3="6.79975"
                           zFract="0.26170399"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88552"
                           xFract="0.75787684"
                           y3="3.91961"
                           yFract="0.50472714"
                           z3="6.73453"
                           zFract="0.25919385"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78161"
                           xFract="0.74449638"
                           y3="0.33509"
                           yFract="0.04314945"
                           z3="7.2543"
                           zFract="0.27919839"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66113"
                           xFract="0.47144274"
                           y3="2.26218"
                           yFract="0.29130032"
                           z3="9.65472"
                           zFract="0.37158406"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72145"
                           xFract="0.47921013"
                           y3="5.91459"
                           yFract="0.76162018"
                           z3="9.79122"
                           zFract="0.37683758"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15004"
                           xFract="0.01932061"
                           y3="2.09237"
                           yFract="0.26943393"
                           z3="9.72689"
                           zFract="0.37436169"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1110"
                           xFract="0.01429344"
                           y3="5.7243"
                           yFract="0.73711659"
                           z3="9.90636"
                           zFract="0.381269"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83025"
                           xFract="0.23568081"
                           y3="1.78465"
                           yFract="0.22980891"
                           z3="5.25537"
                           zFract="0.20226498"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88363"
                           xFract="0.24255453"
                           y3="5.98297"
                           yFract="0.77042546"
                           z3="5.59439"
                           zFract="0.21531294"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90687"
                           xFract="0.76062608"
                           y3="2.08242"
                           yFract="0.26815267"
                           z3="5.45345"
                           zFract="0.20988854"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.00874"
                           xFract="0.77374385"
                           y3="5.74623"
                           yFract="0.73994051"
                           z3="5.61147"
                           zFract="0.2159703"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70526"
                           xFract="0.47712534"
                           y3="3.88084"
                           yFract="0.49973473"
                           z3="5.46964"
                           zFract="0.21051165"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03418"
                           xFract="0.51948029"
                           y3="7.76178"
                           yFract="0.99948235"
                           z3="5.52307"
                           zFract="0.21256803"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76287"
                           xFract="0.9996227"
                           y3="3.92979"
                           yFract="0.50603801"
                           z3="5.48107"
                           zFract="0.21095156"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6875"
                           xFract="0.98991733"
                           y3="0.00182"
                           yFract="0.00023436"
                           z3="5.53239"
                           zFract="0.21292673"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95204"
                           xFract="0.25136367"
                           y3="2.32893"
                           yFract="0.2998957"
                           z3="8.20727"
                           zFract="0.31587562"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88725"
                           xFract="0.24302068"
                           y3="5.82355"
                           yFract="0.74989698"
                           z3="8.3470"
                           zFract="0.32125345"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63751"
                           xFract="0.72594066"
                           y3="2.15557"
                           yFract="0.27757218"
                           z3="8.68284"
                           zFract="0.33417903"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.84692"
                           xFract="0.75290633"
                           y3="6.47304"
                           yFract="0.83353164"
                           z3="9.60828"
                           zFract="0.36979671"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07661"
                           xFract="0.52494399"
                           y3="4.23283"
                           yFract="0.54506039"
                           z3="8.32701"
                           zFract="0.32048409"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56104"
                           xFract="0.45855417"
                           y3="0.28078"
                           yFract="0.03615597"
                           z3="8.6836"
                           zFract="0.33420828"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57819"
                           xFract="0.97584151"
                           y3="4.00823"
                           yFract="0.51613871"
                           z3="8.19014"
                           zFract="0.31521634"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08098"
                           xFract="0.01042777"
                           y3="0.08216"
                           yFract="0.01057972"
                           z3="8.45667"
                           zFract="0.32547436"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.23766"
                           xFract="0.28814288"
                           y3="1.98084"
                           yFract="0.25507224"
                           z3="11.25892"
                           zFract="0.43332538"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8121"
                           xFract="0.23334363"
                           y3="6.23116"
                           yFract="0.80238482"
                           z3="11.01074"
                           zFract="0.4237736"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76478"
                           xFract="0.48478972"
                           y3="4.02729"
                           yFract="0.51859306"
                           z3="11.15233"
                           zFract="0.42922302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07676"
                           xFract="0.00988436"
                           y3="3.90632"
                           yFract="0.50301579"
                           z3="11.23292"
                           zFract="0.43232471"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01694"
                           xFract="0.25972083"
                           y3="3.97126"
                           yFract="0.51137809"
                           z3="11.57367"
                           zFract="0.44543926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O3OO4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81171"
                           xFract="0.23329341"
                           y3="4.10298"
                           yFract="0.52833964"
                           z3="6.92671"
                           zFract="0.26659033"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8839"
                           xFract="0.2425893"
                           y3="0.04787"
                           yFract="0.00616421"
                           z3="6.80217"
                           zFract="0.26179713"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88725"
                           xFract="0.75809962"
                           y3="3.91744"
                           yFract="0.50444771"
                           z3="6.73585"
                           zFract="0.25924465"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78342"
                           xFract="0.74472945"
                           y3="0.3358"
                           yFract="0.04324088"
                           z3="7.25235"
                           zFract="0.27912334"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66018"
                           xFract="0.4713204"
                           y3="2.2667"
                           yFract="0.29188236"
                           z3="9.65659"
                           zFract="0.37165603"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72198"
                           xFract="0.47927837"
                           y3="5.91178"
                           yFract="0.76125834"
                           z3="9.79165"
                           zFract="0.37685413"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15306"
                           xFract="0.0197095"
                           y3="2.0919"
                           yFract="0.26937341"
                           z3="9.72788"
                           zFract="0.37439979"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11021"
                           xFract="0.01419171"
                           y3="5.72341"
                           yFract="0.73700198"
                           z3="9.90176"
                           zFract="0.38109196"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83007"
                           xFract="0.23565763"
                           y3="1.78676"
                           yFract="0.23008061"
                           z3="5.25394"
                           zFract="0.20220994"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88086"
                           xFract="0.24219784"
                           y3="5.98375"
                           yFract="0.7705259"
                           z3="5.59507"
                           zFract="0.21533911"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90527"
                           xFract="0.76042005"
                           y3="2.08447"
                           yFract="0.26841665"
                           z3="5.44636"
                           zFract="0.20961567"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.00538"
                           xFract="0.77331118"
                           y3="5.74224"
                           yFract="0.73942672"
                           z3="5.61665"
                           zFract="0.21616967"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70697"
                           xFract="0.47734554"
                           y3="3.8770"
                           yFract="0.49924026"
                           z3="5.46653"
                           zFract="0.21039195"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03527"
                           xFract="0.51962064"
                           y3="7.75683"
                           yFract="0.99884494"
                           z3="5.51086"
                           zFract="0.2120981"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76414"
                           xFract="0.99978624"
                           y3="3.9258"
                           yFract="0.50552422"
                           z3="5.47766"
                           zFract="0.21082032"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68704"
                           xFract="0.9898581"
                           y3="7.7651"
                           yFract="0.99990986"
                           z3="5.52556"
                           zFract="0.21266386"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95401"
                           xFract="0.25161735"
                           y3="2.32969"
                           yFract="0.29999356"
                           z3="8.1985"
                           zFract="0.31553809"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88169"
                           xFract="0.24230472"
                           y3="5.82646"
                           yFract="0.7502717"
                           z3="8.35734"
                           zFract="0.32165141"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65028"
                           xFract="0.72758505"
                           y3="2.15617"
                           yFract="0.27764944"
                           z3="8.6848"
                           zFract="0.33425446"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.84275"
                           xFract="0.75236936"
                           y3="6.46272"
                           yFract="0.83220274"
                           z3="9.60383"
                           zFract="0.36962544"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0681"
                           xFract="0.52384815"
                           y3="4.23749"
                           yFract="0.54566046"
                           z3="8.33643"
                           zFract="0.32084664"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56177"
                           xFract="0.45864818"
                           y3="0.28562"
                           yFract="0.03677921"
                           z3="8.67575"
                           zFract="0.33390615"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57489"
                           xFract="0.97541657"
                           y3="4.00853"
                           yFract="0.51617734"
                           z3="8.20143"
                           zFract="0.31565086"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09145"
                           xFract="0.01177599"
                           y3="0.08847"
                           yFract="0.01139226"
                           z3="8.45019"
                           zFract="0.32522496"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2470"
                           xFract="0.28934559"
                           y3="1.97326"
                           yFract="0.25409617"
                           z3="11.25804"
                           zFract="0.43329151"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81214"
                           xFract="0.23334879"
                           y3="6.23496"
                           yFract="0.80287414"
                           z3="11.01165"
                           zFract="0.42380863"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76351"
                           xFract="0.48462618"
                           y3="4.0257"
                           yFract="0.51838832"
                           z3="11.14627"
                           zFract="0.42898979"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07202"
                           xFract="0.009274"
                           y3="3.90748"
                           yFract="0.50316516"
                           z3="11.23615"
                           zFract="0.43244902"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01674"
                           xFract="0.25969507"
                           y3="3.97657"
                           yFract="0.51206186"
                           z3="11.5725"
                           zFract="0.44539423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O3O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s7s8s11;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81189"
                           xFract="0.23331659"
                           y3="4.1028"
                           yFract="0.52831646"
                           z3="6.92872"
                           zFract="0.26666769"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88104"
                           xFract="0.24222102"
                           y3="0.05107"
                           yFract="0.00657627"
                           z3="6.80464"
                           zFract="0.26189219"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88886"
                           xFract="0.75830694"
                           y3="3.91529"
                           yFract="0.50417085"
                           z3="6.73723"
                           zFract="0.25929776"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78524"
                           xFract="0.74496382"
                           y3="0.3364"
                           yFract="0.04331814"
                           z3="7.25038"
                           zFract="0.27904752"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65931"
                           xFract="0.47120838"
                           y3="2.2712"
                           yFract="0.29246182"
                           z3="9.65849"
                           zFract="0.37172916"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7225"
                           xFract="0.47934533"
                           y3="5.90899"
                           yFract="0.76089907"
                           z3="9.79207"
                           zFract="0.37687029"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15603"
                           xFract="0.02009194"
                           y3="2.09143"
                           yFract="0.26931288"
                           z3="9.72889"
                           zFract="0.37443866"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10939"
                           xFract="0.01408612"
                           y3="5.72254"
                           yFract="0.73688995"
                           z3="9.89715"
                           zFract="0.38091454"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83045"
                           xFract="0.23570656"
                           y3="1.78894"
                           yFract="0.23036133"
                           z3="5.25365"
                           zFract="0.20219878"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87834"
                           xFract="0.24187334"
                           y3="5.9841"
                           yFract="0.77057097"
                           z3="5.59536"
                           zFract="0.21535027"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90302"
                           xFract="0.76013031"
                           y3="2.08651"
                           yFract="0.26867934"
                           z3="5.44005"
                           zFract="0.20937281"/>
                     <atom elementType="O"
                           id="a32"
                           x3="6.00119"
                           xFract="0.77277164"
                           y3="5.73838"
                           yFract="0.73892967"
                           z3="5.62189"
                           zFract="0.21637134"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.70886"
                           xFract="0.47758892"
                           y3="3.87336"
                           yFract="0.49877154"
                           z3="5.46368"
                           zFract="0.21028227"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03573"
                           xFract="0.51967988"
                           y3="7.75196"
                           yFract="0.99821783"
                           z3="5.49901"
                           zFract="0.21164202"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00023"
                           xFract="0.00002962"
                           y3="3.92165"
                           yFract="0.50498983"
                           z3="5.47433"
                           zFract="0.21069216"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6868"
                           xFract="0.98982719"
                           y3="7.76272"
                           yFract="0.99960339"
                           z3="5.51901"
                           zFract="0.21241177"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9557"
                           xFract="0.25183497"
                           y3="2.33024"
                           yFract="0.30006438"
                           z3="8.18976"
                           zFract="0.31520171"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87623"
                           xFract="0.24160164"
                           y3="5.82929"
                           yFract="0.75063612"
                           z3="8.36745"
                           zFract="0.32204052"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66357"
                           xFract="0.7292964"
                           y3="2.15649"
                           yFract="0.27769064"
                           z3="8.68647"
                           zFract="0.33431874"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83828"
                           xFract="0.75179376"
                           y3="6.45249"
                           yFract="0.83088542"
                           z3="9.5996"
                           zFract="0.36946264"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05944"
                           xFract="0.52273301"
                           y3="4.24226"
                           yFract="0.54627469"
                           z3="8.34545"
                           zFract="0.3211938"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56267"
                           xFract="0.45876407"
                           y3="0.2896"
                           yFract="0.03729171"
                           z3="8.66752"
                           zFract="0.3335894"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57194"
                           xFract="0.9750367"
                           y3="4.00911"
                           yFract="0.51625203"
                           z3="8.2130"
                           zFract="0.31609616"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10205"
                           xFract="0.01314095"
                           y3="0.09485"
                           yFract="0.01221381"
                           z3="8.44363"
                           zFract="0.32497248"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.25563"
                           xFract="0.29045688"
                           y3="1.9659"
                           yFract="0.25314842"
                           z3="11.25684"
                           zFract="0.43324533"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81264"
                           xFract="0.23341317"
                           y3="6.23856"
                           yFract="0.80333771"
                           z3="11.01286"
                           zFract="0.4238552"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76298"
                           xFract="0.48455793"
                           y3="4.02479"
                           yFract="0.51827114"
                           z3="11.13999"
                           zFract="0.42874809"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06761"
                           xFract="0.00870612"
                           y3="3.90886"
                           yFract="0.50334286"
                           z3="11.2391"
                           zFract="0.43256256"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01631"
                           xFract="0.2596397"
                           y3="3.98176"
                           yFract="0.51273018"
                           z3="11.57133"
                           zFract="0.4453492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81213"
                           xFract="0.2333475"
                           y3="4.10261"
                           yFract="0.528292"
                           z3="6.93066"
                           zFract="0.26674236"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87817"
                           xFract="0.24185145"
                           y3="0.0543"
                           yFract="0.0069922"
                           z3="6.80715"
                           zFract="0.26198879"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89036"
                           xFract="0.75850009"
                           y3="3.91316"
                           yFract="0.50389657"
                           z3="6.73866"
                           zFract="0.2593528"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78706"
                           xFract="0.74519818"
                           y3="0.3369"
                           yFract="0.04338252"
                           z3="7.24838"
                           zFract="0.27897054"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65853"
                           xFract="0.47110793"
                           y3="2.27569"
                           yFract="0.29304"
                           z3="9.66039"
                           zFract="0.37180228"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72301"
                           xFract="0.47941101"
                           y3="5.90625"
                           yFract="0.76054624"
                           z3="9.79249"
                           zFract="0.37688645"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15894"
                           xFract="0.02046666"
                           y3="2.09097"
                           yFract="0.26925365"
                           z3="9.72992"
                           zFract="0.3744783"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10853"
                           xFract="0.01397538"
                           y3="5.7217"
                           yFract="0.73678179"
                           z3="9.89254"
                           zFract="0.38073711"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83138"
                           xFract="0.23582632"
                           y3="1.79121"
                           yFract="0.23065364"
                           z3="5.25451"
                           zFract="0.20223188"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8761"
                           xFract="0.2415849"
                           y3="5.98402"
                           yFract="0.77056066"
                           z3="5.59529"
                           zFract="0.21534758"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90014"
                           xFract="0.75975946"
                           y3="2.08854"
                           yFract="0.26894074"
                           z3="5.43455"
                           zFract="0.20916113"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.99621"
                           xFract="0.77213037"
                           y3="5.73467"
                           yFract="0.73845193"
                           z3="5.62719"
                           zFract="0.21657532"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71092"
                           xFract="0.47785418"
                           y3="3.86991"
                           yFract="0.49832728"
                           z3="5.4611"
                           zFract="0.21018297"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03561"
                           xFract="0.51966443"
                           y3="7.74717"
                           yFract="0.99760102"
                           z3="5.48757"
                           zFract="0.21120173"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00272"
                           xFract="0.00035025"
                           y3="3.91736"
                           yFract="0.50443741"
                           z3="5.47111"
                           zFract="0.21056823"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68675"
                           xFract="0.98982075"
                           y3="7.76049"
                           yFract="0.99931623"
                           z3="5.51278"
                           zFract="0.21217199"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95709"
                           xFract="0.25201396"
                           y3="2.33058"
                           yFract="0.30010817"
                           z3="8.18109"
                           zFract="0.31486803"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87087"
                           xFract="0.24091143"
                           y3="5.83198"
                           yFract="0.75098251"
                           z3="8.37726"
                           zFract="0.32241808"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67728"
                           xFract="0.73106184"
                           y3="2.15652"
                           yFract="0.27769451"
                           z3="8.6879"
                           zFract="0.33437377"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83358"
                           xFract="0.75118854"
                           y3="6.4424"
                           yFract="0.82958613"
                           z3="9.59554"
                           zFract="0.36930638"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05064"
                           xFract="0.52159984"
                           y3="4.24709"
                           yFract="0.54689665"
                           z3="8.35402"
                           zFract="0.32152364"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56374"
                           xFract="0.45890185"
                           y3="0.29275"
                           yFract="0.03769734"
                           z3="8.65894"
                           zFract="0.33325918"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56936"
                           xFract="0.97470447"
                           y3="4.00999"
                           yFract="0.51636535"
                           z3="8.22475"
                           zFract="0.31654838"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11277"
                           xFract="0.01452136"
                           y3="0.10129"
                           yFract="0.01304309"
                           z3="8.43699"
                           zFract="0.32471693"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2635"
                           xFract="0.29147029"
                           y3="1.95881"
                           yFract="0.25223544"
                           z3="11.25533"
                           zFract="0.43318721"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81357"
                           xFract="0.23353293"
                           y3="6.24195"
                           yFract="0.80377424"
                           z3="11.01435"
                           zFract="0.42391254"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76317"
                           xFract="0.4845824"
                           y3="4.02454"
                           yFract="0.51823895"
                           z3="11.13353"
                           zFract="0.42849946"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06358"
                           xFract="0.00818718"
                           y3="3.91045"
                           yFract="0.50354761"
                           z3="11.24178"
                           zFract="0.43266571"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01564"
                           xFract="0.25955343"
                           y3="3.98682"
                           yFract="0.51338175"
                           z3="11.57016"
                           zFract="0.44530417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81243"
                           xFract="0.23338613"
                           y3="4.10241"
                           yFract="0.52826624"
                           z3="6.93254"
                           zFract="0.26681471"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87529"
                           xFract="0.24148059"
                           y3="0.05754"
                           yFract="0.00740941"
                           z3="6.80969"
                           zFract="0.26208655"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89175"
                           xFract="0.75867908"
                           y3="3.91104"
                           yFract="0.50362358"
                           z3="6.74014"
                           zFract="0.25940976"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78887"
                           xFract="0.74543125"
                           y3="0.33728"
                           yFract="0.04343146"
                           z3="7.24637"
                           zFract="0.27889318"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65784"
                           xFract="0.47101908"
                           y3="2.28015"
                           yFract="0.29361431"
                           z3="9.6623"
                           zFract="0.37187579"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72349"
                           xFract="0.47947282"
                           y3="5.90355"
                           yFract="0.76019856"
                           z3="9.7929"
                           zFract="0.37690223"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16179"
                           xFract="0.02083366"
                           y3="2.09051"
                           yFract="0.26919442"
                           z3="9.73097"
                           zFract="0.37451872"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10765"
                           xFract="0.01386206"
                           y3="5.72089"
                           yFract="0.73667748"
                           z3="9.88792"
                           zFract="0.3805593"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83282"
                           xFract="0.23601174"
                           y3="1.79353"
                           yFract="0.23095238"
                           z3="5.2565"
                           zFract="0.20230847"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87412"
                           xFract="0.24132993"
                           y3="5.98351"
                           yFract="0.77049499"
                           z3="5.59489"
                           zFract="0.21533218"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89664"
                           xFract="0.75930876"
                           y3="2.09055"
                           yFract="0.26919957"
                           z3="5.4299"
                           zFract="0.20898216"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.99048"
                           xFract="0.77139252"
                           y3="5.73112"
                           yFract="0.7379948"
                           z3="5.63253"
                           zFract="0.21678085"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71314"
                           xFract="0.47814005"
                           y3="3.86667"
                           yFract="0.49791007"
                           z3="5.45883"
                           zFract="0.2100956"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03493"
                           xFract="0.51957686"
                           y3="7.74249"
                           yFract="0.99699838"
                           z3="5.4766"
                           zFract="0.21077952"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00577"
                           xFract="0.000743"
                           y3="3.91294"
                           yFract="0.50386824"
                           z3="5.46806"
                           zFract="0.21045084"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68688"
                           xFract="0.98983749"
                           y3="7.75843"
                           yFract="0.99905097"
                           z3="5.50688"
                           zFract="0.21194492"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95822"
                           xFract="0.25215947"
                           y3="2.3307"
                           yFract="0.30012362"
                           z3="8.17251"
                           zFract="0.31453781"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86566"
                           xFract="0.24024054"
                           y3="5.83453"
                           yFract="0.75131088"
                           z3="8.38672"
                           zFract="0.32278217"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69131"
                           xFract="0.73286847"
                           y3="2.15626"
                           yFract="0.27766103"
                           z3="8.68909"
                           zFract="0.33441957"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82873"
                           xFract="0.75056401"
                           y3="6.4325"
                           yFract="0.82831131"
                           z3="9.59164"
                           zFract="0.36915628"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04174"
                           xFract="0.52045378"
                           y3="4.25192"
                           yFract="0.54751861"
                           z3="8.3621"
                           zFract="0.32183461"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56498"
                           xFract="0.45906153"
                           y3="0.2951"
                           yFract="0.03799995"
                           z3="8.65005"
                           zFract="0.33291703"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56716"
                           xFract="0.97442118"
                           y3="4.01116"
                           yFract="0.51651601"
                           z3="8.23662"
                           zFract="0.31700523"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12353"
                           xFract="0.01590693"
                           y3="0.10776"
                           yFract="0.01387623"
                           z3="8.43027"
                           zFract="0.32445829"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27059"
                           xFract="0.29238327"
                           y3="1.9520"
                           yFract="0.25135852"
                           z3="11.25354"
                           zFract="0.43311832"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8149"
                           xFract="0.23370419"
                           y3="6.2451"
                           yFract="0.80417987"
                           z3="11.01613"
                           zFract="0.42398105"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76402"
                           xFract="0.48469185"
                           y3="4.02494"
                           yFract="0.51829045"
                           z3="11.12693"
                           zFract="0.42824544"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05996"
                           xFract="0.00772103"
                           y3="3.91225"
                           yFract="0.50377939"
                           z3="11.24418"
                           zFract="0.43275808"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01474"
                           xFract="0.25943753"
                           y3="3.99174"
                           yFract="0.5140153"
                           z3="11.56898"
                           zFract="0.44525875"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81278"
                           xFract="0.2334312"
                           y3="4.10221"
                           yFract="0.52824049"
                           z3="6.93435"
                           zFract="0.26688438"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8724"
                           xFract="0.24110845"
                           y3="0.06078"
                           yFract="0.00782662"
                           z3="6.81227"
                           zFract="0.26218585"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89303"
                           xFract="0.75884391"
                           y3="3.90895"
                           yFract="0.50335445"
                           z3="6.74167"
                           zFract="0.25946864"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79068"
                           xFract="0.74566432"
                           y3="0.33756"
                           yFract="0.04346751"
                           z3="7.24434"
                           zFract="0.27881505"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65725"
                           xFract="0.47094311"
                           y3="2.28457"
                           yFract="0.29418347"
                           z3="9.66419"
                           zFract="0.37194853"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72394"
                           xFract="0.47953076"
                           y3="5.90091"
                           yFract="0.75985861"
                           z3="9.79332"
                           zFract="0.3769184"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16458"
                           xFract="0.02119292"
                           y3="2.09006"
                           yFract="0.26913647"
                           z3="9.73203"
                           zFract="0.37455951"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10674"
                           xFract="0.01374488"
                           y3="5.72011"
                           yFract="0.73657704"
                           z3="9.88333"
                           zFract="0.38038264"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83475"
                           xFract="0.23626027"
                           y3="1.79589"
                           yFract="0.23125628"
                           z3="5.25961"
                           zFract="0.20242816"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8724"
                           xFract="0.24110845"
                           y3="5.98257"
                           yFract="0.77037395"
                           z3="5.59421"
                           zFract="0.21530601"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89256"
                           xFract="0.75878338"
                           y3="2.09252"
                           yFract="0.26945324"
                           z3="5.42615"
                           zFract="0.20883784"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.98405"
                           xFract="0.77056453"
                           y3="5.7277"
                           yFract="0.73755441"
                           z3="5.63793"
                           zFract="0.21698868"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71551"
                           xFract="0.47844523"
                           y3="3.86366"
                           yFract="0.49752247"
                           z3="5.45689"
                           zFract="0.21002094"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03373"
                           xFract="0.51942234"
                           y3="7.73791"
                           yFract="0.99640861"
                           z3="5.46612"
                           zFract="0.21037617"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00933"
                           xFract="0.00120142"
                           y3="3.90845"
                           yFract="0.50329007"
                           z3="5.4652"
                           zFract="0.21034077"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68718"
                           xFract="0.98987612"
                           y3="7.75652"
                           yFract="0.99880502"
                           z3="5.50133"
                           zFract="0.21173131"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95911"
                           xFract="0.25227407"
                           y3="2.3306"
                           yFract="0.30011074"
                           z3="8.16406"
                           zFract="0.31421259"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86061"
                           xFract="0.23959025"
                           y3="5.83691"
                           yFract="0.75161735"
                           z3="8.39578"
                           zFract="0.32313086"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70559"
                           xFract="0.73470731"
                           y3="2.15574"
                           yFract="0.27759407"
                           z3="8.69005"
                           zFract="0.33445652"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82378"
                           xFract="0.7499266"
                           y3="6.42283"
                           yFract="0.82706611"
                           z3="9.58788"
                           zFract="0.36901157"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03277"
                           xFract="0.51929872"
                           y3="4.25669"
                           yFract="0.54813284"
                           z3="8.36962"
                           zFract="0.32212404"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56641"
                           xFract="0.45924567"
                           y3="0.2967"
                           yFract="0.03820598"
                           z3="8.64087"
                           zFract="0.33256372"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56536"
                           xFract="0.97418939"
                           y3="4.01263"
                           yFract="0.5167053"
                           z3="8.24855"
                           zFract="0.31746438"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13426"
                           xFract="0.01728862"
                           y3="0.11427"
                           yFract="0.01471452"
                           z3="8.42348"
                           zFract="0.32419696"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27692"
                           xFract="0.29319838"
                           y3="1.94549"
                           yFract="0.25052023"
                           z3="11.25146"
                           zFract="0.43303826"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8166"
                           xFract="0.2339231"
                           y3="6.24797"
                           yFract="0.80454943"
                           z3="11.01819"
                           zFract="0.42406033"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76552"
                           xFract="0.48488501"
                           y3="4.02597"
                           yFract="0.51842309"
                           z3="11.12027"
                           zFract="0.42798912"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05678"
                           xFract="0.00731155"
                           y3="3.91425"
                           yFract="0.50403693"
                           z3="11.2463"
                           zFract="0.43283967"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01361"
                           xFract="0.25929202"
                           y3="3.99652"
                           yFract="0.51463082"
                           z3="11.56781"
                           zFract="0.44521372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81319"
                           xFract="0.23348399"
                           y3="4.1020"
                           yFract="0.52821345"
                           z3="6.93608"
                           zFract="0.26695096"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86952"
                           xFract="0.24073759"
                           y3="0.06404"
                           yFract="0.00824641"
                           z3="6.81486"
                           zFract="0.26228553"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8942"
                           xFract="0.75899457"
                           y3="3.90686"
                           yFract="0.50308532"
                           z3="6.74324"
                           zFract="0.25952907"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79248"
                           xFract="0.74589611"
                           y3="0.33773"
                           yFract="0.0434894"
                           z3="7.24229"
                           zFract="0.27873615"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65676"
                           xFract="0.47088001"
                           y3="2.28895"
                           yFract="0.29474748"
                           z3="9.66607"
                           zFract="0.37202089"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72435"
                           xFract="0.47958356"
                           y3="5.89833"
                           yFract="0.75952638"
                           z3="9.79373"
                           zFract="0.37693418"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16731"
                           xFract="0.02154446"
                           y3="2.08962"
                           yFract="0.26907981"
                           z3="9.73311"
                           zFract="0.37460108"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10582"
                           xFract="0.01362641"
                           y3="5.71936"
                           yFract="0.73648047"
                           z3="9.87875"
                           zFract="0.38020637"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83714"
                           xFract="0.23656803"
                           y3="1.79827"
                           yFract="0.23156275"
                           z3="5.26382"
                           zFract="0.20259019"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87094"
                           xFract="0.24092045"
                           y3="5.9812"
                           yFract="0.77019753"
                           z3="5.59329"
                           zFract="0.2152706"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8879"
                           xFract="0.75818332"
                           y3="2.09444"
                           yFract="0.26970048"
                           z3="5.4233"
                           zFract="0.20872815"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.97696"
                           xFract="0.76965155"
                           y3="5.72441"
                           yFract="0.73713075"
                           z3="5.64338"
                           zFract="0.21719843"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71801"
                           xFract="0.47876716"
                           y3="3.86088"
                           yFract="0.49716449"
                           z3="5.45534"
                           zFract="0.20996128"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.03202"
                           xFract="0.51920214"
                           y3="7.73347"
                           yFract="0.99583687"
                           z3="5.45618"
                           zFract="0.20999361"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01337"
                           xFract="0.00172165"
                           y3="3.90391"
                           yFract="0.50270545"
                           z3="5.46261"
                           zFract="0.21024108"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68763"
                           xFract="0.98993407"
                           y3="7.75478"
                           yFract="0.99858096"
                           z3="5.49615"
                           zFract="0.21153195"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95975"
                           xFract="0.25235649"
                           y3="2.33027"
                           yFract="0.30006825"
                           z3="8.15579"
                           zFract="0.3138943"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85572"
                           xFract="0.23896057"
                           y3="5.83911"
                           yFract="0.75190064"
                           z3="8.40438"
                           zFract="0.32346186"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7200"
                           xFract="0.73656288"
                           y3="2.15493"
                           yFract="0.27748976"
                           z3="8.69078"
                           zFract="0.33448462"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81878"
                           xFract="0.74928275"
                           y3="6.41341"
                           yFract="0.8258531"
                           z3="9.58421"
                           zFract="0.36887032"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02375"
                           xFract="0.51813722"
                           y3="4.26134"
                           yFract="0.54873162"
                           z3="8.37655"
                           zFract="0.32239075"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56802"
                           xFract="0.45945299"
                           y3="0.29758"
                           yFract="0.0383193"
                           z3="8.63143"
                           zFract="0.3322004"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56396"
                           xFract="0.97400912"
                           y3="4.0144"
                           yFract="0.51693322"
                           z3="8.26045"
                           zFract="0.31792238"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14492"
                           xFract="0.01866131"
                           y3="0.12079"
                           yFract="0.0155541"
                           z3="8.41662"
                           zFract="0.32393294"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28246"
                           xFract="0.29391177"
                           y3="1.9393"
                           yFract="0.24972315"
                           z3="11.2491"
                           zFract="0.43294743"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81861"
                           xFract="0.23418193"
                           y3="6.25053"
                           yFract="0.80487909"
                           z3="11.02052"
                           zFract="0.42415001"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.76763"
                           xFract="0.48515671"
                           y3="4.02763"
                           yFract="0.51863684"
                           z3="11.1136"
                           zFract="0.42773241"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05405"
                           xFract="0.00696"
                           y3="3.91644"
                           yFract="0.50431894"
                           z3="11.24814"
                           zFract="0.43291049"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01225"
                           xFract="0.2591169"
                           y3="4.00118"
                           yFract="0.51523088"
                           z3="11.56663"
                           zFract="0.4451683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81366"
                           xFract="0.23354452"
                           y3="4.1018"
                           yFract="0.52818769"
                           z3="6.93774"
                           zFract="0.26701485"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86665"
                           xFract="0.24036802"
                           y3="0.06731"
                           yFract="0.00866749"
                           z3="6.81748"
                           zFract="0.26238637"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89526"
                           xFract="0.75913106"
                           y3="3.9048"
                           yFract="0.50282006"
                           z3="6.74486"
                           zFract="0.25959142"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79427"
                           xFract="0.74612661"
                           y3="0.3378"
                           yFract="0.04349842"
                           z3="7.24021"
                           zFract="0.2786561"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65638"
                           xFract="0.47083108"
                           y3="2.29328"
                           yFract="0.29530506"
                           z3="9.66793"
                           zFract="0.37209248"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72473"
                           xFract="0.47963249"
                           y3="5.89583"
                           yFract="0.75920446"
                           z3="9.79415"
                           zFract="0.37695034"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16998"
                           xFract="0.02188828"
                           y3="2.08919"
                           yFract="0.26902444"
                           z3="9.73421"
                           zFract="0.37464342"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10487"
                           xFract="0.01350408"
                           y3="5.71863"
                           yFract="0.73638646"
                           z3="9.8742"
                           zFract="0.38003125"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83996"
                           xFract="0.23693116"
                           y3="1.80067"
                           yFract="0.2318718"
                           z3="5.26909"
                           zFract="0.20279302"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86973"
                           xFract="0.24076463"
                           y3="5.97942"
                           yFract="0.76996832"
                           z3="5.59215"
                           zFract="0.21522673"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8827"
                           xFract="0.75751371"
                           y3="2.0963"
                           yFract="0.26993999"
                           z3="5.42134"
                           zFract="0.20865271"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.96927"
                           xFract="0.76866131"
                           y3="5.72125"
                           yFract="0.73672384"
                           z3="5.64887"
                           zFract="0.21740973"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72063"
                           xFract="0.47910454"
                           y3="3.85835"
                           yFract="0.4968387"
                           z3="5.45417"
                           zFract="0.20991625"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.02984"
                           xFract="0.51892142"
                           y3="7.72915"
                           yFract="0.99528059"
                           z3="5.4468"
                           zFract="0.2096326"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01785"
                           xFract="0.00229854"
                           y3="3.89934"
                           yFract="0.50211697"
                           z3="5.46031"
                           zFract="0.21015256"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68821"
                           xFract="0.99000876"
                           y3="7.75319"
                           yFract="0.99837621"
                           z3="5.49135"
                           zFract="0.21134721"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96015"
                           xFract="0.25240799"
                           y3="2.32971"
                           yFract="0.29999614"
                           z3="8.14778"
                           zFract="0.31358602"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8510"
                           xFract="0.23835278"
                           y3="5.84111"
                           yFract="0.75215818"
                           z3="8.41249"
                           zFract="0.32377399"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73448"
                           xFract="0.73842746"
                           y3="2.15385"
                           yFract="0.27735069"
                           z3="8.69131"
                           zFract="0.33450501"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81381"
                           xFract="0.74864277"
                           y3="6.40426"
                           yFract="0.82467486"
                           z3="9.58064"
                           zFract="0.36873292"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01474"
                           xFract="0.516977"
                           y3="4.26578"
                           yFract="0.54930336"
                           z3="8.38281"
                           zFract="0.32263168"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.56984"
                           xFract="0.45968735"
                           y3="0.29781"
                           yFract="0.03834891"
                           z3="8.62174"
                           zFract="0.33182745"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56296"
                           xFract="0.97388035"
                           y3="4.01644"
                           yFract="0.51719591"
                           z3="8.27228"
                           zFract="0.31837768"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15546"
                           xFract="0.02001854"
                           y3="0.12731"
                           yFract="0.01639367"
                           z3="8.4097"
                           zFract="0.32366661"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28723"
                           xFract="0.294526"
                           y3="1.93342"
                           yFract="0.24896598"
                           z3="11.24647"
                           zFract="0.43284621"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82091"
                           xFract="0.2344781"
                           y3="6.25276"
                           yFract="0.80516624"
                           z3="11.02313"
                           zFract="0.42425046"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.77029"
                           xFract="0.48549924"
                           y3="4.02988"
                           yFract="0.51892658"
                           z3="11.10696"
                           zFract="0.42747685"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05181"
                           xFract="0.00667156"
                           y3="3.91879"
                           yFract="0.50462155"
                           z3="11.2497"
                           zFract="0.43297053"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01068"
                           xFract="0.25891473"
                           y3="4.0057"
                           yFract="0.51581292"
                           z3="11.56544"
                           zFract="0.44512251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OOO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81419"
                           xFract="0.23361276"
                           y3="4.1016"
                           yFract="0.52816194"
                           z3="6.93933"
                           zFract="0.26707604"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86379"
                           xFract="0.23999974"
                           y3="0.07057"
                           yFract="0.00908728"
                           z3="6.82012"
                           zFract="0.26248797"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89623"
                           xFract="0.75925597"
                           y3="3.90276"
                           yFract="0.50255737"
                           z3="6.74651"
                           zFract="0.25965492"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79605"
                           xFract="0.74635582"
                           y3="0.33776"
                           yFract="0.04349327"
                           z3="7.23811"
                           zFract="0.27857528"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.6561"
                           xFract="0.47079502"
                           y3="2.29755"
                           yFract="0.2958549"
                           z3="9.66976"
                           zFract="0.37216291"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72506"
                           xFract="0.47967499"
                           y3="5.89341"
                           yFract="0.75889284"
                           z3="9.79458"
                           zFract="0.37696689"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1726"
                           xFract="0.02222566"
                           y3="2.08877"
                           yFract="0.26897036"
                           z3="9.73533"
                           zFract="0.37468652"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1039"
                           xFract="0.01337918"
                           y3="5.71794"
                           yFract="0.73629761"
                           z3="9.86968"
                           zFract="0.37985729"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84317"
                           xFract="0.23734451"
                           y3="1.8031"
                           yFract="0.23218471"
                           z3="5.2754"
                           zFract="0.20303588"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86876"
                           xFract="0.24063973"
                           y3="5.97722"
                           yFract="0.76968503"
                           z3="5.59083"
                           zFract="0.21517593"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87701"
                           xFract="0.75678101"
                           y3="2.09809"
                           yFract="0.27017049"
                           z3="5.42027"
                           zFract="0.20861153"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.96104"
                           xFract="0.76760153"
                           y3="5.7182"
                           yFract="0.73633109"
                           z3="5.65442"
                           zFract="0.21762333"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72337"
                           xFract="0.47945736"
                           y3="3.85608"
                           yFract="0.4965464"
                           z3="5.45343"
                           zFract="0.20988777"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.02721"
                           xFract="0.51858276"
                           y3="7.72497"
                           yFract="0.99474233"
                           z3="5.43799"
                           zFract="0.20929353"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02273"
                           xFract="0.00292694"
                           y3="3.89477"
                           yFract="0.5015285"
                           z3="5.45832"
                           zFract="0.21007597"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68889"
                           xFract="0.99009632"
                           y3="7.75177"
                           yFract="0.99819336"
                           z3="5.48692"
                           zFract="0.21117671"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96032"
                           xFract="0.25242988"
                           y3="2.32889"
                           yFract="0.29989055"
                           z3="8.14006"
                           zFract="0.31328889"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84645"
                           xFract="0.23776688"
                           y3="5.84289"
                           yFract="0.75238739"
                           z3="8.42009"
                           zFract="0.32406649"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74894"
                           xFract="0.74028947"
                           y3="2.15248"
                           yFract="0.27717428"
                           z3="8.69163"
                           zFract="0.33451733"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80892"
                           xFract="0.74801308"
                           y3="6.39545"
                           yFract="0.8235404"
                           z3="9.57715"
                           zFract="0.3685986"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00577"
                           xFract="0.51582194"
                           y3="4.26994"
                           yFract="0.54983904"
                           z3="8.38835"
                           zFract="0.3228449"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57187"
                           xFract="0.45994875"
                           y3="0.29746"
                           yFract="0.03830385"
                           z3="8.61182"
                           zFract="0.33144566"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56236"
                           xFract="0.97380309"
                           y3="4.01875"
                           yFract="0.51749337"
                           z3="8.28398"
                           zFract="0.31882798"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16584"
                           xFract="0.02135517"
                           y3="0.13379"
                           yFract="0.0172281"
                           z3="8.40273"
                           zFract="0.32339835"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29124"
                           xFract="0.29504237"
                           y3="1.92787"
                           yFract="0.24825131"
                           z3="11.24356"
                           zFract="0.43273421"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82347"
                           xFract="0.23480775"
                           y3="6.25464"
                           yFract="0.80540833"
                           z3="11.0260"
                           zFract="0.42436092"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.77347"
                           xFract="0.48590873"
                           y3="4.0327"
                           yFract="0.51928971"
                           z3="11.1004"
                           zFract="0.42722437"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05007"
                           xFract="0.0064475"
                           y3="3.92129"
                           yFract="0.50494347"
                           z3="11.25097"
                           zFract="0.43301941"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00891"
                           xFract="0.25868681"
                           y3="4.01011"
                           yFract="0.5163808"
                           z3="11.56425"
                           zFract="0.44507671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81477"
                           xFract="0.23368745"
                           y3="4.10141"
                           yFract="0.52813747"
                           z3="6.94084"
                           zFract="0.26713416"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86094"
                           xFract="0.23963275"
                           y3="0.07385"
                           yFract="0.00950964"
                           z3="6.82277"
                           zFract="0.26258996"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89709"
                           xFract="0.75936671"
                           y3="3.90073"
                           yFract="0.50229596"
                           z3="6.74821"
                           zFract="0.25972035"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79781"
                           xFract="0.74658245"
                           y3="0.33763"
                           yFract="0.04347653"
                           z3="7.23599"
                           zFract="0.27849368"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65594"
                           xFract="0.47077442"
                           y3="2.30177"
                           yFract="0.29639831"
                           z3="9.67156"
                           zFract="0.37223219"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72535"
                           xFract="0.47971233"
                           y3="5.89107"
                           yFract="0.75859152"
                           z3="9.79502"
                           zFract="0.37698383"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17516"
                           xFract="0.02255531"
                           y3="2.08836"
                           yFract="0.26891756"
                           z3="9.73648"
                           zFract="0.37473078"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10292"
                           xFract="0.01325298"
                           y3="5.71728"
                           yFract="0.73621262"
                           z3="9.86519"
                           zFract="0.37968448"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84674"
                           xFract="0.23780422"
                           y3="1.80555"
                           yFract="0.23250019"
                           z3="5.2827"
                           zFract="0.20331684"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86804"
                           xFract="0.24054701"
                           y3="5.97461"
                           yFract="0.76934894"
                           z3="5.58934"
                           zFract="0.21511858"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87085"
                           xFract="0.75598779"
                           y3="2.09979"
                           yFract="0.2703894"
                           z3="5.42009"
                           zFract="0.2086046"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.95231"
                           xFract="0.76647738"
                           y3="5.71529"
                           yFract="0.73595637"
                           z3="5.6600"
                           zFract="0.21783809"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7262"
                           xFract="0.47982178"
                           y3="3.85407"
                           yFract="0.49628757"
                           z3="5.45312"
                           zFract="0.20987584"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.02415"
                           xFract="0.51818872"
                           y3="7.72093"
                           yFract="0.9942221"
                           z3="5.42974"
                           zFract="0.20897601"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02798"
                           xFract="0.00360298"
                           y3="3.8902"
                           yFract="0.50094002"
                           z3="5.45667"
                           zFract="0.21001247"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68965"
                           xFract="0.99019418"
                           y3="7.75051"
                           yFract="0.99803111"
                           z3="5.48287"
                           zFract="0.21102084"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96029"
                           xFract="0.25242602"
                           y3="2.32781"
                           yFract="0.29975147"
                           z3="8.13267"
                           zFract="0.31300447"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84208"
                           xFract="0.23720415"
                           y3="5.84441"
                           yFract="0.75258312"
                           z3="8.42711"
                           zFract="0.32433667"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76331"
                           xFract="0.7421399"
                           y3="2.15084"
                           yFract="0.27696309"
                           z3="8.69176"
                           zFract="0.33452233"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80416"
                           xFract="0.74740014"
                           y3="6.38698"
                           yFract="0.82244972"
                           z3="9.57374"
                           zFract="0.36846736"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99686"
                           xFract="0.5146746"
                           y3="4.27376"
                           yFract="0.55033094"
                           z3="8.39313"
                           zFract="0.32302887"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57412"
                           xFract="0.46023848"
                           y3="0.29657"
                           yFract="0.03818924"
                           z3="8.6017"
                           zFract="0.33105617"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56215"
                           xFract="0.97377604"
                           y3="4.02133"
                           yFract="0.51782559"
                           z3="8.2955"
                           zFract="0.31927136"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17598"
                           xFract="0.0226609"
                           y3="0.14023"
                           yFract="0.01805738"
                           z3="8.3957"
                           zFract="0.32312779"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2945"
                           xFract="0.29546215"
                           y3="1.92263"
                           yFract="0.24757655"
                           z3="11.24039"
                           zFract="0.43261221"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82626"
                           xFract="0.23516701"
                           y3="6.25614"
                           yFract="0.80560148"
                           z3="11.02912"
                           zFract="0.424481"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.7771"
                           xFract="0.48637616"
                           y3="4.03605"
                           yFract="0.51972108"
                           z3="11.09397"
                           zFract="0.4269769"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04885"
                           xFract="0.0062904"
                           y3="3.92392"
                           yFract="0.50528213"
                           z3="11.25196"
                           zFract="0.43305751"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00693"
                           xFract="0.25843184"
                           y3="4.0144"
                           yFract="0.51693322"
                           z3="11.56305"
                           zFract="0.44503052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81541"
                           xFract="0.23376986"
                           y3="4.10123"
                           yFract="0.5281143"
                           z3="6.94227"
                           zFract="0.2671892"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85811"
                           xFract="0.23926833"
                           y3="0.07713"
                           yFract="0.00993201"
                           z3="6.82544"
                           zFract="0.26269273"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89785"
                           xFract="0.75946458"
                           y3="3.89871"
                           yFract="0.50203585"
                           z3="6.74995"
                           zFract="0.25978732"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79956"
                           xFract="0.7468078"
                           y3="0.33739"
                           yFract="0.04344562"
                           z3="7.23384"
                           zFract="0.27841094"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65588"
                           xFract="0.47076669"
                           y3="2.30593"
                           yFract="0.29693399"
                           z3="9.67332"
                           zFract="0.37229992"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72558"
                           xFract="0.47974195"
                           y3="5.88883"
                           yFract="0.75830307"
                           z3="9.79547"
                           zFract="0.37700115"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17767"
                           xFract="0.02287852"
                           y3="2.08796"
                           yFract="0.26886605"
                           z3="9.73764"
                           zFract="0.37477543"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10193"
                           xFract="0.0131255"
                           y3="5.71665"
                           yFract="0.7361315"
                           z3="9.86075"
                           zFract="0.3795136"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85063"
                           xFract="0.23830513"
                           y3="1.80803"
                           yFract="0.23281954"
                           z3="5.29094"
                           zFract="0.20363397"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86753"
                           xFract="0.24048134"
                           y3="5.9716"
                           yFract="0.76896134"
                           z3="5.58772"
                           zFract="0.21505623"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86427"
                           xFract="0.75514049"
                           y3="2.1014"
                           yFract="0.27059672"
                           z3="5.4208"
                           zFract="0.20863193"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.94316"
                           xFract="0.76529913"
                           y3="5.71252"
                           yFract="0.73559968"
                           z3="5.66561"
                           zFract="0.21805401"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72914"
                           xFract="0.48020037"
                           y3="3.85233"
                           yFract="0.49606351"
                           z3="5.45325"
                           zFract="0.20988084"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.02072"
                           xFract="0.51774704"
                           y3="7.71706"
                           yFract="0.99372376"
                           z3="5.42209"
                           zFract="0.20868158"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03352"
                           xFract="0.00431636"
                           y3="3.88566"
                           yFract="0.5003554"
                           z3="5.45537"
                           zFract="0.20996244"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69047"
                           xFract="0.99029978"
                           y3="7.74943"
                           yFract="0.99789204"
                           z3="5.47919"
                           zFract="0.2108792"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96007"
                           xFract="0.25239769"
                           y3="2.32648"
                           yFract="0.29958021"
                           z3="8.12564"
                           zFract="0.31273391"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83791"
                           xFract="0.23666718"
                           y3="5.84569"
                           yFract="0.75274795"
                           z3="8.43353"
                           zFract="0.32458376"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77754"
                           xFract="0.74397229"
                           y3="2.14894"
                           yFract="0.27671843"
                           z3="8.69169"
                           zFract="0.33451964"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79959"
                           xFract="0.74681166"
                           y3="6.37889"
                           yFract="0.82140797"
                           z3="9.57038"
                           zFract="0.36833804"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98804"
                           xFract="0.51353885"
                           y3="4.27715"
                           yFract="0.55076747"
                           z3="8.39708"
                           zFract="0.3231809"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57657"
                           xFract="0.46055397"
                           y3="0.2952"
                           yFract="0.03801283"
                           z3="8.59141"
                           zFract="0.33066013"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56231"
                           xFract="0.97379665"
                           y3="4.02417"
                           yFract="0.5181913"
                           z3="8.3068"
                           zFract="0.31970626"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18584"
                           xFract="0.02393057"
                           y3="0.1466"
                           yFract="0.01887764"
                           z3="8.38866"
                           zFract="0.32285683"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29702"
                           xFract="0.29578665"
                           y3="1.91772"
                           yFract="0.24694429"
                           z3="11.23694"
                           zFract="0.43247943"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82924"
                           xFract="0.23555075"
                           y3="6.25725"
                           yFract="0.80574442"
                           z3="11.03247"
                           zFract="0.42460993"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78115"
                           xFract="0.48689768"
                           y3="4.03987"
                           yFract="0.52021299"
                           z3="11.0877"
                           zFract="0.42673558"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04814"
                           xFract="0.00619897"
                           y3="3.92667"
                           yFract="0.50563625"
                           z3="11.25265"
                           zFract="0.43308406"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00477"
                           xFract="0.2581537"
                           y3="4.01859"
                           yFract="0.51747277"
                           z3="11.56185"
                           zFract="0.44498434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81611"
                           xFract="0.23386"
                           y3="4.10107"
                           yFract="0.52809369"
                           z3="6.94363"
                           zFract="0.26724154"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8553"
                           xFract="0.23890649"
                           y3="0.08042"
                           yFract="0.01035566"
                           z3="6.82812"
                           zFract="0.26279587"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89852"
                           xFract="0.75955085"
                           y3="3.89671"
                           yFract="0.50177831"
                           z3="6.75174"
                           zFract="0.25985621"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80129"
                           xFract="0.74703057"
                           y3="0.33705"
                           yFract="0.04340184"
                           z3="7.23166"
                           zFract="0.27832703"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65593"
                           xFract="0.47077313"
                           y3="2.31003"
                           yFract="0.29746195"
                           z3="9.67504"
                           zFract="0.37236612"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72576"
                           xFract="0.47976512"
                           y3="5.88669"
                           yFract="0.75802751"
                           z3="9.79593"
                           zFract="0.37701885"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18013"
                           xFract="0.02319529"
                           y3="2.08757"
                           yFract="0.26881583"
                           z3="9.73884"
                           zFract="0.37482161"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10093"
                           xFract="0.01299673"
                           y3="5.71605"
                           yFract="0.73605424"
                           z3="9.85634"
                           zFract="0.37934387"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85482"
                           xFract="0.23884468"
                           y3="1.81053"
                           yFract="0.23314147"
                           z3="5.30007"
                           zFract="0.20398536"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86723"
                           xFract="0.24044271"
                           y3="5.96821"
                           yFract="0.76852481"
                           z3="5.58598"
                           zFract="0.21498926"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85735"
                           xFract="0.7542494"
                           y3="2.10291"
                           yFract="0.27079116"
                           z3="5.42238"
                           zFract="0.20869274"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.93361"
                           xFract="0.76406938"
                           y3="5.70988"
                           yFract="0.73525973"
                           z3="5.67122"
                           zFract="0.21826992"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73219"
                           xFract="0.48059311"
                           y3="3.85085"
                           yFract="0.49587293"
                           z3="5.45383"
                           zFract="0.20990317"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.01691"
                           xFract="0.51725643"
                           y3="7.71336"
                           yFract="0.99324732"
                           z3="5.41502"
                           zFract="0.20840947"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03931"
                           xFract="0.00506194"
                           y3="3.88117"
                           yFract="0.49977723"
                           z3="5.45443"
                           zFract="0.20992626"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69132"
                           xFract="0.99040923"
                           y3="7.74852"
                           yFract="0.99777486"
                           z3="5.47587"
                           zFract="0.21075143"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9597"
                           xFract="0.25235005"
                           y3="2.32491"
                           yFract="0.29937804"
                           z3="8.11904"
                           zFract="0.31247989"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83393"
                           xFract="0.23615468"
                           y3="5.84672"
                           yFract="0.75288058"
                           z3="8.43934"
                           zFract="0.32480737"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79155"
                           xFract="0.74577635"
                           y3="2.1468"
                           yFract="0.27644286"
                           z3="8.69142"
                           zFract="0.33450925"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79523"
                           xFract="0.74625023"
                           y3="6.37117"
                           yFract="0.82041387"
                           z3="9.56704"
                           zFract="0.36820949"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97934"
                           xFract="0.51241855"
                           y3="4.28006"
                           yFract="0.55114219"
                           z3="8.40016"
                           zFract="0.32329944"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.57923"
                           xFract="0.46089649"
                           y3="0.2934"
                           yFract="0.03778104"
                           z3="8.58094"
                           zFract="0.33025717"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56284"
                           xFract="0.97386489"
                           y3="4.02727"
                           yFract="0.51859049"
                           z3="8.31784"
                           zFract="0.32013116"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19537"
                           xFract="0.02515774"
                           y3="0.15287"
                           yFract="0.01968503"
                           z3="8.38161"
                           zFract="0.3225855"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29881"
                           xFract="0.29601715"
                           y3="1.91313"
                           yFract="0.24635324"
                           z3="11.23323"
                           zFract="0.43233664"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83237"
                           xFract="0.2359538"
                           y3="6.25793"
                           yFract="0.80583198"
                           z3="11.03607"
                           zFract="0.42474849"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.78555"
                           xFract="0.48746427"
                           y3="4.04411"
                           yFract="0.52075897"
                           z3="11.08165"
                           zFract="0.42650274"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04796"
                           xFract="0.0061758"
                           y3="3.92955"
                           yFract="0.50600711"
                           z3="11.25305"
                           zFract="0.43309946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00244"
                           xFract="0.25785367"
                           y3="4.02269"
                           yFract="0.51800072"
                           z3="11.56062"
                           zFract="0.444937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81688"
                           xFract="0.23395915"
                           y3="4.10092"
                           yFract="0.52807438"
                           z3="6.94491"
                           zFract="0.2672908"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85252"
                           xFract="0.23854851"
                           y3="0.08371"
                           yFract="0.01077931"
                           z3="6.83081"
                           zFract="0.2628994"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8991"
                           xFract="0.75962554"
                           y3="3.89473"
                           yFract="0.50152335"
                           z3="6.75357"
                           zFract="0.25992664"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80301"
                           xFract="0.74725205"
                           y3="0.33662"
                           yFract="0.04334647"
                           z3="7.22945"
                           zFract="0.27824198"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65609"
                           xFract="0.47079374"
                           y3="2.31407"
                           yFract="0.29798218"
                           z3="9.67672"
                           zFract="0.37243078"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72587"
                           xFract="0.47977929"
                           y3="5.88465"
                           yFract="0.75776481"
                           z3="9.79642"
                           zFract="0.37703771"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18255"
                           xFract="0.02350691"
                           y3="2.08719"
                           yFract="0.2687669"
                           z3="9.74006"
                           zFract="0.37486857"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09992"
                           xFract="0.01286667"
                           y3="5.71548"
                           yFract="0.73598084"
                           z3="9.85198"
                           zFract="0.37917606"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85926"
                           xFract="0.23941642"
                           y3="1.81305"
                           yFract="0.23346597"
                           z3="5.31005"
                           zFract="0.20436946"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86712"
                           xFract="0.24042855"
                           y3="5.96445"
                           yFract="0.76804064"
                           z3="5.58415"
                           zFract="0.21491883"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85013"
                           xFract="0.75331968"
                           y3="2.10429"
                           yFract="0.27096886"
                           z3="5.42481"
                           zFract="0.20878626"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.92373"
                           xFract="0.76279714"
                           y3="5.70738"
                           yFract="0.7349378"
                           z3="5.67681"
                           zFract="0.21848506"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73534"
                           xFract="0.48099874"
                           y3="3.84964"
                           yFract="0.49571712"
                           z3="5.45486"
                           zFract="0.20994281"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.01277"
                           xFract="0.51672333"
                           y3="7.70985"
                           yFract="0.99279533"
                           z3="5.40852"
                           zFract="0.20815931"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04529"
                           xFract="0.00583198"
                           y3="3.87673"
                           yFract="0.49920549"
                           z3="5.45389"
                           zFract="0.20990548"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69218"
                           xFract="0.99051997"
                           y3="7.74779"
                           yFract="0.99768086"
                           z3="5.47291"
                           zFract="0.2106375"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9592"
                           xFract="0.25228566"
                           y3="2.3231"
                           yFract="0.29914497"
                           z3="8.11288"
                           zFract="0.31224281"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83014"
                           xFract="0.23566664"
                           y3="5.84749"
                           yFract="0.75297973"
                           z3="8.4445"
                           zFract="0.32500597"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80528"
                           xFract="0.74754436"
                           y3="2.14442"
                           yFract="0.27613639"
                           z3="8.69095"
                           zFract="0.33449116"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79116"
                           xFract="0.74572613"
                           y3="6.36385"
                           yFract="0.81947127"
                           z3="9.5637"
                           zFract="0.36808095"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97076"
                           xFract="0.51131371"
                           y3="4.28243"
                           yFract="0.55144737"
                           z3="8.40235"
                           zFract="0.32338373"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58211"
                           xFract="0.46126735"
                           y3="0.2912"
                           yFract="0.03749775"
                           z3="8.57029"
                           zFract="0.32984728"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56374"
                           xFract="0.97398079"
                           y3="4.03062"
                           yFract="0.51902187"
                           z3="8.32856"
                           zFract="0.32054375"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20453"
                           xFract="0.02633727"
                           y3="0.15902"
                           yFract="0.02047696"
                           z3="8.37458"
                           zFract="0.32231493"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29992"
                           xFract="0.29616009"
                           y3="1.90888"
                           yFract="0.24580597"
                           z3="11.22926"
                           zFract="0.43218385"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83566"
                           xFract="0.23637745"
                           y3="6.25818"
                           yFract="0.80586417"
                           z3="11.03989"
                           zFract="0.42489551"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79028"
                           xFract="0.48807335"
                           y3="4.0487"
                           yFract="0.52135002"
                           z3="11.07586"
                           zFract="0.4262799"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04829"
                           xFract="0.00621829"
                           y3="3.93254"
                           yFract="0.50639213"
                           z3="11.25317"
                           zFract="0.43310408"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99994"
                           xFract="0.25753174"
                           y3="4.0267"
                           yFract="0.51851709"
                           z3="11.55939"
                           zFract="0.44488966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81771"
                           xFract="0.23406603"
                           y3="4.10079"
                           yFract="0.52805764"
                           z3="6.94612"
                           zFract="0.26733737"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84977"
                           xFract="0.23819439"
                           y3="0.0870"
                           yFract="0.01120297"
                           z3="6.83352"
                           zFract="0.2630037"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89958"
                           xFract="0.75968735"
                           y3="3.89275"
                           yFract="0.50126838"
                           z3="6.75545"
                           zFract="0.259999"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80472"
                           xFract="0.74747225"
                           y3="0.33608"
                           yFract="0.04327693"
                           z3="7.22721"
                           zFract="0.27815577"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65636"
                           xFract="0.4708285"
                           y3="2.31805"
                           yFract="0.29849468"
                           z3="9.67835"
                           zFract="0.37249351"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72592"
                           xFract="0.47978573"
                           y3="5.88273"
                           yFract="0.75751758"
                           z3="9.79692"
                           zFract="0.37705695"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18492"
                           xFract="0.0238121"
                           y3="2.08682"
                           yFract="0.26871926"
                           z3="9.74131"
                           zFract="0.37491668"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0989"
                           xFract="0.01273533"
                           y3="5.71495"
                           yFract="0.73591259"
                           z3="9.84767"
                           zFract="0.37901018"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86392"
                           xFract="0.24001648"
                           y3="1.81559"
                           yFract="0.23379304"
                           z3="5.3208"
                           zFract="0.2047832"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86719"
                           xFract="0.24043756"
                           y3="5.96033"
                           yFract="0.76751011"
                           z3="5.58223"
                           zFract="0.21484493"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84264"
                           xFract="0.7523552"
                           y3="2.10554"
                           yFract="0.27112983"
                           z3="5.42805"
                           zFract="0.20891096"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.91354"
                           xFract="0.76148497"
                           y3="5.70501"
                           yFract="0.73463262"
                           z3="5.68239"
                           zFract="0.21869982"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73858"
                           xFract="0.48141595"
                           y3="3.84871"
                           yFract="0.49559736"
                           z3="5.45632"
                           zFract="0.209999"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.00831"
                           xFract="0.51614901"
                           y3="7.70654"
                           yFract="0.99236911"
                           z3="5.4026"
                           zFract="0.20793146"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05141"
                           xFract="0.00662005"
                           y3="3.87237"
                           yFract="0.49864405"
                           z3="5.45374"
                           zFract="0.2098997"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69303"
                           xFract="0.99062943"
                           y3="7.74725"
                           yFract="0.99761132"
                           z3="5.47028"
                           zFract="0.21053628"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95859"
                           xFract="0.25220711"
                           y3="2.32105"
                           yFract="0.29888099"
                           z3="8.10721"
                           zFract="0.31202459"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82653"
                           xFract="0.23520178"
                           y3="5.84801"
                           yFract="0.75304669"
                           z3="8.44902"
                           zFract="0.32517993"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81867"
                           xFract="0.74926859"
                           y3="2.14181"
                           yFract="0.2758003"
                           z3="8.69029"
                           zFract="0.33446576"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78744"
                           xFract="0.74524711"
                           y3="6.35695"
                           yFract="0.81858276"
                           z3="9.56035"
                           zFract="0.36795201"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9623"
                           xFract="0.51022432"
                           y3="4.28419"
                           yFract="0.55167401"
                           z3="8.40361"
                           zFract="0.32343222"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58521"
                           xFract="0.46166654"
                           y3="0.28865"
                           yFract="0.03716938"
                           z3="8.55947"
                           zFract="0.32943085"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56499"
                           xFract="0.97414175"
                           y3="4.0342"
                           yFract="0.51948286"
                           z3="8.33893"
                           zFract="0.32094286"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21326"
                           xFract="0.02746143"
                           y3="0.16507"
                           yFract="0.02125602"
                           z3="8.36758"
                           zFract="0.32204552"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.30035"
                           xFract="0.29621546"
                           y3="1.90498"
                           yFract="0.24530377"
                           z3="11.22503"
                           zFract="0.43202104"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83906"
                           xFract="0.23681527"
                           y3="6.25798"
                           yFract="0.80583842"
                           z3="11.04395"
                           zFract="0.42505177"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.79529"
                           xFract="0.48871848"
                           y3="4.0536"
                           yFract="0.52198099"
                           z3="11.07036"
                           zFract="0.42606821"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04915"
                           xFract="0.00632903"
                           y3="3.93564"
                           yFract="0.50679132"
                           z3="11.25301"
                           zFract="0.43309792"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99728"
                           xFract="0.25718921"
                           y3="4.03064"
                           yFract="0.51902444"
                           z3="11.55813"
                           zFract="0.44484116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81861"
                           xFract="0.23418193"
                           y3="4.10068"
                           yFract="0.52804347"
                           z3="6.94725"
                           zFract="0.26738086"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84705"
                           xFract="0.23784414"
                           y3="0.09031"
                           yFract="0.01162919"
                           z3="6.83624"
                           zFract="0.26310839"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89996"
                           xFract="0.75973628"
                           y3="3.89078"
                           yFract="0.50101471"
                           z3="6.75738"
                           zFract="0.26007328"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8064"
                           xFract="0.74768858"
                           y3="0.33543"
                           yFract="0.04319323"
                           z3="7.22493"
                           zFract="0.27806801"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65674"
                           xFract="0.47087744"
                           y3="2.32196"
                           yFract="0.29899817"
                           z3="9.67994"
                           zFract="0.37255471"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7259"
                           xFract="0.47978315"
                           y3="5.88093"
                           yFract="0.75728579"
                           z3="9.79744"
                           zFract="0.37707697"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18727"
                           xFract="0.02411471"
                           y3="2.08647"
                           yFract="0.26867419"
                           z3="9.74259"
                           zFract="0.37496594"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09787"
                           xFract="0.01260269"
                           y3="5.71446"
                           yFract="0.73584949"
                           z3="9.8434"
                           zFract="0.37884584"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86875"
                           xFract="0.24063844"
                           y3="1.81817"
                           yFract="0.23412527"
                           z3="5.33226"
                           zFract="0.20522427"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86742"
                           xFract="0.24046718"
                           y3="5.95586"
                           yFract="0.76693451"
                           z3="5.58022"
                           zFract="0.21476758"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.83495"
                           xFract="0.75136496"
                           y3="2.10663"
                           yFract="0.27127018"
                           z3="5.43209"
                           zFract="0.20906645"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.9031"
                           xFract="0.76014062"
                           y3="5.70276"
                           yFract="0.73434289"
                           z3="5.68795"
                           zFract="0.21891381"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74191"
                           xFract="0.48184476"
                           y3="3.84805"
                           yFract="0.49551237"
                           z3="5.45821"
                           zFract="0.21007174"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.00356"
                           xFract="0.51553736"
                           y3="7.70343"
                           yFract="0.99196863"
                           z3="5.39726"
                           zFract="0.20772594"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05761"
                           xFract="0.00741842"
                           y3="3.86809"
                           yFract="0.49809292"
                           z3="5.45398"
                           zFract="0.20990894"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69385"
                           xFract="0.99073502"
                           y3="7.74688"
                           yFract="0.99756368"
                           z3="5.46795"
                           zFract="0.21044661"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95788"
                           xFract="0.25211569"
                           y3="2.31875"
                           yFract="0.29858482"
                           z3="8.10204"
                           zFract="0.31182561"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82313"
                           xFract="0.23476397"
                           y3="5.84826"
                           yFract="0.75307888"
                           z3="8.45286"
                           zFract="0.32532772"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83167"
                           xFract="0.75094259"
                           y3="2.13898"
                           yFract="0.27543589"
                           z3="8.68942"
                           zFract="0.33443227"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78412"
                           xFract="0.74481959"
                           y3="6.35047"
                           yFract="0.81774833"
                           z3="9.55698"
                           zFract="0.36782231"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95397"
                           xFract="0.50915166"
                           y3="4.28531"
                           yFract="0.55181823"
                           z3="8.40391"
                           zFract="0.32344377"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.58857"
                           xFract="0.4620992"
                           y3="0.28579"
                           yFract="0.0368011"
                           z3="8.54848"
                           zFract="0.32900787"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5666"
                           xFract="0.97434907"
                           y3="4.03798"
                           yFract="0.51996961"
                           z3="8.34893"
                           zFract="0.32132773"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22153"
                           xFract="0.02852636"
                           y3="0.17099"
                           yFract="0.02201834"
                           z3="8.36065"
                           zFract="0.32177881"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.30014"
                           xFract="0.29618842"
                           y3="1.90144"
                           yFract="0.24484792"
                           z3="11.22055"
                           zFract="0.43184862"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84256"
                           xFract="0.23726596"
                           y3="6.25729"
                           yFract="0.80574957"
                           z3="11.04823"
                           zFract="0.42521649"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80053"
                           xFract="0.48939324"
                           y3="4.05875"
                           yFract="0.52264416"
                           z3="11.06521"
                           zFract="0.42587001"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05052"
                           xFract="0.00650545"
                           y3="3.93885"
                           yFract="0.50720467"
                           z3="11.25257"
                           zFract="0.43308098"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99449"
                           xFract="0.25682995"
                           y3="4.03452"
                           yFract="0.51952407"
                           z3="11.55685"
                           zFract="0.4447919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.81958"
                           xFract="0.23430683"
                           y3="4.10058"
                           yFract="0.5280306"
                           z3="6.9483"
                           zFract="0.26742127"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84437"
                           xFract="0.23749903"
                           y3="0.09362"
                           yFract="0.01205542"
                           z3="6.83898"
                           zFract="0.26321384"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90026"
                           xFract="0.75977491"
                           y3="3.88882"
                           yFract="0.50076232"
                           z3="6.75937"
                           zFract="0.26014987"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80807"
                           xFract="0.74790363"
                           y3="0.33469"
                           yFract="0.04309794"
                           z3="7.22261"
                           zFract="0.27797872"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65723"
                           xFract="0.47094053"
                           y3="2.32582"
                           yFract="0.29949522"
                           z3="9.68148"
                           zFract="0.37261398"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72581"
                           xFract="0.47977156"
                           y3="5.87924"
                           yFract="0.75706817"
                           z3="9.79799"
                           zFract="0.37709813"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18958"
                           xFract="0.02441217"
                           y3="2.08613"
                           yFract="0.26863041"
                           z3="9.74391"
                           zFract="0.37501674"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09683"
                           xFract="0.01246877"
                           y3="5.71401"
                           yFract="0.73579155"
                           z3="9.83918"
                           zFract="0.37868343"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87372"
                           xFract="0.24127843"
                           y3="1.82079"
                           yFract="0.23446264"
                           z3="5.34435"
                           zFract="0.20568958"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86778"
                           xFract="0.24051353"
                           y3="5.95105"
                           yFract="0.76631513"
                           z3="5.57815"
                           zFract="0.21468791"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82709"
                           xFract="0.75035283"
                           y3="2.10756"
                           yFract="0.27138994"
                           z3="5.43692"
                           zFract="0.20925235"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.89245"
                           xFract="0.75876922"
                           y3="5.70064"
                           yFract="0.7340699"
                           z3="5.69347"
                           zFract="0.21912626"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74534"
                           xFract="0.48228644"
                           y3="3.84769"
                           yFract="0.49546602"
                           z3="5.46053"
                           zFract="0.21016103"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.99854"
                           xFract="0.51489093"
                           y3="7.70054"
                           yFract="0.99159649"
                           z3="5.39249"
                           zFract="0.20754236"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06385"
                           xFract="0.00822195"
                           y3="3.86391"
                           yFract="0.49755466"
                           z3="5.45461"
                           zFract="0.20993319"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69462"
                           xFract="0.99083417"
                           y3="7.74669"
                           yFract="0.99753921"
                           z3="5.46593"
                           zFract="0.21036886"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95707"
                           xFract="0.25201138"
                           y3="2.31622"
                           yFract="0.29825903"
                           z3="8.09743"
                           zFract="0.31164818"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81995"
                           xFract="0.23435448"
                           y3="5.84827"
                           yFract="0.75308017"
                           z3="8.45604"
                           zFract="0.32545011"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84425"
                           xFract="0.75256252"
                           y3="2.13594"
                           yFract="0.27504443"
                           z3="8.68836"
                           zFract="0.33439148"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78122"
                           xFract="0.74444616"
                           y3="6.34442"
                           yFract="0.81696928"
                           z3="9.55357"
                           zFract="0.36769107"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94576"
                           xFract="0.50809447"
                           y3="4.28572"
                           yFract="0.55187102"
                           z3="8.40325"
                           zFract="0.32341836"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.59219"
                           xFract="0.46256535"
                           y3="0.28264"
                           yFract="0.03639548"
                           z3="8.53733"
                           zFract="0.32857874"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.56853"
                           xFract="0.97459759"
                           y3="4.04192"
                           yFract="0.52047696"
                           z3="8.35851"
                           zFract="0.32169644"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22933"
                           xFract="0.02953076"
                           y3="0.17678"
                           yFract="0.02276391"
                           z3="8.35382"
                           zFract="0.32151594"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2993"
                           xFract="0.29608025"
                           y3="1.89825"
                           yFract="0.24443715"
                           z3="11.21581"
                           zFract="0.43166619"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84613"
                           xFract="0.23772567"
                           y3="6.2561"
                           yFract="0.80559633"
                           z3="11.05273"
                           zFract="0.42538968"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.80598"
                           xFract="0.49009503"
                           y3="4.06412"
                           yFract="0.52333565"
                           z3="11.06043"
                           zFract="0.42568604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05241"
                           xFract="0.00674882"
                           y3="3.94215"
                           yFract="0.50762961"
                           z3="11.25185"
                           zFract="0.43305327"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99155"
                           xFract="0.25645136"
                           y3="4.03834"
                           yFract="0.52001597"
                           z3="11.55554"
                           zFract="0.44474148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82062"
                           xFract="0.23444075"
                           y3="4.1005"
                           yFract="0.52802029"
                           z3="6.94929"
                           zFract="0.26745938"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84174"
                           xFract="0.23716037"
                           y3="0.09694"
                           yFract="0.01248294"
                           z3="6.84173"
                           zFract="0.26331968"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90047"
                           xFract="0.75980195"
                           y3="3.88686"
                           yFract="0.50050993"
                           z3="6.76141"
                           zFract="0.26022838"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80973"
                           xFract="0.74811739"
                           y3="0.33384"
                           yFract="0.04298849"
                           z3="7.22025"
                           zFract="0.27788789"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65783"
                           xFract="0.4710178"
                           y3="2.32962"
                           yFract="0.29998455"
                           z3="9.68296"
                           zFract="0.37267094"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72564"
                           xFract="0.47974967"
                           y3="5.87769"
                           yFract="0.75686858"
                           z3="9.79855"
                           zFract="0.37711969"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19186"
                           xFract="0.02470576"
                           y3="2.08579"
                           yFract="0.26858662"
                           z3="9.74526"
                           zFract="0.3750687"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09579"
                           xFract="0.01233485"
                           y3="5.71359"
                           yFract="0.73573746"
                           z3="9.83501"
                           zFract="0.37852293"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87883"
                           xFract="0.24193644"
                           y3="1.82347"
                           yFract="0.23480775"
                           z3="5.35703"
                           zFract="0.2061776"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86826"
                           xFract="0.24057534"
                           y3="5.94591"
                           yFract="0.76565325"
                           z3="5.57601"
                           zFract="0.21460554"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81911"
                           xFract="0.74932525"
                           y3="2.10829"
                           yFract="0.27148394"
                           z3="5.4425"
                           zFract="0.2094671"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88164"
                           xFract="0.75737722"
                           y3="5.69866"
                           yFract="0.73381493"
                           z3="5.69893"
                           zFract="0.2193364"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74884"
                           xFract="0.48273713"
                           y3="3.84761"
                           yFract="0.49545572"
                           z3="5.46326"
                           zFract="0.2102661"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.99327"
                           xFract="0.51421232"
                           y3="7.69787"
                           yFract="0.99125267"
                           z3="5.38827"
                           zFract="0.20737994"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07006"
                           xFract="0.00902161"
                           y3="3.85984"
                           yFract="0.49703057"
                           z3="5.45562"
                           zFract="0.20997206"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69532"
                           xFract="0.99092431"
                           y3="7.74668"
                           yFract="0.99753792"
                           z3="5.46419"
                           zFract="0.21030189"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95619"
                           xFract="0.25189807"
                           y3="2.31346"
                           yFract="0.29790363"
                           z3="8.09344"
                           zFract="0.31149462"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81697"
                           xFract="0.23397074"
                           y3="5.84803"
                           yFract="0.75304927"
                           z3="8.45855"
                           zFract="0.32554671"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85637"
                           xFract="0.75412321"
                           y3="2.13269"
                           yFract="0.27462592"
                           z3="8.68711"
                           zFract="0.33434337"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77878"
                           xFract="0.74413196"
                           y3="6.33882"
                           yFract="0.81624817"
                           z3="9.5501"
                           zFract="0.36755752"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9377"
                           xFract="0.50705658"
                           y3="4.28539"
                           yFract="0.55182853"
                           z3="8.40161"
                           zFract="0.32335525"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.5961"
                           xFract="0.46306884"
                           y3="0.27925"
                           yFract="0.03595895"
                           z3="8.52601"
                           zFract="0.32814306"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57079"
                           xFract="0.97488861"
                           y3="4.04603"
                           yFract="0.52100621"
                           z3="8.36765"
                           zFract="0.32204822"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23657"
                           xFract="0.03046306"
                           y3="0.18241"
                           yFract="0.02348889"
                           z3="8.34711"
                           zFract="0.32125769"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29786"
                           xFract="0.29589482"
                           y3="1.89542"
                           yFract="0.24407273"
                           z3="11.21079"
                           zFract="0.43147299"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84976"
                           xFract="0.2381931"
                           y3="6.25439"
                           yFract="0.80537614"
                           z3="11.05747"
                           zFract="0.42557211"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81156"
                           xFract="0.49081357"
                           y3="4.06965"
                           yFract="0.52404775"
                           z3="11.05608"
                           zFract="0.42551862"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05481"
                           xFract="0.00705787"
                           y3="3.94554"
                           yFract="0.50806614"
                           z3="11.25088"
                           zFract="0.43301594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9885"
                           xFract="0.25605862"
                           y3="4.04213"
                           yFract="0.520504"
                           z3="11.5542"
                           zFract="0.44468991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82174"
                           xFract="0.23458498"
                           y3="4.10043"
                           yFract="0.52801128"
                           z3="6.9502"
                           zFract="0.2674944"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83916"
                           xFract="0.23682814"
                           y3="0.10027"
                           yFract="0.01291174"
                           z3="6.84449"
                           zFract="0.26342591"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90058"
                           xFract="0.75981612"
                           y3="3.88491"
                           yFract="0.50025883"
                           z3="6.76352"
                           zFract="0.26030959"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81136"
                           xFract="0.74832728"
                           y3="0.33288"
                           yFract="0.04286487"
                           z3="7.21784"
                           zFract="0.27779514"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65854"
                           xFract="0.47110922"
                           y3="2.33336"
                           yFract="0.30046615"
                           z3="9.68439"
                           zFract="0.37272598"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72539"
                           xFract="0.47971748"
                           y3="5.87626"
                           yFract="0.75668444"
                           z3="9.79913"
                           zFract="0.37714201"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19412"
                           xFract="0.02499678"
                           y3="2.08547"
                           yFract="0.26854542"
                           z3="9.74666"
                           zFract="0.37512258"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09474"
                           xFract="0.01219964"
                           y3="5.71322"
                           yFract="0.73568982"
                           z3="9.83088"
                           zFract="0.37836398"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88404"
                           xFract="0.24260733"
                           y3="1.82623"
                           yFract="0.23516315"
                           z3="5.3702"
                           zFract="0.20668447"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86882"
                           xFract="0.24064745"
                           y3="5.94047"
                           yFract="0.76495274"
                           z3="5.57384"
                           zFract="0.21452203"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81104"
                           xFract="0.74828607"
                           y3="2.1088"
                           yFract="0.27154961"
                           z3="5.4488"
                           zFract="0.20970957"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8707"
                           xFract="0.75596848"
                           y3="5.69681"
                           yFract="0.73357671"
                           z3="5.70433"
                           zFract="0.21954423"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7524"
                           xFract="0.48319555"
                           y3="3.84781"
                           yFract="0.49548147"
                           z3="5.4664"
                           zFract="0.21038695"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.98777"
                           xFract="0.51350408"
                           y3="7.69542"
                           yFract="0.99093719"
                           z3="5.38458"
                           zFract="0.20723792"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0762"
                           xFract="0.00981225"
                           y3="3.8559"
                           yFract="0.49652322"
                           z3="5.45699"
                           zFract="0.21002479"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69594"
                           xFract="0.99100415"
                           y3="7.74683"
                           yFract="0.99755724"
                           z3="5.4627"
                           zFract="0.21024455"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95523"
                           xFract="0.25177445"
                           y3="2.31045"
                           yFract="0.29751603"
                           z3="8.0901"
                           zFract="0.31136607"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8142"
                           xFract="0.23361405"
                           y3="5.84758"
                           yFract="0.75299132"
                           z3="8.46038"
                           zFract="0.32561714"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86796"
                           xFract="0.75561565"
                           y3="2.12923"
                           yFract="0.27418038"
                           z3="8.68566"
                           zFract="0.33428756"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77683"
                           xFract="0.74388086"
                           y3="6.33367"
                           yFract="0.815585"
                           z3="9.54656"
                           zFract="0.36742127"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92981"
                           xFract="0.50604059"
                           y3="4.2843"
                           yFract="0.55168817"
                           z3="8.39899"
                           zFract="0.32325441"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60028"
                           xFract="0.4636071"
                           y3="0.27563"
                           yFract="0.0354928"
                           z3="8.51455"
                           zFract="0.327702"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57333"
                           xFract="0.97521569"
                           y3="4.05028"
                           yFract="0.52155348"
                           z3="8.3763"
                           zFract="0.32238113"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24321"
                           xFract="0.03131809"
                           y3="0.1879"
                           yFract="0.02419583"
                           z3="8.34055"
                           zFract="0.32100521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29584"
                           xFract="0.29563471"
                           y3="1.89295"
                           yFract="0.24375467"
                           z3="11.20548"
                           zFract="0.43126862"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85343"
                           xFract="0.23866569"
                           y3="6.25216"
                           yFract="0.80508898"
                           z3="11.06241"
                           zFract="0.42576224"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.81725"
                           xFract="0.49154627"
                           y3="4.07529"
                           yFract="0.52477401"
                           z3="11.05218"
                           zFract="0.42536852"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05772"
                           xFract="0.00743259"
                           y3="3.9490"
                           yFract="0.50851168"
                           z3="11.24966"
                           zFract="0.43296899"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98534"
                           xFract="0.2556517"
                           y3="4.0459"
                           yFract="0.52098947"
                           z3="11.55282"
                           zFract="0.4446368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82295"
                           xFract="0.23474079"
                           y3="4.10038"
                           yFract="0.52800484"
                           z3="6.95104"
                           zFract="0.26752673"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83662"
                           xFract="0.23650107"
                           y3="0.10362"
                           yFract="0.01334312"
                           z3="6.84726"
                           zFract="0.26353252"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90061"
                           xFract="0.75981998"
                           y3="3.88296"
                           yFract="0.50000773"
                           z3="6.76569"
                           zFract="0.26039311"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81298"
                           xFract="0.74853589"
                           y3="0.33182"
                           yFract="0.04272837"
                           z3="7.21539"
                           zFract="0.27770085"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.65936"
                           xFract="0.47121481"
                           y3="2.33704"
                           yFract="0.30094002"
                           z3="9.68577"
                           zFract="0.37277909"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72506"
                           xFract="0.47967499"
                           y3="5.87498"
                           yFract="0.75651961"
                           z3="9.79973"
                           zFract="0.3771651"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19637"
                           xFract="0.02528651"
                           y3="2.08516"
                           yFract="0.2685055"
                           z3="9.74809"
                           zFract="0.37517762"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09369"
                           xFract="0.01206444"
                           y3="5.7129"
                           yFract="0.73564861"
                           z3="9.82679"
                           zFract="0.37820657"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88934"
                           xFract="0.24328981"
                           y3="1.82909"
                           yFract="0.23553143"
                           z3="5.38381"
                           zFract="0.20720829"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86946"
                           xFract="0.24072987"
                           y3="5.93474"
                           yFract="0.76421489"
                           z3="5.57162"
                           zFract="0.21443658"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.80292"
                           xFract="0.74724046"
                           y3="2.10908"
                           yFract="0.27158567"
                           z3="5.4558"
                           zFract="0.20997899"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85967"
                           xFract="0.75454815"
                           y3="5.69514"
                           yFract="0.73336166"
                           z3="5.70967"
                           zFract="0.21974976"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75602"
                           xFract="0.4836617"
                           y3="3.84829"
                           yFract="0.49554328"
                           z3="5.46993"
                           zFract="0.21052281"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.98203"
                           xFract="0.51276494"
                           y3="7.69321"
                           yFract="0.99065261"
                           z3="5.38141"
                           zFract="0.20711592"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0822"
                           xFract="0.01058487"
                           y3="3.85211"
                           yFract="0.49603518"
                           z3="5.45871"
                           zFract="0.21009098"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69646"
                           xFract="0.99107111"
                           y3="7.74716"
                           yFract="0.99759973"
                           z3="5.46145"
                           zFract="0.21019644"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95424"
                           xFract="0.25164696"
                           y3="2.30722"
                           yFract="0.29710011"
                           z3="8.08747"
                           zFract="0.31126485"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81165"
                           xFract="0.23328569"
                           y3="5.84691"
                           yFract="0.75290505"
                           z3="8.46156"
                           zFract="0.32566256"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8790"
                           xFract="0.75703727"
                           y3="2.12558"
                           yFract="0.27371037"
                           z3="8.6840"
                           zFract="0.33422367"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77539"
                           xFract="0.74369543"
                           y3="6.32899"
                           yFract="0.81498236"
                           z3="9.54292"
                           zFract="0.36728118"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92209"
                           xFract="0.50504649"
                           y3="4.28242"
                           yFract="0.55144608"
                           z3="8.3954"
                           zFract="0.32311624"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60476"
                           xFract="0.46418399"
                           y3="0.27182"
                           yFract="0.03500219"
                           z3="8.50294"
                           zFract="0.32725516"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57617"
                           xFract="0.9755814"
                           y3="4.05465"
                           yFract="0.5221162"
                           z3="8.38443"
                           zFract="0.32269403"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24922"
                           xFract="0.03209199"
                           y3="0.19323"
                           yFract="0.02488218"
                           z3="8.33418"
                           zFract="0.32076005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29326"
                           xFract="0.29530248"
                           y3="1.89084"
                           yFract="0.24348296"
                           z3="11.19989"
                           zFract="0.43105347"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85713"
                           xFract="0.23914214"
                           y3="6.24937"
                           yFract="0.80472971"
                           z3="11.06757"
                           zFract="0.42596084"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82302"
                           xFract="0.49228927"
                           y3="4.08101"
                           yFract="0.52551057"
                           z3="11.04878"
                           zFract="0.42523766"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06111"
                           xFract="0.00786912"
                           y3="3.95251"
                           yFract="0.50896366"
                           z3="11.24819"
                           zFract="0.43291241"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98207"
                           xFract="0.25523063"
                           y3="4.04964"
                           yFract="0.52147107"
                           z3="11.55141"
                           zFract="0.44458253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82424"
                           xFract="0.2349069"
                           y3="4.10034"
                           yFract="0.52799969"
                           z3="6.95181"
                           zFract="0.26755636"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83415"
                           xFract="0.23618301"
                           y3="0.10698"
                           yFract="0.01377579"
                           z3="6.85005"
                           zFract="0.2636399"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90054"
                           xFract="0.75981097"
                           y3="3.88102"
                           yFract="0.49975791"
                           z3="6.76793"
                           zFract="0.26047932"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81457"
                           xFract="0.74874063"
                           y3="0.33065"
                           yFract="0.04257771"
                           z3="7.21289"
                           zFract="0.27760463"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66029"
                           xFract="0.47133457"
                           y3="2.34068"
                           yFract="0.30140874"
                           z3="9.68709"
                           zFract="0.37282989"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72464"
                           xFract="0.4796209"
                           y3="5.87383"
                           yFract="0.75637153"
                           z3="9.80035"
                           zFract="0.37718896"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1986"
                           xFract="0.02557367"
                           y3="2.08486"
                           yFract="0.26846687"
                           z3="9.74956"
                           zFract="0.3752342"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09263"
                           xFract="0.01192794"
                           y3="5.71262"
                           yFract="0.73561256"
                           z3="9.82275"
                           zFract="0.37805108"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89468"
                           xFract="0.24397744"
                           y3="1.83204"
                           yFract="0.2359113"
                           z3="5.3978"
                           zFract="0.20774672"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87014"
                           xFract="0.24081743"
                           y3="5.92874"
                           yFract="0.76344227"
                           z3="5.56938"
                           zFract="0.21435037"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79479"
                           xFract="0.74619357"
                           y3="2.1091"
                           yFract="0.27158825"
                           z3="5.46344"
                           zFract="0.21027303"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84861"
                           xFract="0.75312395"
                           y3="5.69363"
                           yFract="0.73316722"
                           z3="5.71493"
                           zFract="0.2199522"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75967"
                           xFract="0.48413171"
                           y3="3.84905"
                           yFract="0.49564114"
                           z3="5.47384"
                           zFract="0.2106733"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.97607"
                           xFract="0.51199748"
                           y3="7.69125"
                           yFract="0.99040022"
                           z3="5.37875"
                           zFract="0.20701354"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08802"
                           xFract="0.01133431"
                           y3="3.84847"
                           yFract="0.49556646"
                           z3="5.46074"
                           zFract="0.21016911"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69685"
                           xFract="0.99112133"
                           y3="7.74764"
                           yFract="0.99766154"
                           z3="5.46041"
                           zFract="0.21015641"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95321"
                           xFract="0.25151433"
                           y3="2.30375"
                           yFract="0.29665327"
                           z3="8.08559"
                           zFract="0.31119249"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80932"
                           xFract="0.23298566"
                           y3="5.84605"
                           yFract="0.7527943"
                           z3="8.46208"
                           zFract="0.32568257"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.88944"
                           xFract="0.75838162"
                           y3="2.12175"
                           yFract="0.27321718"
                           z3="8.68217"
                           zFract="0.33415324"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77447"
                           xFract="0.74357697"
                           y3="6.32477"
                           yFract="0.81443895"
                           z3="9.53915"
                           zFract="0.36713608"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91455"
                           xFract="0.50407556"
                           y3="4.27974"
                           yFract="0.55110098"
                           z3="8.39086"
                           zFract="0.32294151"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.60956"
                           xFract="0.46480208"
                           y3="0.26784"
                           yFract="0.03448969"
                           z3="8.49124"
                           zFract="0.32680486"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57928"
                           xFract="0.97598187"
                           y3="4.05913"
                           yFract="0.52269309"
                           z3="8.3920"
                           zFract="0.32298538"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25457"
                           xFract="0.03278091"
                           y3="0.1984"
                           yFract="0.02554792"
                           z3="8.32805"
                           zFract="0.32052412"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.29013"
                           xFract="0.29489943"
                           y3="1.88912"
                           yFract="0.24326148"
                           z3="11.19402"
                           zFract="0.43082755"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86085"
                           xFract="0.23962116"
                           y3="6.24601"
                           yFract="0.80429705"
                           z3="11.07295"
                           zFract="0.4261679"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82885"
                           xFract="0.49304"
                           y3="4.08675"
                           yFract="0.52624971"
                           z3="11.04588"
                           zFract="0.42512605"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06496"
                           xFract="0.00836488"
                           y3="3.95608"
                           yFract="0.50942337"
                           z3="11.24649"
                           zFract="0.43284698"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9787"
                           xFract="0.25479667"
                           y3="4.05338"
                           yFract="0.52195266"
                           z3="11.54996"
                           zFract="0.44452672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82562"
                           xFract="0.2350846"
                           y3="4.10032"
                           yFract="0.52799712"
                           z3="6.9525"
                           zFract="0.26758292"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83174"
                           xFract="0.23587267"
                           y3="0.11034"
                           yFract="0.01420845"
                           z3="6.85285"
                           zFract="0.26374766"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90038"
                           xFract="0.75979036"
                           y3="3.87907"
                           yFract="0.49950681"
                           z3="6.77025"
                           zFract="0.26056861"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81615"
                           xFract="0.74894409"
                           y3="0.32936"
                           yFract="0.0424116"
                           z3="7.21033"
                           zFract="0.2775061"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66133"
                           xFract="0.47146849"
                           y3="2.34426"
                           yFract="0.30186974"
                           z3="9.68835"
                           zFract="0.37287839"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72415"
                           xFract="0.4795578"
                           y3="5.87282"
                           yFract="0.75624147"
                           z3="9.80097"
                           zFract="0.37721283"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20082"
                           xFract="0.02585954"
                           y3="2.08457"
                           yFract="0.26842952"
                           z3="9.75107"
                           zFract="0.37529231"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09157"
                           xFract="0.01179144"
                           y3="5.7124"
                           yFract="0.73558423"
                           z3="9.81875"
                           zFract="0.37789713"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90003"
                           xFract="0.24466636"
                           y3="1.83512"
                           yFract="0.23630791"
                           z3="5.4121"
                           zFract="0.20829709"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87085"
                           xFract="0.24090886"
                           y3="5.9225"
                           yFract="0.76263875"
                           z3="5.56709"
                           zFract="0.21426224"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78669"
                           xFract="0.74515053"
                           y3="2.10884"
                           yFract="0.27155477"
                           z3="5.4717"
                           zFract="0.21059093"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83757"
                           xFract="0.75170234"
                           y3="5.69229"
                           yFract="0.73299467"
                           z3="5.72009"
                           zFract="0.22015079"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76336"
                           xFract="0.48460687"
                           y3="3.85008"
                           yFract="0.49577378"
                           z3="5.4781"
                           zFract="0.21083725"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.96991"
                           xFract="0.51120425"
                           y3="7.68955"
                           yFract="0.99018131"
                           z3="5.37657"
                           zFract="0.20692964"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09361"
                           xFract="0.01205413"
                           y3="3.84499"
                           yFract="0.49511834"
                           z3="5.4631"
                           zFract="0.21025994"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69711"
                           xFract="0.99115481"
                           y3="7.74828"
                           yFract="0.99774395"
                           z3="5.45957"
                           zFract="0.21012408"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95217"
                           xFract="0.25138041"
                           y3="2.30006"
                           yFract="0.29617811"
                           z3="8.08451"
                           zFract="0.31115092"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80722"
                           xFract="0.23271524"
                           y3="5.84502"
                           yFract="0.75266167"
                           z3="8.46198"
                           zFract="0.32567872"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.89925"
                           xFract="0.75964485"
                           y3="2.11774"
                           yFract="0.27270082"
                           z3="8.68019"
                           zFract="0.33407704"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77408"
                           xFract="0.74352675"
                           y3="6.32102"
                           yFract="0.81395606"
                           z3="9.53525"
                           zFract="0.36698598"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90721"
                           xFract="0.50313039"
                           y3="4.27626"
                           yFract="0.55065286"
                           z3="8.38539"
                           zFract="0.32273098"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61469"
                           xFract="0.46546267"
                           y3="0.2637"
                           yFract="0.03395658"
                           z3="8.47948"
                           zFract="0.32635225"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58264"
                           xFract="0.97641454"
                           y3="4.06368"
                           yFract="0.52327899"
                           z3="8.39896"
                           zFract="0.32325325"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2592"
                           xFract="0.03337712"
                           y3="0.20339"
                           yFract="0.02619048"
                           z3="8.32219"
                           zFract="0.32029858"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28647"
                           xFract="0.29442813"
                           y3="1.88777"
                           yFract="0.24308764"
                           z3="11.18785"
                           zFract="0.43059009"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86459"
                           xFract="0.24010276"
                           y3="6.24207"
                           yFract="0.80378969"
                           z3="11.07852"
                           zFract="0.42638227"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83471"
                           xFract="0.49379459"
                           y3="4.09247"
                           yFract="0.52698627"
                           z3="11.04355"
                           zFract="0.42503637"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06925"
                           xFract="0.0089173"
                           y3="3.95969"
                           yFract="0.50988823"
                           z3="11.24455"
                           zFract="0.43277232"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97526"
                           xFract="0.2543537"
                           y3="4.05713"
                           yFract="0.52243555"
                           z3="11.54846"
                           zFract="0.44446899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8271"
                           xFract="0.23527518"
                           y3="4.10031"
                           yFract="0.52799583"
                           z3="6.95312"
                           zFract="0.26760678"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82941"
                           xFract="0.23557264"
                           y3="0.11373"
                           yFract="0.01464498"
                           z3="6.85566"
                           zFract="0.26385581"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.90013"
                           xFract="0.75975817"
                           y3="3.87713"
                           yFract="0.499257"
                           z3="6.77265"
                           zFract="0.26066098"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8177"
                           xFract="0.74914368"
                           y3="0.32795"
                           yFract="0.04223003"
                           z3="7.20771"
                           zFract="0.27740526"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66248"
                           xFract="0.47161658"
                           y3="2.34779"
                           yFract="0.30232429"
                           z3="9.68955"
                           zFract="0.37292457"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72356"
                           xFract="0.47948183"
                           y3="5.87196"
                           yFract="0.75613073"
                           z3="9.8016"
                           zFract="0.37723707"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20304"
                           xFract="0.02614541"
                           y3="2.08429"
                           yFract="0.26839347"
                           z3="9.75263"
                           zFract="0.37535235"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09051"
                           xFract="0.01165495"
                           y3="5.71224"
                           yFract="0.73556363"
                           z3="9.81479"
                           zFract="0.37774472"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90538"
                           xFract="0.24535528"
                           y3="1.83832"
                           yFract="0.23671998"
                           z3="5.42666"
                           zFract="0.20885747"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87157"
                           xFract="0.24100157"
                           y3="5.91602"
                           yFract="0.76180432"
                           z3="5.56475"
                           zFract="0.21417218"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77867"
                           xFract="0.7441178"
                           y3="2.10828"
                           yFract="0.27148265"
                           z3="5.48052"
                           zFract="0.21093039"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82656"
                           xFract="0.75028458"
                           y3="5.69113"
                           yFract="0.7328453"
                           z3="5.72515"
                           zFract="0.22034554"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76708"
                           xFract="0.48508589"
                           y3="3.85137"
                           yFract="0.49593989"
                           z3="5.48269"
                           zFract="0.21101391"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.96355"
                           xFract="0.51038528"
                           y3="7.68813"
                           yFract="0.98999845"
                           z3="5.37488"
                           zFract="0.20686459"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09892"
                           xFract="0.0127379"
                           y3="3.84167"
                           yFract="0.49469082"
                           z3="5.46576"
                           zFract="0.21036232"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69722"
                           xFract="0.99116897"
                           y3="7.74907"
                           yFract="0.99784568"
                           z3="5.4589"
                           zFract="0.2100983"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95112"
                           xFract="0.2512452"
                           y3="2.29616"
                           yFract="0.29567591"
                           z3="8.08429"
                           zFract="0.31114246"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80536"
                           xFract="0.23247573"
                           y3="5.84384"
                           yFract="0.75250972"
                           z3="8.46127"
                           zFract="0.3256514"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.9084"
                           xFract="0.7608231"
                           y3="2.11359"
                           yFract="0.27216642"
                           z3="8.67806"
                           zFract="0.33399506"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77422"
                           xFract="0.74354477"
                           y3="6.31776"
                           yFract="0.81353627"
                           z3="9.53123"
                           zFract="0.36683126"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90006"
                           xFract="0.50220969"
                           y3="4.27199"
                           yFract="0.55010302"
                           z3="8.37904"
                           zFract="0.32248659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62016"
                           xFract="0.46616704"
                           y3="0.25941"
                           yFract="0.03340416"
                           z3="8.46765"
                           zFract="0.32589695"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58623"
                           xFract="0.97687682"
                           y3="4.06824"
                           yFract="0.52386618"
                           z3="8.40526"
                           zFract="0.32349572"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26306"
                           xFract="0.03387417"
                           y3="0.20818"
                           yFract="0.02680728"
                           z3="8.31665"
                           zFract="0.32008536"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28231"
                           xFract="0.29389245"
                           y3="1.88681"
                           yFract="0.24296402"
                           z3="11.18137"
                           zFract="0.43034069"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86833"
                           xFract="0.24058436"
                           y3="6.23754"
                           yFract="0.80320637"
                           z3="11.08428"
                           zFract="0.42660396"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84057"
                           xFract="0.49454918"
                           y3="4.09812"
                           yFract="0.52771382"
                           z3="11.04179"
                           zFract="0.42496863"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07396"
                           xFract="0.00952381"
                           y3="3.96335"
                           yFract="0.51035953"
                           z3="11.24239"
                           zFract="0.43268918"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97174"
                           xFract="0.25390044"
                           y3="4.06089"
                           yFract="0.52291972"
                           z3="11.54691"
                           zFract="0.44440934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s10s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.82868"
                           xFract="0.23547864"
                           y3="4.1003"
                           yFract="0.52799454"
                           z3="6.95367"
                           zFract="0.26762795"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82715"
                           xFract="0.23528162"
                           y3="0.11712"
                           yFract="0.01508151"
                           z3="6.85848"
                           zFract="0.26396435"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89977"
                           xFract="0.75971181"
                           y3="3.87518"
                           yFract="0.4990059"
                           z3="6.77513"
                           zFract="0.26075643"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81923"
                           xFract="0.7493407"
                           y3="0.32642"
                           yFract="0.04203302"
                           z3="7.20503"
                           zFract="0.27730212"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66375"
                           xFract="0.47178011"
                           y3="2.35127"
                           yFract="0.30277241"
                           z3="9.69068"
                           zFract="0.37296806"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72289"
                           xFract="0.47939555"
                           y3="5.87124"
                           yFract="0.75603801"
                           z3="9.80223"
                           zFract="0.37726132"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20525"
                           xFract="0.02642999"
                           y3="2.08401"
                           yFract="0.26835741"
                           z3="9.75423"
                           zFract="0.37541393"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08944"
                           xFract="0.01151717"
                           y3="5.71213"
                           yFract="0.73554946"
                           z3="9.81088"
                           zFract="0.37759424"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9107"
                           xFract="0.24604033"
                           y3="1.84169"
                           yFract="0.23715393"
                           z3="5.44144"
                           zFract="0.20942631"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87228"
                           xFract="0.241093"
                           y3="5.90935"
                           yFract="0.76094543"
                           z3="5.56236"
                           zFract="0.21408019"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77075"
                           xFract="0.74309794"
                           y3="2.10739"
                           yFract="0.27136805"
                           z3="5.4899"
                           zFract="0.2112914"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81562"
                           xFract="0.74887584"
                           y3="5.69015"
                           yFract="0.7327191"
                           z3="5.7301"
                           zFract="0.22053605"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77081"
                           xFract="0.4855662"
                           y3="3.85293"
                           yFract="0.49614077"
                           z3="5.4876"
                           zFract="0.21120288"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9570"
                           xFract="0.50954184"
                           y3="7.68699"
                           yFract="0.98985166"
                           z3="5.37365"
                           zFract="0.20681725"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10392"
                           xFract="0.01338175"
                           y3="3.83851"
                           yFract="0.49428391"
                           z3="5.4687"
                           zFract="0.21047547"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69717"
                           xFract="0.99116253"
                           y3="7.75002"
                           yFract="0.99796801"
                           z3="5.45838"
                           zFract="0.21007828"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95008"
                           xFract="0.25111128"
                           y3="2.29206"
                           yFract="0.29514796"
                           z3="8.08496"
                           zFract="0.31116824"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80378"
                           xFract="0.23227227"
                           y3="5.84253"
                           yFract="0.75234103"
                           z3="8.45999"
                           zFract="0.32560213"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91687"
                           xFract="0.76191378"
                           y3="2.10933"
                           yFract="0.27161786"
                           z3="8.6758"
                           zFract="0.33390808"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77487"
                           xFract="0.74362847"
                           y3="6.31498"
                           yFract="0.81317829"
                           z3="9.52707"
                           zFract="0.36667116"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89314"
                           xFract="0.5013186"
                           y3="4.26694"
                           yFract="0.54945273"
                           z3="8.37184"
                           zFract="0.32220948"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62598"
                           xFract="0.46691648"
                           y3="0.25499"
                           yFract="0.03283499"
                           z3="8.4558"
                           zFract="0.32544087"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59003"
                           xFract="0.97736614"
                           y3="4.07279"
                           yFract="0.52445208"
                           z3="8.41086"
                           zFract="0.32371125"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26612"
                           xFract="0.0342682"
                           y3="0.21276"
                           yFract="0.02739705"
                           z3="8.31147"
                           zFract="0.319886"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27766"
                           xFract="0.29329367"
                           y3="1.88623"
                           yFract="0.24288934"
                           z3="11.17458"
                           zFract="0.43007936"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87208"
                           xFract="0.24106724"
                           y3="6.23242"
                           yFract="0.80254707"
                           z3="11.09023"
                           zFract="0.42683296"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84641"
                           xFract="0.49530119"
                           y3="4.10368"
                           yFract="0.52842978"
                           z3="11.04062"
                           zFract="0.4249236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07906"
                           xFract="0.01018054"
                           y3="3.96705"
                           yFract="0.51083597"
                           z3="11.24001"
                           zFract="0.43259758"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96816"
                           xFract="0.25343944"
                           y3="4.06468"
                           yFract="0.52340776"
                           z3="11.54532"
                           zFract="0.44434814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83036"
                           xFract="0.23569497"
                           y3="4.10029"
                           yFract="0.52799325"
                           z3="6.95415"
                           zFract="0.26764642"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82497"
                           xFract="0.2350009"
                           y3="0.12052"
                           yFract="0.01551933"
                           z3="6.8613"
                           zFract="0.26407288"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89932"
                           xFract="0.75965387"
                           y3="3.87324"
                           yFract="0.49875608"
                           z3="6.77769"
                           zFract="0.26085496"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82073"
                           xFract="0.74953385"
                           y3="0.32477"
                           yFract="0.04182055"
                           z3="7.20228"
                           zFract="0.27719628"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66513"
                           xFract="0.47195782"
                           y3="2.35471"
                           yFract="0.30321538"
                           z3="9.69175"
                           zFract="0.37300924"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72213"
                           xFract="0.47929769"
                           y3="5.87068"
                           yFract="0.7559659"
                           z3="9.80285"
                           zFract="0.37728518"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20747"
                           xFract="0.02671586"
                           y3="2.08375"
                           yFract="0.26832393"
                           z3="9.75588"
                           zFract="0.37547743"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08837"
                           xFract="0.01137938"
                           y3="5.71209"
                           yFract="0.73554431"
                           z3="9.8070"
                           zFract="0.37744491"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91597"
                           xFract="0.24671895"
                           y3="1.84525"
                           yFract="0.23761235"
                           z3="5.45634"
                           zFract="0.20999977"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87297"
                           xFract="0.24118185"
                           y3="5.9025"
                           yFract="0.76006335"
                           z3="5.55991"
                           zFract="0.2139859"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76295"
                           xFract="0.74209354"
                           y3="2.10617"
                           yFract="0.27121095"
                           z3="5.49978"
                           zFract="0.21167166"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80476"
                           xFract="0.7474774"
                           y3="5.68934"
                           yFract="0.7326148"
                           z3="5.73493"
                           zFract="0.22072194"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77457"
                           xFract="0.48605037"
                           y3="3.85474"
                           yFract="0.49637384"
                           z3="5.49279"
                           zFract="0.21140263"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95024"
                           xFract="0.50867135"
                           y3="7.68615"
                           yFract="0.98974349"
                           z3="5.37286"
                           zFract="0.20678685"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10855"
                           xFract="0.01397795"
                           y3="3.83552"
                           yFract="0.49389889"
                           z3="5.47189"
                           zFract="0.21059825"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69695"
                           xFract="0.9911342"
                           y3="7.75112"
                           yFract="0.99810966"
                           z3="5.45798"
                           zFract="0.21006289"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94904"
                           xFract="0.25097736"
                           y3="2.2878"
                           yFract="0.2945994"
                           z3="8.08655"
                           zFract="0.31122944"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80249"
                           xFract="0.23210616"
                           y3="5.84111"
                           yFract="0.75215818"
                           z3="8.45816"
                           zFract="0.3255317"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92463"
                           xFract="0.76291303"
                           y3="2.10497"
                           yFract="0.27105643"
                           z3="8.67341"
                           zFract="0.33381609"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77603"
                           xFract="0.74377785"
                           y3="6.31266"
                           yFract="0.81287955"
                           z3="9.52277"
                           zFract="0.36650566"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88647"
                           xFract="0.50045971"
                           y3="4.26111"
                           yFract="0.548702"
                           z3="8.36388"
                           zFract="0.32190312"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63215"
                           xFract="0.46771099"
                           y3="0.25045"
                           yFract="0.03225038"
                           z3="8.44394"
                           zFract="0.32498441"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59403"
                           xFract="0.97788122"
                           y3="4.0773"
                           yFract="0.52503284"
                           z3="8.41572"
                           zFract="0.3238983"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26832"
                           xFract="0.0345515"
                           y3="0.21714"
                           yFract="0.02796106"
                           z3="8.30672"
                           zFract="0.31970319"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27252"
                           xFract="0.2926318"
                           y3="1.88604"
                           yFract="0.24286487"
                           z3="11.16749"
                           zFract="0.42980649"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87583"
                           xFract="0.24155013"
                           y3="6.22669"
                           yFract="0.80180921"
                           z3="11.09634"
                           zFract="0.42706811"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85219"
                           xFract="0.49604548"
                           y3="4.10911"
                           yFract="0.529129"
                           z3="11.04004"
                           zFract="0.42490128"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08453"
                           xFract="0.01088491"
                           y3="3.97078"
                           yFract="0.51131628"
                           z3="11.23745"
                           zFract="0.43249906"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96453"
                           xFract="0.25297201"
                           y3="4.06851"
                           yFract="0.52390095"
                           z3="11.54367"
                           zFract="0.44428464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83215"
                           xFract="0.23592547"
                           y3="4.10029"
                           yFract="0.52799325"
                           z3="6.95455"
                           zFract="0.26766182"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82289"
                           xFract="0.23473306"
                           y3="0.12394"
                           yFract="0.01595972"
                           z3="6.86414"
                           zFract="0.26418218"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89877"
                           xFract="0.75958304"
                           y3="3.8713"
                           yFract="0.49850627"
                           z3="6.78035"
                           zFract="0.26095733"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82221"
                           xFract="0.74972443"
                           y3="0.32299"
                           yFract="0.04159134"
                           z3="7.19947"
                           zFract="0.27708813"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66663"
                           xFract="0.47215097"
                           y3="2.3581"
                           yFract="0.30365191"
                           z3="9.69274"
                           zFract="0.37304735"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72128"
                           xFract="0.47918824"
                           y3="5.87027"
                           yFract="0.75591311"
                           z3="9.80345"
                           zFract="0.37730828"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20969"
                           xFract="0.02700173"
                           y3="2.0835"
                           yFract="0.26829174"
                           z3="9.75757"
                           zFract="0.37554248"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0873"
                           xFract="0.0112416"
                           y3="5.71211"
                           yFract="0.73554689"
                           z3="9.80316"
                           zFract="0.37729711"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92118"
                           xFract="0.24738984"
                           y3="1.84901"
                           yFract="0.23809653"
                           z3="5.4713"
                           zFract="0.21057554"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87362"
                           xFract="0.24126555"
                           y3="5.89552"
                           yFract="0.75916454"
                           z3="5.55739"
                           zFract="0.21388891"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7553"
                           xFract="0.74110845"
                           y3="2.10461"
                           yFract="0.27101007"
                           z3="5.51013"
                           zFract="0.21207"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79403"
                           xFract="0.7460957"
                           y3="5.68871"
                           yFract="0.73253367"
                           z3="5.73965"
                           zFract="0.2209036"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77835"
                           xFract="0.48653712"
                           y3="3.85679"
                           yFract="0.49663782"
                           z3="5.49823"
                           zFract="0.211612"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9433"
                           xFract="0.50777769"
                           y3="7.68559"
                           yFract="0.98967138"
                           z3="5.37248"
                           zFract="0.20677222"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11277"
                           xFract="0.01452136"
                           y3="3.8327"
                           yFract="0.49353576"
                           z3="5.47531"
                           zFract="0.21072987"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69657"
                           xFract="0.99108527"
                           y3="7.75237"
                           yFract="0.99827062"
                           z3="5.45768"
                           zFract="0.21005134"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94801"
                           xFract="0.25084473"
                           y3="2.28337"
                           yFract="0.29402895"
                           z3="8.0891"
                           zFract="0.31132758"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8015"
                           xFract="0.23197868"
                           y3="5.8396"
                           yFract="0.75196374"
                           z3="8.45581"
                           zFract="0.32544126"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93163"
                           xFract="0.76381442"
                           y3="2.10055"
                           yFract="0.27048726"
                           z3="8.67091"
                           zFract="0.33371987"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77768"
                           xFract="0.74399032"
                           y3="6.31081"
                           yFract="0.81264132"
                           z3="9.51832"
                           zFract="0.36633439"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88004"
                           xFract="0.49963172"
                           y3="4.25453"
                           yFract="0.5478547"
                           z3="8.35523"
                           zFract="0.3215702"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63866"
                           xFract="0.46854928"
                           y3="0.24581"
                           yFract="0.03165289"
                           z3="8.4321"
                           zFract="0.32452872"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5982"
                           xFract="0.97841819"
                           y3="4.08171"
                           yFract="0.52560071"
                           z3="8.4198"
                           zFract="0.32405533"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26965"
                           xFract="0.03472276"
                           y3="0.22128"
                           yFract="0.02849417"
                           z3="8.30241"
                           zFract="0.31953731"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26693"
                           xFract="0.29191197"
                           y3="1.88624"
                           yFract="0.24289062"
                           z3="11.16007"
                           zFract="0.42952091"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87957"
                           xFract="0.24203173"
                           y3="6.22036"
                           yFract="0.8009941"
                           z3="11.1026"
                           zFract="0.42730905"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8579"
                           xFract="0.49678076"
                           y3="4.11435"
                           yFract="0.52980375"
                           z3="11.04008"
                           zFract="0.42490282"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09033"
                           xFract="0.01163177"
                           y3="3.97455"
                           yFract="0.51180175"
                           z3="11.23471"
                           zFract="0.4323936"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96087"
                           xFract="0.25250071"
                           y3="4.07237"
                           yFract="0.524398"
                           z3="11.54197"
                           zFract="0.44421921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83406"
                           xFract="0.23617142"
                           y3="4.10028"
                           yFract="0.52799196"
                           z3="6.95488"
                           zFract="0.26767452"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8209"
                           xFract="0.23447681"
                           y3="0.12736"
                           yFract="0.01640011"
                           z3="6.86698"
                           zFract="0.26429149"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89812"
                           xFract="0.75949934"
                           y3="3.86936"
                           yFract="0.49825646"
                           z3="6.7831"
                           zFract="0.26106317"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82366"
                           xFract="0.74991115"
                           y3="0.32107"
                           yFract="0.0413441"
                           z3="7.19659"
                           zFract="0.27697728"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66824"
                           xFract="0.47235829"
                           y3="2.36143"
                           yFract="0.30408071"
                           z3="9.69365"
                           zFract="0.37308237"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72034"
                           xFract="0.47906719"
                           y3="5.8700"
                           yFract="0.75587834"
                           z3="9.80404"
                           zFract="0.37733098"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2119"
                           xFract="0.02728631"
                           y3="2.08326"
                           yFract="0.26826084"
                           z3="9.75931"
                           zFract="0.37560945"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08624"
                           xFract="0.0111051"
                           y3="5.71222"
                           yFract="0.73556105"
                           z3="9.79936"
                           zFract="0.37715086"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92629"
                           xFract="0.24804785"
                           y3="1.8530"
                           yFract="0.23861032"
                           z3="5.48624"
                           zFract="0.21115054"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8742"
                           xFract="0.24134024"
                           y3="5.88842"
                           yFract="0.75825028"
                           z3="5.55479"
                           zFract="0.21378884"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74786"
                           xFract="0.7401504"
                           y3="2.10268"
                           yFract="0.27076154"
                           z3="5.5209"
                           zFract="0.21248451"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78345"
                           xFract="0.74473332"
                           y3="5.68828"
                           yFract="0.7324783"
                           z3="5.74424"
                           zFract="0.22108026"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78215"
                           xFract="0.48702645"
                           y3="3.85906"
                           yFract="0.49693013"
                           z3="5.50389"
                           zFract="0.21182984"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93619"
                           xFract="0.50686214"
                           y3="7.68533"
                           yFract="0.9896379"
                           z3="5.37248"
                           zFract="0.20677222"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11654"
                           xFract="0.01500682"
                           y3="3.83006"
                           yFract="0.49319581"
                           z3="5.47893"
                           zFract="0.2108692"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6960"
                           xFract="0.99101187"
                           y3="7.75378"
                           yFract="0.99845219"
                           z3="5.45746"
                           zFract="0.21004287"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94699"
                           xFract="0.25071338"
                           y3="2.27883"
                           yFract="0.29344433"
                           z3="8.09267"
                           zFract="0.31146498"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80083"
                           xFract="0.2318924"
                           y3="5.83805"
                           yFract="0.75176415"
                           z3="8.45297"
                           zFract="0.32533195"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93786"
                           xFract="0.76461665"
                           y3="2.09609"
                           yFract="0.26991295"
                           z3="8.66832"
                           zFract="0.33362019"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77978"
                           xFract="0.74426073"
                           y3="6.3094"
                           yFract="0.81245976"
                           z3="9.51373"
                           zFract="0.36615774"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87389"
                           xFract="0.49883978"
                           y3="4.24724"
                           yFract="0.54691596"
                           z3="8.34597"
                           zFract="0.32121381"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64553"
                           xFract="0.46943393"
                           y3="0.24107"
                           yFract="0.03104252"
                           z3="8.42032"
                           zFract="0.32407534"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60254"
                           xFract="0.97897705"
                           y3="4.08599"
                           yFract="0.52615185"
                           z3="8.42308"
                           zFract="0.32418157"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27005"
                           xFract="0.03477427"
                           y3="0.2252"
                           yFract="0.02899894"
                           z3="8.29861"
                           zFract="0.31939105"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26089"
                           xFract="0.2911342"
                           y3="1.88683"
                           yFract="0.2429666"
                           z3="11.15235"
                           zFract="0.42922379"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88329"
                           xFract="0.24251075"
                           y3="6.21344"
                           yFract="0.80010302"
                           z3="11.10899"
                           zFract="0.42755498"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86355"
                           xFract="0.49750831"
                           y3="4.11935"
                           yFract="0.5304476"
                           z3="11.04073"
                           zFract="0.42492784"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09641"
                           xFract="0.01241469"
                           y3="3.97834"
                           yFract="0.51228978"
                           z3="11.23182"
                           zFract="0.43228237"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95719"
                           xFract="0.25202684"
                           y3="4.07629"
                           yFract="0.52490278"
                           z3="11.54022"
                           zFract="0.44415186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOOO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83609"
                           xFract="0.23643282"
                           y3="4.10027"
                           yFract="0.52799068"
                           z3="6.95512"
                           zFract="0.26768376"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81902"
                           xFract="0.23423472"
                           y3="0.13078"
                           yFract="0.01684051"
                           z3="6.86983"
                           zFract="0.26440118"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89736"
                           xFract="0.75940148"
                           y3="3.86742"
                           yFract="0.49800664"
                           z3="6.78594"
                           zFract="0.26117248"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82508"
                           xFract="0.750094"
                           y3="0.31902"
                           yFract="0.04108012"
                           z3="7.19364"
                           zFract="0.27686375"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.66997"
                           xFract="0.47258106"
                           y3="2.36472"
                           yFract="0.30450437"
                           z3="9.69449"
                           zFract="0.3731147"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71932"
                           xFract="0.47893585"
                           y3="5.8699"
                           yFract="0.75586546"
                           z3="9.8046"
                           zFract="0.37735254"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21413"
                           xFract="0.02757346"
                           y3="2.08302"
                           yFract="0.26822993"
                           z3="9.76108"
                           zFract="0.37567757"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08517"
                           xFract="0.01096732"
                           y3="5.7124"
                           yFract="0.73558423"
                           z3="9.7956"
                           zFract="0.37700615"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9313"
                           xFract="0.24869299"
                           y3="1.85726"
                           yFract="0.23915888"
                           z3="5.50107"
                           zFract="0.21172131"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8747"
                           xFract="0.24140462"
                           y3="5.88122"
                           yFract="0.75732313"
                           z3="5.5521"
                           zFract="0.21368531"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74069"
                           xFract="0.73922712"
                           y3="2.10037"
                           yFract="0.27046409"
                           z3="5.53203"
                           zFract="0.21291287"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77309"
                           xFract="0.74339926"
                           y3="5.68803"
                           yFract="0.73244611"
                           z3="5.74865"
                           zFract="0.22124999"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78597"
                           xFract="0.48751835"
                           y3="3.86155"
                           yFract="0.49725077"
                           z3="5.50972"
                           zFract="0.21205422"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92894"
                           xFract="0.50592856"
                           y3="7.68538"
                           yFract="0.98964434"
                           z3="5.37286"
                           zFract="0.20678685"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1198"
                           xFract="0.01542661"
                           y3="3.82759"
                           yFract="0.49287775"
                           z3="5.48271"
                           zFract="0.21101468"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69525"
                           xFract="0.9909153"
                           y3="7.75533"
                           yFract="0.99865178"
                           z3="5.4573"
                           zFract="0.21003672"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9460"
                           xFract="0.2505859"
                           y3="2.27417"
                           yFract="0.29284427"
                           z3="8.0973"
                           zFract="0.31164318"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8005"
                           xFract="0.23184991"
                           y3="5.83648"
                           yFract="0.75156198"
                           z3="8.44968"
                           zFract="0.32520533"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.94329"
                           xFract="0.76531587"
                           y3="2.09163"
                           yFract="0.26933864"
                           z3="8.66564"
                           zFract="0.33351705"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78226"
                           xFract="0.74458008"
                           y3="6.30843"
                           yFract="0.81233485"
                           z3="9.50899"
                           zFract="0.36597531"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86801"
                           xFract="0.49808262"
                           y3="4.23926"
                           yFract="0.54588838"
                           z3="8.33617"
                           zFract="0.32083664"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65272"
                           xFract="0.47035978"
                           y3="0.23622"
                           yFract="0.03041799"
                           z3="8.40865"
                           zFract="0.3236262"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60702"
                           xFract="0.97955394"
                           y3="4.09011"
                           yFract="0.52668238"
                           z3="8.42555"
                           zFract="0.32427663"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26951"
                           xFract="0.03470473"
                           y3="0.22887"
                           yFract="0.02947153"
                           z3="8.29534"
                           zFract="0.3192652"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.25445"
                           xFract="0.29030493"
                           y3="1.8878"
                           yFract="0.2430915"
                           z3="11.14432"
                           zFract="0.42891474"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88699"
                           xFract="0.2429872"
                           y3="6.20592"
                           yFract="0.79913467"
                           z3="11.1155"
                           zFract="0.42780553"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8691"
                           xFract="0.49822298"
                           y3="4.12411"
                           yFract="0.53106055"
                           z3="11.0420"
                           zFract="0.42497672"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10274"
                           xFract="0.0132298"
                           y3="3.98214"
                           yFract="0.51277911"
                           z3="11.22881"
                           zFract="0.43216653"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9535"
                           xFract="0.25155168"
                           y3="4.08026"
                           yFract="0.52541399"
                           z3="11.53842"
                           zFract="0.44408258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.83823"
                           xFract="0.23670839"
                           y3="4.10024"
                           yFract="0.52798681"
                           z3="6.9553"
                           zFract="0.26769069"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81726"
                           xFract="0.23400809"
                           y3="0.1342"
                           yFract="0.0172809"
                           z3="6.87268"
                           zFract="0.26451086"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8965"
                           xFract="0.75929074"
                           y3="3.86549"
                           yFract="0.49775812"
                           z3="6.78888"
                           zFract="0.26128563"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82646"
                           xFract="0.7502717"
                           y3="0.31683"
                           yFract="0.04079811"
                           z3="7.19062"
                           zFract="0.27674752"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67181"
                           xFract="0.472818"
                           y3="2.36796"
                           yFract="0.30492158"
                           z3="9.69524"
                           zFract="0.37314357"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71821"
                           xFract="0.47879291"
                           y3="5.86994"
                           yFract="0.75587061"
                           z3="9.80512"
                           zFract="0.37737255"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21635"
                           xFract="0.02785933"
                           y3="2.0828"
                           yFract="0.2682016"
                           z3="9.7629"
                           zFract="0.37574762"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08412"
                           xFract="0.01083211"
                           y3="5.71266"
                           yFract="0.73561771"
                           z3="9.79189"
                           zFract="0.37686336"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93616"
                           xFract="0.24931881"
                           y3="1.86178"
                           yFract="0.23974092"
                           z3="5.51574"
                           zFract="0.21228591"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8751"
                           xFract="0.24145613"
                           y3="5.87394"
                           yFract="0.75638569"
                           z3="5.5493"
                           zFract="0.21357755"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73382"
                           xFract="0.73834248"
                           y3="2.09769"
                           yFract="0.27011898"
                           z3="5.54347"
                           zFract="0.21335317"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76301"
                           xFract="0.74210126"
                           y3="5.68798"
                           yFract="0.73243967"
                           z3="5.75288"
                           zFract="0.22141279"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78981"
                           xFract="0.48801283"
                           y3="3.86422"
                           yFract="0.49759458"
                           z3="5.51567"
                           zFract="0.21228322"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92153"
                           xFract="0.50497437"
                           y3="7.68575"
                           yFract="0.98969198"
                           z3="5.37358"
                           zFract="0.20681456"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1225"
                           xFract="0.01577429"
                           y3="3.82529"
                           yFract="0.49258158"
                           z3="5.48663"
                           zFract="0.21116555"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69432"
                           xFract="0.99079554"
                           y3="7.75702"
                           yFract="0.9988694"
                           z3="5.45718"
                           zFract="0.2100321"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94503"
                           xFract="0.250461"
                           y3="2.26944"
                           yFract="0.29223519"
                           z3="8.10303"
                           zFract="0.31186371"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80051"
                           xFract="0.23185119"
                           y3="5.83492"
                           yFract="0.7513611"
                           z3="8.44599"
                           zFract="0.32506331"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.94792"
                           xFract="0.76591208"
                           y3="2.08718"
                           yFract="0.26876561"
                           z3="8.66289"
                           zFract="0.33341121"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78508"
                           xFract="0.74494321"
                           y3="6.30789"
                           yFract="0.81226532"
                           z3="9.50412"
                           zFract="0.36578787"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86244"
                           xFract="0.49736537"
                           y3="4.23064"
                           yFract="0.54477839"
                           z3="8.3259"
                           zFract="0.32044137"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66024"
                           xFract="0.47132813"
                           y3="0.23128"
                           yFract="0.02978186"
                           z3="8.39714"
                           zFract="0.32318321"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6116"
                           xFract="0.98014371"
                           y3="4.09399"
                           yFract="0.527182"
                           z3="8.42718"
                           zFract="0.32433937"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26798"
                           xFract="0.03450771"
                           y3="0.23224"
                           yFract="0.02990548"
                           z3="8.29267"
                           zFract="0.31916244"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24763"
                           xFract="0.28942672"
                           y3="1.88916"
                           yFract="0.24326663"
                           z3="11.13601"
                           zFract="0.42859491"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89066"
                           xFract="0.24345979"
                           y3="6.19781"
                           yFract="0.79809034"
                           z3="11.1221"
                           zFract="0.42805955"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87455"
                           xFract="0.49892477"
                           y3="4.12858"
                           yFract="0.53163615"
                           z3="11.04389"
                           zFract="0.42504946"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10925"
                           xFract="0.01406809"
                           y3="3.98595"
                           yFract="0.51326972"
                           z3="11.22567"
                           zFract="0.43204568"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94984"
                           xFract="0.25108038"
                           y3="4.08429"
                           yFract="0.52593294"
                           z3="11.53656"
                           zFract="0.44401099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84049"
                           xFract="0.23699941"
                           y3="4.10019"
                           yFract="0.52798038"
                           z3="6.95539"
                           zFract="0.26769415"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81561"
                           xFract="0.23379562"
                           y3="0.13762"
                           yFract="0.01772129"
                           z3="6.87552"
                           zFract="0.26462017"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89552"
                           xFract="0.75916454"
                           y3="3.86356"
                           yFract="0.49750959"
                           z3="6.79192"
                           zFract="0.26140263"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82781"
                           xFract="0.75044554"
                           y3="0.3145"
                           yFract="0.04049808"
                           z3="7.18754"
                           zFract="0.27662897"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67378"
                           xFract="0.47307167"
                           y3="2.37113"
                           yFract="0.30532978"
                           z3="9.6959"
                           zFract="0.37316897"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71702"
                           xFract="0.47863968"
                           y3="5.87014"
                           yFract="0.75589637"
                           z3="9.80561"
                           zFract="0.37739141"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21858"
                           xFract="0.02814649"
                           y3="2.08258"
                           yFract="0.26817327"
                           z3="9.76475"
                           zFract="0.37581882"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08307"
                           xFract="0.0106969"
                           y3="5.71301"
                           yFract="0.73566278"
                           z3="9.78821"
                           zFract="0.37672173"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94088"
                           xFract="0.2499266"
                           y3="1.86659"
                           yFract="0.2403603"
                           z3="5.53016"
                           zFract="0.2128409"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87539"
                           xFract="0.24149347"
                           y3="5.86665"
                           yFract="0.75544696"
                           z3="5.54638"
                           zFract="0.21346517"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72728"
                           xFract="0.73750032"
                           y3="2.09464"
                           yFract="0.26972624"
                           z3="5.55513"
                           zFract="0.21380193"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75325"
                           xFract="0.74084447"
                           y3="5.68813"
                           yFract="0.73245899"
                           z3="5.7569"
                           zFract="0.22156751"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79366"
                           xFract="0.48850859"
                           y3="3.86705"
                           yFract="0.497959"
                           z3="5.5217"
                           zFract="0.2125153"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91396"
                           xFract="0.50399959"
                           y3="7.68643"
                           yFract="0.98977955"
                           z3="5.3746"
                           zFract="0.20685382"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12458"
                           xFract="0.01604213"
                           y3="3.82316"
                           yFract="0.4923073"
                           z3="5.49065"
                           zFract="0.21132027"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69321"
                           xFract="0.99065261"
                           y3="7.75886"
                           yFract="0.99910634"
                           z3="5.45707"
                           zFract="0.21002786"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94411"
                           xFract="0.25034253"
                           y3="2.26465"
                           yFract="0.29161838"
                           z3="8.10987"
                           zFract="0.31212696"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80087"
                           xFract="0.23189755"
                           y3="5.8334"
                           yFract="0.75116537"
                           z3="8.44193"
                           zFract="0.32490705"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95171"
                           xFract="0.76640011"
                           y3="2.08278"
                           yFract="0.26819903"
                           z3="8.66011"
                           zFract="0.33330421"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78819"
                           xFract="0.74534369"
                           y3="6.30776"
                           yFract="0.81224858"
                           z3="9.49913"
                           zFract="0.36559582"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8572"
                           xFract="0.49669062"
                           y3="4.22142"
                           yFract="0.54359113"
                           z3="8.31526"
                           zFract="0.32003187"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66808"
                           xFract="0.47233769"
                           y3="0.22626"
                           yFract="0.02913544"
                           z3="8.38581"
                           zFract="0.32274715"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61627"
                           xFract="0.98074506"
                           y3="4.0976"
                           yFract="0.52764686"
                           z3="8.42793"
                           zFract="0.32436823"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26547"
                           xFract="0.0341845"
                           y3="0.2353"
                           yFract="0.03029952"
                           z3="8.29064"
                           zFract="0.31908431"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24044"
                           xFract="0.28850086"
                           y3="1.89088"
                           yFract="0.24348811"
                           z3="11.1274"
                           zFract="0.42826353"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89433"
                           xFract="0.24393237"
                           y3="6.1891"
                           yFract="0.79696876"
                           z3="11.12877"
                           zFract="0.42831626"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87989"
                           xFract="0.4996124"
                           y3="4.13274"
                           yFract="0.53217183"
                           z3="11.04637"
                           zFract="0.4251449"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11589"
                           xFract="0.01492312"
                           y3="3.98974"
                           yFract="0.51375776"
                           z3="11.22241"
                           zFract="0.43192021"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94621"
                           xFract="0.25061294"
                           y3="4.08838"
                           yFract="0.5264596"
                           z3="11.53465"
                           zFract="0.44393748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84288"
                           xFract="0.23730717"
                           y3="4.10011"
                           yFract="0.52797007"
                           z3="6.9554"
                           zFract="0.26769453"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8141"
                           xFract="0.23360117"
                           y3="0.14103"
                           yFract="0.0181604"
                           z3="6.87837"
                           zFract="0.26472986"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89444"
                           xFract="0.75902547"
                           y3="3.86165"
                           yFract="0.49726364"
                           z3="6.79505"
                           zFract="0.2615231"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82912"
                           xFract="0.75061423"
                           y3="0.31202"
                           yFract="0.04017873"
                           z3="7.18439"
                           zFract="0.27650774"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67586"
                           xFract="0.47333951"
                           y3="2.37425"
                           yFract="0.30573154"
                           z3="9.69647"
                           zFract="0.3731909"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71576"
                           xFract="0.47847743"
                           y3="5.87049"
                           yFract="0.75594144"
                           z3="9.80603"
                           zFract="0.37740757"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2208"
                           xFract="0.02843236"
                           y3="2.08238"
                           yFract="0.26814752"
                           z3="9.76664"
                           zFract="0.37589156"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08203"
                           xFract="0.01056298"
                           y3="5.71345"
                           yFract="0.73571944"
                           z3="9.78459"
                           zFract="0.37658241"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94544"
                           xFract="0.25051379"
                           y3="1.8717"
                           yFract="0.24101831"
                           z3="5.54425"
                           zFract="0.21338319"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87553"
                           xFract="0.2415115"
                           y3="5.8594"
                           yFract="0.75451338"
                           z3="5.54334"
                           zFract="0.21334816"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72108"
                           xFract="0.73670195"
                           y3="2.09121"
                           yFract="0.26928456"
                           z3="5.56696"
                           zFract="0.21425723"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74385"
                           xFract="0.73963404"
                           y3="5.68849"
                           yFract="0.73250534"
                           z3="5.76072"
                           zFract="0.22171453"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7975"
                           xFract="0.48900306"
                           y3="3.87004"
                           yFract="0.49834402"
                           z3="5.52777"
                           zFract="0.21274892"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90625"
                           xFract="0.50300677"
                           y3="7.68744"
                           yFract="0.9899096"
                           z3="5.37592"
                           zFract="0.20690462"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12601"
                           xFract="0.01622627"
                           y3="3.8212"
                           yFract="0.49205491"
                           z3="5.49473"
                           zFract="0.2114773"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69192"
                           xFract="0.99048649"
                           y3="7.76085"
                           yFract="0.99936259"
                           z3="5.45696"
                           zFract="0.21002363"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94323"
                           xFract="0.25022921"
                           y3="2.25983"
                           yFract="0.29099771"
                           z3="8.11787"
                           zFract="0.31243486"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80161"
                           xFract="0.23199284"
                           y3="5.83198"
                           yFract="0.75098251"
                           z3="8.43755"
                           zFract="0.32473848"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95465"
                           xFract="0.7667787"
                           y3="2.07848"
                           yFract="0.26764532"
                           z3="8.6573"
                           zFract="0.33319606"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79154"
                           xFract="0.74577507"
                           y3="6.30802"
                           yFract="0.81228206"
                           z3="9.49402"
                           zFract="0.36539915"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85232"
                           xFract="0.49606222"
                           y3="4.21168"
                           yFract="0.54233691"
                           z3="8.30435"
                           zFract="0.31961197"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67618"
                           xFract="0.47338072"
                           y3="0.22115"
                           yFract="0.02847743"
                           z3="8.37472"
                           zFract="0.32232032"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6210"
                           xFract="0.98135414"
                           y3="4.10088"
                           yFract="0.52806923"
                           z3="8.42782"
                           zFract="0.324364"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26196"
                           xFract="0.03373252"
                           y3="0.23801"
                           yFract="0.03064848"
                           z3="8.28927"
                           zFract="0.31903158"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.23291"
                           xFract="0.28753123"
                           y3="1.89296"
                           yFract="0.24375596"
                           z3="11.11855"
                           zFract="0.42792292"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89801"
                           xFract="0.24440624"
                           y3="6.1798"
                           yFract="0.7957712"
                           z3="11.13551"
                           zFract="0.42857566"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8851"
                           xFract="0.50028329"
                           y3="4.13659"
                           yFract="0.53266759"
                           z3="11.04942"
                           zFract="0.42526229"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12255"
                           xFract="0.01578073"
                           y3="3.99351"
                           yFract="0.51424322"
                           z3="11.21905"
                           zFract="0.43179089"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94265"
                           xFract="0.25015452"
                           y3="4.09253"
                           yFract="0.526994"
                           z3="11.5327"
                           zFract="0.44386243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84539"
                           xFract="0.23763038"
                           y3="4.10001"
                           yFract="0.5279572"
                           z3="6.95533"
                           zFract="0.26769184"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81271"
                           xFract="0.23342218"
                           y3="0.14442"
                           yFract="0.01859692"
                           z3="6.8812"
                           zFract="0.26483878"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89325"
                           xFract="0.75887223"
                           y3="3.85976"
                           yFract="0.49702027"
                           z3="6.79828"
                           zFract="0.26164741"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83039"
                           xFract="0.75077777"
                           y3="0.30939"
                           yFract="0.03984007"
                           z3="7.18117"
                           zFract="0.27638381"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.67805"
                           xFract="0.47362152"
                           y3="2.37731"
                           yFract="0.30612558"
                           z3="9.69695"
                           zFract="0.37320938"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71442"
                           xFract="0.47830488"
                           y3="5.87099"
                           yFract="0.75600582"
                           z3="9.80641"
                           zFract="0.3774222"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22302"
                           xFract="0.02871823"
                           y3="2.08219"
                           yFract="0.26812305"
                           z3="9.76856"
                           zFract="0.37596545"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08101"
                           xFract="0.01043164"
                           y3="5.71398"
                           yFract="0.73578768"
                           z3="9.78101"
                           zFract="0.37644462"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94982"
                           xFract="0.2510778"
                           y3="1.8771"
                           yFract="0.24171367"
                           z3="5.55795"
                           zFract="0.21391046"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87552"
                           xFract="0.24151021"
                           y3="5.85224"
                           yFract="0.75359139"
                           z3="5.54021"
                           zFract="0.2132277"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71525"
                           xFract="0.73595122"
                           y3="2.08743"
                           yFract="0.26879781"
                           z3="5.57889"
                           zFract="0.21471639"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73486"
                           xFract="0.7384764"
                           y3="5.68908"
                           yFract="0.73258132"
                           z3="5.76431"
                           zFract="0.2218527"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80134"
                           xFract="0.48949754"
                           y3="3.87315"
                           yFract="0.4987445"
                           z3="5.53382"
                           zFract="0.21298176"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89839"
                           xFract="0.50199464"
                           y3="7.68876"
                           yFract="0.99007958"
                           z3="5.37747"
                           zFract="0.20696428"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12675"
                           xFract="0.01632156"
                           y3="3.8194"
                           yFract="0.49182312"
                           z3="5.49886"
                           zFract="0.21163625"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69047"
                           xFract="0.99029978"
                           y3="7.76298"
                           yFract="0.99963687"
                           z3="5.45683"
                           zFract="0.21001863"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9424"
                           xFract="0.25012233"
                           y3="2.25504"
                           yFract="0.2903809"
                           z3="8.1270"
                           zFract="0.31278625"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80272"
                           xFract="0.23213577"
                           y3="5.83067"
                           yFract="0.75081382"
                           z3="8.4329"
                           zFract="0.32455951"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95671"
                           xFract="0.76704396"
                           y3="2.07432"
                           yFract="0.26710963"
                           z3="8.65451"
                           zFract="0.33308868"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79506"
                           xFract="0.74622833"
                           y3="6.30867"
                           yFract="0.81236576"
                           z3="9.48883"
                           zFract="0.3651994"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84783"
                           xFract="0.49548405"
                           y3="4.20146"
                           yFract="0.54102089"
                           z3="8.2933"
                           zFract="0.31918669"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68451"
                           xFract="0.47445337"
                           y3="0.21597"
                           yFract="0.0278104"
                           z3="8.36391"
                           zFract="0.32190427"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62574"
                           xFract="0.98196451"
                           y3="4.1038"
                           yFract="0.52844523"
                           z3="8.42683"
                           zFract="0.3243259"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25744"
                           xFract="0.03315048"
                           y3="0.24032"
                           yFract="0.03094594"
                           z3="8.28858"
                           zFract="0.31900503"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22507"
                           xFract="0.28652167"
                           y3="1.89537"
                           yFract="0.24406629"
                           z3="11.10946"
                           zFract="0.42757307"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90169"
                           xFract="0.24488012"
                           y3="6.16993"
                           yFract="0.79450024"
                           z3="11.14227"
                           zFract="0.42883584"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89018"
                           xFract="0.50093744"
                           y3="4.1401"
                           yFract="0.53311958"
                           z3="11.05301"
                           zFract="0.42540046"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12915"
                           xFract="0.01663061"
                           y3="3.99723"
                           yFract="0.51472224"
                           z3="11.21562"
                           zFract="0.43165888"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93917"
                           xFract="0.24970641"
                           y3="4.09675"
                           yFract="0.52753741"
                           z3="11.5307"
                           zFract="0.44378546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.84801"
                           xFract="0.23796776"
                           y3="4.09987"
                           yFract="0.52793917"
                           z3="6.95517"
                           zFract="0.26768568"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81147"
                           xFract="0.23326251"
                           y3="0.14779"
                           yFract="0.01903088"
                           z3="6.88403"
                           zFract="0.2649477"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89194"
                           xFract="0.75870355"
                           y3="3.85788"
                           yFract="0.49677818"
                           z3="6.8016"
                           zFract="0.26177519"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83161"
                           xFract="0.75093487"
                           y3="0.30662"
                           yFract="0.03948338"
                           z3="7.1779"
                           zFract="0.27625796"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68037"
                           xFract="0.47392027"
                           y3="2.3803"
                           yFract="0.3065106"
                           z3="9.69732"
                           zFract="0.37322362"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71301"
                           xFract="0.47812331"
                           y3="5.87164"
                           yFract="0.75608952"
                           z3="9.80671"
                           zFract="0.37743374"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22523"
                           xFract="0.02900281"
                           y3="2.08201"
                           yFract="0.26809987"
                           z3="9.7705"
                           zFract="0.37604012"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0800"
                           xFract="0.01030158"
                           y3="5.71462"
                           yFract="0.7358701"
                           z3="9.77749"
                           zFract="0.37630915"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95403"
                           xFract="0.25161992"
                           y3="1.8828"
                           yFract="0.24244766"
                           z3="5.57119"
                           zFract="0.21442003"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87533"
                           xFract="0.24148575"
                           y3="5.8452"
                           yFract="0.75268485"
                           z3="5.53696"
                           zFract="0.21310261"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70981"
                           xFract="0.73525071"
                           y3="2.08329"
                           yFract="0.2682647"
                           z3="5.59081"
                           zFract="0.21517516"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7263"
                           xFract="0.73737413"
                           y3="5.68989"
                           yFract="0.73268562"
                           z3="5.76766"
                           zFract="0.22198163"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80515"
                           xFract="0.48998815"
                           y3="3.87637"
                           yFract="0.49915913"
                           z3="5.5398"
                           zFract="0.21321192"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89041"
                           xFract="0.50096706"
                           y3="7.6904"
                           yFract="0.99029076"
                           z3="5.37923"
                           zFract="0.20703201"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12675"
                           xFract="0.01632156"
                           y3="3.81774"
                           yFract="0.49160936"
                           z3="5.50299"
                           zFract="0.2117952"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68887"
                           xFract="0.99009374"
                           y3="7.76525"
                           yFract="0.99992918"
                           z3="5.45666"
                           zFract="0.21001209"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94163"
                           xFract="0.25002318"
                           y3="2.25032"
                           yFract="0.28977311"
                           z3="8.13725"
                           zFract="0.31318074"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80424"
                           xFract="0.2323315"
                           y3="5.82953"
                           yFract="0.75066703"
                           z3="8.42803"
                           zFract="0.32437208"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95788"
                           xFract="0.76719462"
                           y3="2.07034"
                           yFract="0.26659713"
                           z3="8.65176"
                           zFract="0.33298284"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79869"
                           xFract="0.74669577"
                           y3="6.30967"
                           yFract="0.81249453"
                           z3="9.48356"
                           zFract="0.36499657"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84374"
                           xFract="0.49495738"
                           y3="4.19084"
                           yFract="0.53965335"
                           z3="8.28221"
                           zFract="0.31875986"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69301"
                           xFract="0.47554792"
                           y3="0.21071"
                           yFract="0.02713307"
                           z3="8.35345"
                           zFract="0.3215017"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63048"
                           xFract="0.98257488"
                           y3="4.10632"
                           yFract="0.52876973"
                           z3="8.42498"
                           zFract="0.32425469"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25194"
                           xFract="0.03244225"
                           y3="0.24221"
                           yFract="0.03118932"
                           z3="8.2886"
                           zFract="0.3190058"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21696"
                           xFract="0.28547735"
                           y3="1.89811"
                           yFract="0.24441912"
                           z3="11.1002"
                           zFract="0.42721668"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90541"
                           xFract="0.24535914"
                           y3="6.15952"
                           yFract="0.79315975"
                           z3="11.14902"
                           zFract="0.42909563"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89511"
                           xFract="0.50157228"
                           y3="4.14326"
                           yFract="0.53352649"
                           z3="11.05711"
                           zFract="0.42555826"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13558"
                           xFract="0.0174586"
                           y3="4.0009"
                           yFract="0.51519483"
                           z3="11.21212"
                           zFract="0.43152417"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93581"
                           xFract="0.24927374"
                           y3="4.10102"
                           yFract="0.52808725"
                           z3="11.52866"
                           zFract="0.44370694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1O1O4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s8;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85075"
                           xFract="0.23832059"
                           y3="4.09969"
                           yFract="0.52791599"
                           z3="6.95493"
                           zFract="0.26767645"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81037"
                           xFract="0.23312086"
                           y3="0.15113"
                           yFract="0.01946097"
                           z3="6.88685"
                           zFract="0.26505623"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.89053"
                           xFract="0.75852198"
                           y3="3.85602"
                           yFract="0.49653867"
                           z3="6.80501"
                           zFract="0.26190643"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83279"
                           xFract="0.75108682"
                           y3="0.3037"
                           yFract="0.03910737"
                           z3="7.17457"
                           zFract="0.27612979"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68279"
                           xFract="0.47423189"
                           y3="2.38321"
                           yFract="0.30688532"
                           z3="9.6976"
                           zFract="0.3732344"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71154"
                           xFract="0.47793402"
                           y3="5.87243"
                           yFract="0.75619125"
                           z3="9.80695"
                           zFract="0.37744298"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22742"
                           xFract="0.02928481"
                           y3="2.08183"
                           yFract="0.2680767"
                           z3="9.77246"
                           zFract="0.37611555"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07902"
                           xFract="0.01017538"
                           y3="5.71535"
                           yFract="0.7359641"
                           z3="9.77402"
                           zFract="0.37617559"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95804"
                           xFract="0.25213629"
                           y3="1.88882"
                           yFract="0.24322285"
                           z3="5.58389"
                           zFract="0.21490882"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87493"
                           xFract="0.24143424"
                           y3="5.83836"
                           yFract="0.75180406"
                           z3="5.53359"
                           zFract="0.21297291"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70477"
                           xFract="0.73460172"
                           y3="2.07881"
                           yFract="0.26768781"
                           z3="5.60268"
                           zFract="0.215632"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71822"
                           xFract="0.73633367"
                           y3="5.69094"
                           yFract="0.73282083"
                           z3="5.77076"
                           zFract="0.22210094"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80892"
                           xFract="0.49047362"
                           y3="3.87968"
                           yFract="0.49958536"
                           z3="5.54565"
                           zFract="0.21343707"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88233"
                           xFract="0.4999266"
                           y3="7.69235"
                           yFract="0.99054186"
                           z3="5.38117"
                           zFract="0.20710668"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1260"
                           xFract="0.01622499"
                           y3="3.81624"
                           yFract="0.49141621"
                           z3="5.5071"
                           zFract="0.21195338"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68716"
                           xFract="0.98987355"
                           y3="0.00185"
                           yFract="0.00023822"
                           z3="5.45644"
                           zFract="0.21000362"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94093"
                           xFract="0.24993304"
                           y3="2.24566"
                           yFract="0.28917304"
                           z3="8.14862"
                           zFract="0.31361834"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.80616"
                           xFract="0.23257874"
                           y3="5.82858"
                           yFract="0.7505447"
                           z3="8.4230"
                           zFract="0.32417849"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95815"
                           xFract="0.76722939"
                           y3="2.06661"
                           yFract="0.26611682"
                           z3="8.64908"
                           zFract="0.3328797"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80235"
                           xFract="0.74716707"
                           y3="6.3110"
                           yFract="0.81266579"
                           z3="9.47824"
                           zFract="0.36479182"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84008"
                           xFract="0.49448608"
                           y3="4.1799"
                           yFract="0.53824461"
                           z3="8.2712"
                           zFract="0.31833612"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70163"
                           xFract="0.47665791"
                           y3="0.20538"
                           yFract="0.02644673"
                           z3="8.34339"
                           zFract="0.32111452"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63518"
                           xFract="0.9831801"
                           y3="4.10841"
                           yFract="0.52903886"
                           z3="8.42229"
                           zFract="0.32415116"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.24549"
                           xFract="0.03161168"
                           y3="0.24364"
                           yFract="0.03137346"
                           z3="8.28931"
                           zFract="0.31903312"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20863"
                           xFract="0.2844047"
                           y3="1.90114"
                           yFract="0.24480929"
                           z3="11.09078"
                           zFract="0.42685413"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90914"
                           xFract="0.24583945"
                           y3="6.14862"
                           yFract="0.79175616"
                           z3="11.1557"
                           zFract="0.42935272"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89989"
                           xFract="0.5021878"
                           y3="4.14606"
                           yFract="0.53388704"
                           z3="11.06167"
                           zFract="0.42573376"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14174"
                           xFract="0.01825182"
                           y3="4.00449"
                           yFract="0.51565711"
                           z3="11.20853"
                           zFract="0.431386"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93259"
                           xFract="0.2488591"
                           y3="4.10535"
                           yFract="0.52864483"
                           z3="11.5266"
                           zFract="0.44362766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85361"
                           xFract="0.23868887"
                           y3="4.09945"
                           yFract="0.52788509"
                           z3="6.95461"
                           zFract="0.26766413"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80941"
                           xFract="0.23299724"
                           y3="0.15443"
                           yFract="0.01988591"
                           z3="6.88965"
                           zFract="0.26516399"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88901"
                           xFract="0.75832625"
                           y3="3.85419"
                           yFract="0.49630302"
                           z3="6.8085"
                           zFract="0.26204075"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83391"
                           xFract="0.75123104"
                           y3="0.30063"
                           yFract="0.03871205"
                           z3="7.17119"
                           zFract="0.27599971"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68532"
                           xFract="0.47455768"
                           y3="2.38604"
                           yFract="0.30724974"
                           z3="9.69777"
                           zFract="0.37324094"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71001"
                           xFract="0.477737"
                           y3="5.87337"
                           yFract="0.75631229"
                           z3="9.80711"
                           zFract="0.37744914"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22959"
                           xFract="0.02956424"
                           y3="2.08167"
                           yFract="0.26805609"
                           z3="9.77444"
                           zFract="0.37619176"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07806"
                           xFract="0.01005177"
                           y3="5.71618"
                           yFract="0.73607098"
                           z3="9.77061"
                           zFract="0.37604435"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96182"
                           xFract="0.25262304"
                           y3="1.89519"
                           yFract="0.24404311"
                           z3="5.59598"
                           zFract="0.21537413"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87432"
                           xFract="0.24135569"
                           y3="5.83174"
                           yFract="0.75095161"
                           z3="5.5301"
                           zFract="0.21283859"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70014"
                           xFract="0.73400551"
                           y3="2.0740"
                           yFract="0.26706843"
                           z3="5.6144"
                           zFract="0.21608307"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71066"
                           xFract="0.73536017"
                           y3="5.69224"
                           yFract="0.73298823"
                           z3="5.77359"
                           zFract="0.22220986"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81262"
                           xFract="0.49095006"
                           y3="3.88303"
                           yFract="0.50001674"
                           z3="5.55129"
                           zFract="0.21365414"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87415"
                           xFract="0.49887326"
                           y3="7.69459"
                           yFract="0.99083031"
                           z3="5.38326"
                           zFract="0.20718712"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12447"
                           xFract="0.01602797"
                           y3="3.81487"
                           yFract="0.49123979"
                           z3="5.51115"
                           zFract="0.21210926"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68533"
                           xFract="0.9896379"
                           y3="0.00436"
                           yFract="0.00056144"
                           z3="5.45615"
                           zFract="0.20999246"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94032"
                           xFract="0.24985449"
                           y3="2.24107"
                           yFract="0.28858199"
                           z3="8.16105"
                           zFract="0.31409674"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8085"
                           xFract="0.23288006"
                           y3="5.82786"
                           yFract="0.75045198"
                           z3="8.41785"
                           zFract="0.32398028"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.9575"
                           xFract="0.76714569"
                           y3="2.06316"
                           yFract="0.26567256"
                           z3="8.64651"
                           zFract="0.33278078"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8060"
                           xFract="0.74763708"
                           y3="6.31262"
                           yFract="0.8128744"
                           z3="9.4729"
                           zFract="0.3645863"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83692"
                           xFract="0.49407917"
                           y3="4.16869"
                           yFract="0.5368011"
                           z3="8.26037"
                           zFract="0.3179193"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71033"
                           xFract="0.47777821"
                           y3="0.2000"
                           yFract="0.02575395"
                           z3="8.33376"
                           zFract="0.32074388"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6398"
                           xFract="0.98377501"
                           y3="4.11003"
                           yFract="0.52924747"
                           z3="8.41876"
                           zFract="0.3240153"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23816"
                           xFract="0.0306678"
                           y3="0.24461"
                           yFract="0.03149836"
                           z3="8.29072"
                           zFract="0.31908739"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20012"
                           xFract="0.28330887"
                           y3="1.90444"
                           yFract="0.24523423"
                           z3="11.08127"
                           zFract="0.42648811"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91285"
                           xFract="0.24631719"
                           y3="6.13729"
                           yFract="0.7902972"
                           z3="11.16229"
                           zFract="0.42960635"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90448"
                           xFract="0.50277885"
                           y3="4.1485"
                           yFract="0.53420124"
                           z3="11.06663"
                           zFract="0.42592466"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14753"
                           xFract="0.0189974"
                           y3="4.00798"
                           yFract="0.51610652"
                           z3="11.20488"
                           zFract="0.43124553"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92954"
                           xFract="0.24846635"
                           y3="4.10972"
                           yFract="0.52920755"
                           z3="11.52451"
                           zFract="0.44354722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85657"
                           xFract="0.23907002"
                           y3="4.09917"
                           yFract="0.52784903"
                           z3="6.9542"
                           zFract="0.26764835"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80861"
                           xFract="0.23289423"
                           y3="0.15769"
                           yFract="0.0203057"
                           z3="6.89244"
                           zFract="0.26527137"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88739"
                           xFract="0.75811764"
                           y3="3.85239"
                           yFract="0.49607124"
                           z3="6.81208"
                           zFract="0.26217853"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83498"
                           xFract="0.75136882"
                           y3="0.29742"
                           yFract="0.03829869"
                           z3="7.16777"
                           zFract="0.27586808"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.68795"
                           xFract="0.47489634"
                           y3="2.38879"
                           yFract="0.30760385"
                           z3="9.69784"
                           zFract="0.37324363"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70842"
                           xFract="0.47753226"
                           y3="5.87443"
                           yFract="0.75644879"
                           z3="9.8072"
                           zFract="0.3774526"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23173"
                           xFract="0.02983981"
                           y3="2.08152"
                           yFract="0.26803678"
                           z3="9.77643"
                           zFract="0.37626835"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07714"
                           xFract="0.0099333"
                           y3="5.7171"
                           yFract="0.73618945"
                           z3="9.76726"
                           zFract="0.37591542"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96536"
                           xFract="0.25307888"
                           y3="1.9019"
                           yFract="0.24490716"
                           z3="5.60741"
                           zFract="0.21581404"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87349"
                           xFract="0.24124881"
                           y3="5.82538"
                           yFract="0.75013263"
                           z3="5.52648"
                           zFract="0.21269927"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69594"
                           xFract="0.73346468"
                           y3="2.06887"
                           yFract="0.26640784"
                           z3="5.62589"
                           zFract="0.21652529"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70364"
                           xFract="0.73445621"
                           y3="5.69377"
                           yFract="0.73318525"
                           z3="5.77615"
                           zFract="0.22230839"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81624"
                           xFract="0.49141621"
                           y3="3.88641"
                           yFract="0.50045198"
                           z3="5.55667"
                           zFract="0.2138612"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86587"
                           xFract="0.49780705"
                           y3="7.69712"
                           yFract="0.99115609"
                           z3="5.38544"
                           zFract="0.20727102"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12216"
                           xFract="0.01573051"
                           y3="3.81366"
                           yFract="0.49108398"
                           z3="5.5151"
                           zFract="0.21226128"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68343"
                           xFract="0.98939324"
                           y3="0.0070"
                           yFract="0.00090139"
                           z3="5.45576"
                           zFract="0.20997745"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9398"
                           xFract="0.24978753"
                           y3="2.23654"
                           yFract="0.28799866"
                           z3="8.17449"
                           zFract="0.31461401"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81127"
                           xFract="0.23323676"
                           y3="5.82741"
                           yFract="0.75039404"
                           z3="8.41264"
                           zFract="0.32377976"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95596"
                           xFract="0.76694738"
                           y3="2.06005"
                           yFract="0.26527209"
                           z3="8.64406"
                           zFract="0.33268649"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80956"
                           xFract="0.7480955"
                           y3="6.31451"
                           yFract="0.81311777"
                           z3="9.46756"
                           zFract="0.36438078"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83427"
                           xFract="0.49373793"
                           y3="4.15731"
                           yFract="0.5353357"
                           z3="8.24986"
                           zFract="0.3175148"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71903"
                           xFract="0.4788985"
                           y3="0.19453"
                           yFract="0.02504958"
                           z3="8.3246"
                           zFract="0.32039134"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64431"
                           xFract="0.98435577"
                           y3="4.11117"
                           yFract="0.52939427"
                           z3="8.41444"
                           zFract="0.32384904"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22999"
                           xFract="0.02961575"
                           y3="0.24509"
                           yFract="0.03156017"
                           z3="8.29281"
                           zFract="0.31916783"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19151"
                           xFract="0.28220016"
                           y3="1.90799"
                           yFract="0.24569136"
                           z3="11.07173"
                           zFract="0.42612094"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91657"
                           xFract="0.24679621"
                           y3="6.12561"
                           yFract="0.78879317"
                           z3="11.16874"
                           zFract="0.42985459"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90888"
                           xFract="0.50334544"
                           y3="4.15057"
                           yFract="0.53446779"
                           z3="11.07194"
                           zFract="0.42612902"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15281"
                           xFract="0.0196773"
                           y3="4.01136"
                           yFract="0.51654176"
                           z3="11.20117"
                           zFract="0.43110274"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92668"
                           xFract="0.24809807"
                           y3="4.11413"
                           yFract="0.52977543"
                           z3="11.5224"
                           zFract="0.44346601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.85962"
                           xFract="0.23946277"
                           y3="4.09883"
                           yFract="0.52780525"
                           z3="6.9537"
                           zFract="0.26762911"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80795"
                           xFract="0.23280924"
                           y3="0.1609"
                           yFract="0.02071905"
                           z3="6.89521"
                           zFract="0.26537798"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88566"
                           xFract="0.75789487"
                           y3="3.85062"
                           yFract="0.49584331"
                           z3="6.81573"
                           zFract="0.26231901"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83599"
                           xFract="0.75149888"
                           y3="0.29407"
                           yFract="0.03786732"
                           z3="7.16433"
                           zFract="0.27573568"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69069"
                           xFract="0.47524917"
                           y3="2.39144"
                           yFract="0.30794509"
                           z3="9.69781"
                           zFract="0.37324248"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7068"
                           xFract="0.47732365"
                           y3="5.87563"
                           yFract="0.75660331"
                           z3="9.8072"
                           zFract="0.3774526"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23382"
                           xFract="0.03010894"
                           y3="2.08139"
                           yFract="0.26802004"
                           z3="9.77842"
                           zFract="0.37634494"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07624"
                           xFract="0.0098174"
                           y3="5.71813"
                           yFract="0.73632208"
                           z3="9.76397"
                           zFract="0.3757888"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96865"
                           xFract="0.25350254"
                           y3="1.90892"
                           yFract="0.24581112"
                           z3="5.61813"
                           zFract="0.21622663"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87241"
                           xFract="0.24110974"
                           y3="5.81932"
                           yFract="0.74935229"
                           z3="5.52275"
                           zFract="0.21255571"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69218"
                           xFract="0.7329805"
                           y3="2.06348"
                           yFract="0.26571377"
                           z3="5.63705"
                           zFract="0.21695481"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6972"
                           xFract="0.73362693"
                           y3="5.69553"
                           yFract="0.73341188"
                           z3="5.77841"
                           zFract="0.22239537"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81976"
                           xFract="0.49186948"
                           y3="3.88979"
                           yFract="0.50088722"
                           z3="5.56173"
                           zFract="0.21405595"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85751"
                           xFract="0.49673054"
                           y3="7.69993"
                           yFract="0.99151794"
                           z3="5.38767"
                           zFract="0.20735685"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11907"
                           xFract="0.01533261"
                           y3="3.81261"
                           yFract="0.49094878"
                           z3="5.51893"
                           zFract="0.21240869"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68149"
                           xFract="0.98914342"
                           y3="0.00975"
                           yFract="0.0012555"
                           z3="5.45527"
                           zFract="0.20995859"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93938"
                           xFract="0.24973345"
                           y3="2.23213"
                           yFract="0.28743079"
                           z3="8.18886"
                           zFract="0.31516707"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81448"
                           xFract="0.23365011"
                           y3="5.82724"
                           yFract="0.75037214"
                           z3="8.40741"
                           zFract="0.32357847"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95351"
                           xFract="0.7666319"
                           y3="2.0573"
                           yFract="0.26491797"
                           z3="8.64175"
                           zFract="0.33259758"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81297"
                           xFract="0.7485346"
                           y3="6.31663"
                           yFract="0.81339076"
                           z3="9.46223"
                           zFract="0.36417564"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83214"
                           xFract="0.49346365"
                           y3="4.14583"
                           yFract="0.53385743"
                           z3="8.23974"
                           zFract="0.31712531"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.72767"
                           xFract="0.48001107"
                           y3="0.18897"
                           yFract="0.02433362"
                           z3="8.31594"
                           zFract="0.32005804"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64868"
                           xFract="0.98491849"
                           y3="4.11182"
                           yFract="0.52947797"
                           z3="8.40935"
                           zFract="0.32365314"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22107"
                           xFract="0.02846713"
                           y3="0.24505"
                           yFract="0.03155502"
                           z3="8.29553"
                           zFract="0.31927251"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18283"
                           xFract="0.28108244"
                           y3="1.91176"
                           yFract="0.24617683"
                           z3="11.06221"
                           zFract="0.42575454"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9203"
                           xFract="0.24727652"
                           y3="6.11365"
                           yFract="0.78725308"
                           z3="11.17499"
                           zFract="0.43009514"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91308"
                           xFract="0.50388627"
                           y3="4.15231"
                           yFract="0.53469185"
                           z3="11.07755"
                           zFract="0.42634494"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1575"
                           xFract="0.02028123"
                           y3="4.01464"
                           yFract="0.51696412"
                           z3="11.19741"
                           zFract="0.43095803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92405"
                           xFract="0.24775941"
                           y3="4.11856"
                           yFract="0.53034588"
                           z3="11.52029"
                           zFract="0.4433848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.86277"
                           xFract="0.2398684"
                           y3="4.09842"
                           yFract="0.52775245"
                           z3="6.95312"
                           zFract="0.26760678"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80745"
                           xFract="0.23274486"
                           y3="0.16405"
                           yFract="0.02112467"
                           z3="6.89796"
                           zFract="0.26548382"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88384"
                           xFract="0.75766051"
                           y3="3.8489"
                           yFract="0.49562183"
                           z3="6.81945"
                           zFract="0.26246219"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83695"
                           xFract="0.7516225"
                           y3="0.29058"
                           yFract="0.03741791"
                           z3="7.16086"
                           zFract="0.27560213"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69352"
                           xFract="0.47561359"
                           y3="2.3940"
                           yFract="0.30827474"
                           z3="9.69767"
                           zFract="0.37323709"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70513"
                           xFract="0.4771086"
                           y3="5.87695"
                           yFract="0.75677329"
                           z3="9.80712"
                           zFract="0.37744952"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23587"
                           xFract="0.03037292"
                           y3="2.08126"
                           yFract="0.2680033"
                           z3="9.78041"
                           zFract="0.37642153"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07538"
                           xFract="0.00970666"
                           y3="5.71924"
                           yFract="0.73646501"
                           z3="9.76076"
                           zFract="0.37566525"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97169"
                           xFract="0.253894"
                           y3="1.91622"
                           yFract="0.24675114"
                           z3="5.6281"
                           zFract="0.21661035"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87109"
                           xFract="0.24093976"
                           y3="5.81359"
                           yFract="0.74861444"
                           z3="5.51889"
                           zFract="0.21240715"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68885"
                           xFract="0.7325517"
                           y3="2.05786"
                           yFract="0.26499008"
                           z3="5.6478"
                           zFract="0.21736855"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69137"
                           xFract="0.7328762"
                           y3="5.69752"
                           yFract="0.73366813"
                           z3="5.78037"
                           zFract="0.22247081"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82317"
                           xFract="0.49230858"
                           y3="3.89316"
                           yFract="0.50132118"
                           z3="5.56642"
                           zFract="0.21423645"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84907"
                           xFract="0.49564372"
                           y3="7.70301"
                           yFract="0.99191455"
                           z3="5.38993"
                           zFract="0.20744383"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1152"
                           xFract="0.01483427"
                           y3="3.81172"
                           yFract="0.49083417"
                           z3="5.52259"
                           zFract="0.21254955"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67953"
                           xFract="0.98889104"
                           y3="0.0126"
                           yFract="0.0016225"
                           z3="5.45465"
                           zFract="0.20993473"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93906"
                           xFract="0.24969224"
                           y3="2.22785"
                           yFract="0.28687965"
                           z3="8.2041"
                           zFract="0.31575362"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.81811"
                           xFract="0.23411754"
                           y3="5.8274"
                           yFract="0.75039275"
                           z3="8.4022"
                           zFract="0.32337795"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.95016"
                           xFract="0.76620052"
                           y3="2.05496"
                           yFract="0.26461665"
                           z3="8.63961"
                           zFract="0.33251522"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8162"
                           xFract="0.74895053"
                           y3="6.31895"
                           yFract="0.81368951"
                           z3="9.45694"
                           zFract="0.36397204"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83059"
                           xFract="0.49326406"
                           y3="4.13429"
                           yFract="0.53237142"
                           z3="8.23015"
                           zFract="0.31675621"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73618"
                           xFract="0.4811069"
                           y3="0.18334"
                           yFract="0.02360864"
                           z3="8.30782"
                           zFract="0.31974552"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65291"
                           xFract="0.98546318"
                           y3="4.11199"
                           yFract="0.52949986"
                           z3="8.40352"
                           zFract="0.32342876"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21151"
                           xFract="0.02723609"
                           y3="0.24447"
                           yFract="0.03148034"
                           z3="8.29886"
                           zFract="0.31940068"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17416"
                           xFract="0.279966"
                           y3="1.91571"
                           yFract="0.24668547"
                           z3="11.05277"
                           zFract="0.42539122"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92403"
                           xFract="0.24775683"
                           y3="6.10149"
                           yFract="0.78568724"
                           z3="11.18101"
                           zFract="0.43032683"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91706"
                           xFract="0.50439877"
                           y3="4.1537"
                           yFract="0.53487084"
                           z3="11.0834"
                           zFract="0.42657009"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16148"
                           xFract="0.02079374"
                           y3="4.0178"
                           yFract="0.51737104"
                           z3="11.19359"
                           zFract="0.430811"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92166"
                           xFract="0.24745165"
                           y3="4.1230"
                           yFract="0.53091761"
                           z3="11.51817"
                           zFract="0.44330321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8660"
                           xFract="0.24028432"
                           y3="4.09794"
                           yFract="0.52769064"
                           z3="6.95246"
                           zFract="0.26758138"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8071"
                           xFract="0.23269979"
                           y3="0.16714"
                           yFract="0.02152257"
                           z3="6.9007"
                           zFract="0.26558928"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.88192"
                           xFract="0.75741327"
                           y3="3.84721"
                           yFract="0.49540421"
                           z3="6.82323"
                           zFract="0.26260767"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83784"
                           xFract="0.7517371"
                           y3="0.28696"
                           yFract="0.03695176"
                           z3="7.15738"
                           zFract="0.2754682"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69644"
                           xFract="0.4759896"
                           y3="2.39645"
                           yFract="0.30859023"
                           z3="9.69744"
                           zFract="0.37322824"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70344"
                           xFract="0.47689098"
                           y3="5.87839"
                           yFract="0.75695872"
                           z3="9.80696"
                           zFract="0.37744337"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23787"
                           xFract="0.03063046"
                           y3="2.08114"
                           yFract="0.26798784"
                           z3="9.7824"
                           zFract="0.37649812"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07456"
                           xFract="0.00960107"
                           y3="5.72045"
                           yFract="0.73662082"
                           z3="9.75762"
                           zFract="0.3755444"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97446"
                           xFract="0.25425069"
                           y3="1.92377"
                           yFract="0.24772335"
                           z3="5.6373"
                           zFract="0.21696443"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86954"
                           xFract="0.24074017"
                           y3="5.80823"
                           yFract="0.74792423"
                           z3="5.51493"
                           zFract="0.21225474"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68599"
                           xFract="0.73218342"
                           y3="2.05203"
                           yFract="0.26423936"
                           z3="5.65806"
                           zFract="0.21776343"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68618"
                           xFract="0.73220789"
                           y3="5.69972"
                           yFract="0.73395143"
                           z3="5.78201"
                           zFract="0.22253393"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82645"
                           xFract="0.49273095"
                           y3="3.89649"
                           yFract="0.50174998"
                           z3="5.57068"
                           zFract="0.21440041"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84056"
                           xFract="0.49454789"
                           y3="7.70635"
                           yFract="0.99234464"
                           z3="5.39217"
                           zFract="0.20753004"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11057"
                           xFract="0.01423807"
                           y3="3.81099"
                           yFract="0.49074017"
                           z3="5.52605"
                           zFract="0.21268272"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6776"
                           xFract="0.98864251"
                           y3="0.01554"
                           yFract="0.00200108"
                           z3="5.45389"
                           zFract="0.20990548"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93885"
                           xFract="0.2496652"
                           y3="2.22374"
                           yFract="0.28635041"
                           z3="8.2201"
                           zFract="0.31636942"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82216"
                           xFract="0.23463906"
                           y3="5.82789"
                           yFract="0.75045584"
                           z3="8.39708"
                           zFract="0.3231809"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.94593"
                           xFract="0.76565582"
                           y3="2.05305"
                           yFract="0.2643707"
                           z3="8.63766"
                           zFract="0.33244017"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81917"
                           xFract="0.74933297"
                           y3="6.32144"
                           yFract="0.81401015"
                           z3="9.45172"
                           zFract="0.36377114"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82964"
                           xFract="0.49314172"
                           y3="4.12278"
                           yFract="0.53088928"
                           z3="8.22115"
                           zFract="0.31640983"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74447"
                           xFract="0.48217441"
                           y3="0.17762"
                           yFract="0.02287208"
                           z3="8.30029"
                           zFract="0.31945571"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65699"
                           xFract="0.98598857"
                           y3="4.11167"
                           yFract="0.52945865"
                           z3="8.39698"
                           zFract="0.32317705"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20139"
                           xFract="0.02593294"
                           y3="0.24334"
                           yFract="0.03133483"
                           z3="8.30276"
                           zFract="0.31955078"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16555"
                           xFract="0.2788573"
                           y3="1.91983"
                           yFract="0.247216"
                           z3="11.04346"
                           zFract="0.42503291"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92775"
                           xFract="0.24823585"
                           y3="6.08922"
                           yFract="0.78410724"
                           z3="11.18677"
                           zFract="0.43054852"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92081"
                           xFract="0.50488166"
                           y3="4.15478"
                           yFract="0.53500992"
                           z3="11.0894"
                           zFract="0.42680101"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16467"
                           xFract="0.02120451"
                           y3="4.02082"
                           yFract="0.51775992"
                           z3="11.18969"
                           zFract="0.4306609"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91955"
                           xFract="0.24717994"
                           y3="4.12744"
                           yFract="0.53148935"
                           z3="11.51607"
                           zFract="0.44322239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.8693"
                           xFract="0.24070926"
                           y3="4.09739"
                           yFract="0.52761982"
                           z3="6.95172"
                           zFract="0.2675529"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80689"
                           xFract="0.23267274"
                           y3="0.17017"
                           yFract="0.02191275"
                           z3="6.90341"
                           zFract="0.26569358"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87992"
                           xFract="0.75715573"
                           y3="3.84557"
                           yFract="0.49519303"
                           z3="6.82707"
                           zFract="0.26275546"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83866"
                           xFract="0.75184269"
                           y3="0.28321"
                           yFract="0.03646888"
                           z3="7.15389"
                           zFract="0.27533388"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.69945"
                           xFract="0.47637719"
                           y3="2.39879"
                           yFract="0.30889155"
                           z3="9.69711"
                           zFract="0.37321554"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70172"
                           xFract="0.4766695"
                           y3="5.87993"
                           yFract="0.75715702"
                           z3="9.80672"
                           zFract="0.37743413"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23979"
                           xFract="0.03087769"
                           y3="2.08104"
                           yFract="0.26797497"
                           z3="9.78438"
                           zFract="0.37657432"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07378"
                           xFract="0.00950063"
                           y3="5.72175"
                           yFract="0.73678823"
                           z3="9.75455"
                           zFract="0.37542625"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97695"
                           xFract="0.25457133"
                           y3="1.93154"
                           yFract="0.24872389"
                           z3="5.6457"
                           zFract="0.21728772"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86775"
                           xFract="0.24050967"
                           y3="5.80325"
                           yFract="0.74728296"
                           z3="5.51086"
                           zFract="0.2120981"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68358"
                           xFract="0.73187308"
                           y3="2.04603"
                           yFract="0.26346674"
                           z3="5.66775"
                           zFract="0.21813637"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68167"
                           xFract="0.73162713"
                           y3="5.70215"
                           yFract="0.73426434"
                           z3="5.78331"
                           zFract="0.22258396"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82958"
                           xFract="0.493134"
                           y3="3.89977"
                           yFract="0.50217235"
                           z3="5.57445"
                           zFract="0.2145455"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8320"
                           xFract="0.49344562"
                           y3="7.70993"
                           yFract="0.99280563"
                           z3="5.39439"
                           zFract="0.20761548"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10517"
                           xFract="0.01354271"
                           y3="3.81039"
                           yFract="0.49066291"
                           z3="5.5293"
                           zFract="0.2128078"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67571"
                           xFract="0.98839913"
                           y3="0.01855"
                           yFract="0.00238868"
                           z3="5.45301"
                           zFract="0.20987161"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93876"
                           xFract="0.24965361"
                           y3="2.21981"
                           yFract="0.28584434"
                           z3="8.23677"
                           zFract="0.317011"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.82659"
                           xFract="0.23520951"
                           y3="5.82874"
                           yFract="0.7505653"
                           z3="8.39208"
                           zFract="0.32298846"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.94085"
                           xFract="0.76500167"
                           y3="2.0516"
                           yFract="0.26418399"
                           z3="8.63592"
                           zFract="0.3323732"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82185"
                           xFract="0.74967808"
                           y3="6.32407"
                           yFract="0.81434881"
                           z3="9.44659"
                           zFract="0.3635737"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82929"
                           xFract="0.49309665"
                           y3="4.11138"
                           yFract="0.52942131"
                           z3="8.21283"
                           zFract="0.31608961"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7525"
                           xFract="0.48320843"
                           y3="0.17181"
                           yFract="0.02212393"
                           z3="8.29339"
                           zFract="0.31919015"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6609"
                           xFract="0.98649205"
                           y3="4.11089"
                           yFract="0.52935821"
                           z3="8.38979"
                           zFract="0.32290033"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1908"
                           xFract="0.02456927"
                           y3="0.24163"
                           yFract="0.03111463"
                           z3="8.30718"
                           zFract="0.31972089"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15706"
                           xFract="0.27776404"
                           y3="1.92407"
                           yFract="0.24776198"
                           z3="11.03435"
                           zFract="0.42468229"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93146"
                           xFract="0.24871359"
                           y3="6.07695"
                           yFract="0.78252723"
                           z3="11.19222"
                           zFract="0.43075828"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92433"
                           xFract="0.50533493"
                           y3="4.15555"
                           yFract="0.53510907"
                           z3="11.09548"
                           zFract="0.42703502"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16697"
                           xFract="0.02150068"
                           y3="4.02371"
                           yFract="0.51813207"
                           z3="11.18573"
                           zFract="0.43050849"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91773"
                           xFract="0.24694558"
                           y3="4.13185"
                           yFract="0.53205723"
                           z3="11.51399"
                           zFract="0.44314233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87266"
                           xFract="0.24114193"
                           y3="4.09677"
                           yFract="0.52753998"
                           z3="6.9509"
                           zFract="0.26752134"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80683"
                           xFract="0.23266502"
                           y3="0.17312"
                           yFract="0.02229262"
                           z3="6.9061"
                           zFract="0.26579711"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87783"
                           xFract="0.75688661"
                           y3="3.84397"
                           yFract="0.49498699"
                           z3="6.83096"
                           zFract="0.26290518"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83942"
                           xFract="0.75194056"
                           y3="0.27934"
                           yFract="0.03597054"
                           z3="7.15041"
                           zFract="0.27519994"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70254"
                           xFract="0.47677509"
                           y3="2.40102"
                           yFract="0.30917871"
                           z3="9.69669"
                           zFract="0.37319937"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69998"
                           xFract="0.47644544"
                           y3="5.88158"
                           yFract="0.75736949"
                           z3="9.80639"
                           zFract="0.37742143"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24164"
                           xFract="0.03111592"
                           y3="2.08094"
                           yFract="0.26796209"
                           z3="9.78634"
                           zFract="0.37664976"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07304"
                           xFract="0.00940534"
                           y3="5.72312"
                           yFract="0.73696464"
                           z3="9.75155"
                           zFract="0.37531078"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97914"
                           xFract="0.25485333"
                           y3="1.9395"
                           yFract="0.2497489"
                           z3="5.65326"
                           zFract="0.21757869"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86572"
                           xFract="0.24024827"
                           y3="5.79866"
                           yFract="0.74669191"
                           z3="5.50668"
                           zFract="0.21193722"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68162"
                           xFract="0.7316207"
                           y3="2.03991"
                           yFract="0.26267867"
                           z3="5.6768"
                           zFract="0.21848468"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67785"
                           xFract="0.73113523"
                           y3="5.70479"
                           yFract="0.73460429"
                           z3="5.78428"
                           zFract="0.22262129"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83256"
                           xFract="0.49351773"
                           y3="3.90297"
                           yFract="0.50258441"
                           z3="5.5777"
                           zFract="0.21467059"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82341"
                           xFract="0.49233949"
                           y3="7.71375"
                           yFract="0.99329754"
                           z3="5.39656"
                           zFract="0.207699"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09904"
                           xFract="0.01275335"
                           y3="3.80992"
                           yFract="0.49060238"
                           z3="5.53231"
                           zFract="0.21292365"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67392"
                           xFract="0.98816864"
                           y3="0.02162"
                           yFract="0.002784"
                           z3="5.45199"
                           zFract="0.20983235"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9388"
                           xFract="0.24965876"
                           y3="2.21605"
                           yFract="0.28536017"
                           z3="8.25398"
                           zFract="0.31767337"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.83138"
                           xFract="0.23582632"
                           y3="5.82995"
                           yFract="0.75072111"
                           z3="8.38724"
                           zFract="0.32280218"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93494"
                           xFract="0.76424064"
                           y3="2.05062"
                           yFract="0.26405779"
                           z3="8.63442"
                           zFract="0.33231547"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82421"
                           xFract="0.74998197"
                           y3="6.3268"
                           yFract="0.81470035"
                           z3="9.44157"
                           zFract="0.36338049"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.82955"
                           xFract="0.49313013"
                           y3="4.10012"
                           yFract="0.52797136"
                           z3="8.20525"
                           zFract="0.31579788"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76021"
                           xFract="0.48420124"
                           y3="0.16591"
                           yFract="0.02136419"
                           z3="8.28713"
                           zFract="0.31894922"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66465"
                           xFract="0.98697494"
                           y3="4.10969"
                           yFract="0.52920369"
                           z3="8.3820"
                           zFract="0.32260051"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17984"
                           xFract="0.02315795"
                           y3="0.23936"
                           yFract="0.03082232"
                           z3="8.31207"
                           zFract="0.31990909"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14877"
                           xFract="0.27669654"
                           y3="1.92843"
                           yFract="0.24832342"
                           z3="11.02551"
                           zFract="0.42434206"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93514"
                           xFract="0.24918746"
                           y3="6.06477"
                           yFract="0.78095882"
                           z3="11.19736"
                           zFract="0.4309561"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92761"
                           xFract="0.50575729"
                           y3="4.15603"
                           yFract="0.53517088"
                           z3="11.10158"
                           zFract="0.42726979"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16834"
                           xFract="0.0216771"
                           y3="4.02646"
                           yFract="0.51848618"
                           z3="11.18169"
                           zFract="0.43035301"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91621"
                           xFract="0.24674985"
                           y3="4.13622"
                           yFract="0.53261995"
                           z3="11.51193"
                           zFract="0.44306305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87607"
                           xFract="0.24158103"
                           y3="4.09606"
                           yFract="0.52744856"
                           z3="6.94999"
                           zFract="0.26748632"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80691"
                           xFract="0.23267532"
                           y3="0.1760"
                           yFract="0.02266347"
                           z3="6.90878"
                           zFract="0.26590026"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87567"
                           xFract="0.75660846"
                           y3="3.84242"
                           yFract="0.4947874"
                           z3="6.83488"
                           zFract="0.26305605"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84012"
                           xFract="0.7520307"
                           y3="0.27535"
                           yFract="0.03545675"
                           z3="7.14695"
                           zFract="0.27506678"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70571"
                           xFract="0.47718329"
                           y3="2.40313"
                           yFract="0.30945041"
                           z3="9.69618"
                           zFract="0.37317974"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69824"
                           xFract="0.47622138"
                           y3="5.88332"
                           yFract="0.75759355"
                           z3="9.80599"
                           zFract="0.37740603"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2434"
                           xFract="0.03134255"
                           y3="2.08086"
                           yFract="0.26795179"
                           z3="9.78829"
                           zFract="0.37672481"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07235"
                           xFract="0.00931649"
                           y3="5.72457"
                           yFract="0.73715136"
                           z3="9.74863"
                           zFract="0.3751984"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98105"
                           xFract="0.25509928"
                           y3="1.94764"
                           yFract="0.25079708"
                           z3="5.65997"
                           zFract="0.21783694"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86348"
                           xFract="0.23995982"
                           y3="5.7945"
                           yFract="0.74615622"
                           z3="5.50242"
                           zFract="0.21177326"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68011"
                           xFract="0.73142625"
                           y3="2.03372"
                           yFract="0.26188158"
                           z3="5.68513"
                           zFract="0.21880528"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67471"
                           xFract="0.7307309"
                           y3="5.70764"
                           yFract="0.73497128"
                           z3="5.7849"
                           zFract="0.22264515"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83537"
                           xFract="0.49387957"
                           y3="3.90609"
                           yFract="0.50298617"
                           z3="5.58039"
                           zFract="0.21477412"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81478"
                           xFract="0.49122821"
                           y3="7.71779"
                           yFract="0.99381777"
                           z3="5.39867"
                           zFract="0.20778021"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0922"
                           xFract="0.01187257"
                           y3="3.80957"
                           yFract="0.49055732"
                           z3="5.53507"
                           zFract="0.21302987"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67226"
                           xFract="0.98795488"
                           y3="0.02473"
                           yFract="0.00318448"
                           z3="5.45083"
                           zFract="0.2097877"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93896"
                           xFract="0.24967936"
                           y3="2.21248"
                           yFract="0.28490046"
                           z3="8.27159"
                           zFract="0.31835113"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8365"
                           xFract="0.23648562"
                           y3="5.83154"
                           yFract="0.75092585"
                           z3="8.38263"
                           zFract="0.32262476"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92824"
                           xFract="0.76337789"
                           y3="2.05012"
                           yFract="0.26399341"
                           z3="8.63317"
                           zFract="0.33226736"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8262"
                           xFract="0.75023822"
                           y3="6.32961"
                           yFract="0.8150622"
                           z3="9.43666"
                           zFract="0.36319152"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83039"
                           xFract="0.4932383"
                           y3="4.0891"
                           yFract="0.52655232"
                           z3="8.19844"
                           zFract="0.31553578"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76752"
                           xFract="0.48514255"
                           y3="0.15993"
                           yFract="0.02059414"
                           z3="8.28153"
                           zFract="0.31873369"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66822"
                           xFract="0.98743465"
                           y3="4.10809"
                           yFract="0.52899766"
                           z3="8.37368"
                           zFract="0.3222803"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16862"
                           xFract="0.02171315"
                           y3="0.23651"
                           yFract="0.03045533"
                           z3="8.31739"
                           zFract="0.32011385"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14074"
                           xFract="0.27566252"
                           y3="1.93289"
                           yFract="0.24889773"
                           z3="11.01699"
                           zFract="0.42401415"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9388"
                           xFract="0.24965876"
                           y3="6.05278"
                           yFract="0.77941487"
                           z3="11.20212"
                           zFract="0.4311393"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93066"
                           xFract="0.50615004"
                           y3="4.15627"
                           yFract="0.53520178"
                           z3="11.10764"
                           zFract="0.42750302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16872"
                           xFract="0.02172603"
                           y3="4.0291"
                           yFract="0.51882614"
                           z3="11.17758"
                           zFract="0.43019482"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91501"
                           xFract="0.24659533"
                           y3="4.14052"
                           yFract="0.53317366"
                           z3="11.5099"
                           zFract="0.44298492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.87953"
                           xFract="0.24202658"
                           y3="4.09528"
                           yFract="0.52734812"
                           z3="6.94901"
                           zFract="0.2674486"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80712"
                           xFract="0.23270236"
                           y3="0.1788"
                           yFract="0.02302403"
                           z3="6.91143"
                           zFract="0.26600225"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87343"
                           xFract="0.75632002"
                           y3="3.84093"
                           yFract="0.49459553"
                           z3="6.83884"
                           zFract="0.26320845"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84074"
                           xFract="0.75211054"
                           y3="0.27125"
                           yFract="0.03492879"
                           z3="7.1435"
                           zFract="0.27493399"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70895"
                           xFract="0.4776005"
                           y3="2.40511"
                           yFract="0.30970537"
                           z3="9.6956"
                           zFract="0.37315742"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6965"
                           xFract="0.47599732"
                           y3="5.88514"
                           yFract="0.75782791"
                           z3="9.8055"
                           zFract="0.37738717"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24506"
                           xFract="0.03155631"
                           y3="2.08079"
                           yFract="0.26794277"
                           z3="9.79021"
                           zFract="0.3767987"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07171"
                           xFract="0.00923408"
                           y3="5.72609"
                           yFract="0.73734709"
                           z3="9.74578"
                           zFract="0.37508871"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98266"
                           xFract="0.2553066"
                           y3="1.95594"
                           yFract="0.25186587"
                           z3="5.66585"
                           zFract="0.21806324"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86102"
                           xFract="0.23964305"
                           y3="5.79079"
                           yFract="0.74567849"
                           z3="5.49811"
                           zFract="0.21160738"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67904"
                           xFract="0.73128847"
                           y3="2.02752"
                           yFract="0.26108321"
                           z3="5.69268"
                           zFract="0.21909586"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67227"
                           xFract="0.7304167"
                           y3="5.71068"
                           yFract="0.73536274"
                           z3="5.7852"
                           zFract="0.2226567"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83802"
                           xFract="0.49422081"
                           y3="3.9091"
                           yFract="0.50337377"
                           z3="5.58249"
                           zFract="0.21485494"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80611"
                           xFract="0.49011177"
                           y3="7.72202"
                           yFract="0.99436246"
                           z3="5.40069"
                           zFract="0.20785795"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08469"
                           xFract="0.01090551"
                           y3="3.80934"
                           yFract="0.4905277"
                           z3="5.53755"
                           zFract="0.21312532"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67075"
                           xFract="0.98776044"
                           y3="0.02785"
                           yFract="0.00358624"
                           z3="5.44954"
                           zFract="0.20973806"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93926"
                           xFract="0.24971799"
                           y3="2.20911"
                           yFract="0.28446651"
                           z3="8.28945"
                           zFract="0.31903851"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84191"
                           xFract="0.23718226"
                           y3="5.8335"
                           yFract="0.75117824"
                           z3="8.37825"
                           zFract="0.32245618"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92077"
                           xFract="0.76241598"
                           y3="2.05013"
                           yFract="0.26399469"
                           z3="8.63218"
                           zFract="0.33222926"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82782"
                           xFract="0.75044683"
                           y3="6.33248"
                           yFract="0.81543176"
                           z3="9.43189"
                           zFract="0.36300794"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8318"
                           xFract="0.49341987"
                           y3="4.0784"
                           yFract="0.52517448"
                           z3="8.19245"
                           zFract="0.31530524"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77437"
                           xFract="0.48602462"
                           y3="0.15387"
                           yFract="0.0198138"
                           z3="8.27659"
                           zFract="0.31854356"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67161"
                           xFract="0.98787118"
                           y3="4.10614"
                           yFract="0.52874656"
                           z3="8.36489"
                           zFract="0.32194199"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15723"
                           xFract="0.02024647"
                           y3="0.23309"
                           yFract="0.03001494"
                           z3="8.3231"
                           zFract="0.32033361"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13303"
                           xFract="0.27466971"
                           y3="1.93741"
                           yFract="0.24947977"
                           z3="11.0089"
                           zFract="0.42370279"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94242"
                           xFract="0.25012491"
                           y3="6.04111"
                           yFract="0.77791213"
                           z3="11.20646"
                           zFract="0.43130634"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93347"
                           xFract="0.50651189"
                           y3="4.15627"
                           yFract="0.53520178"
                           z3="11.11358"
                           zFract="0.42773164"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1681"
                           xFract="0.02164619"
                           y3="4.03162"
                           yFract="0.51915063"
                           z3="11.17339"
                           zFract="0.43003356"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91413"
                           xFract="0.24648201"
                           y3="4.14473"
                           yFract="0.53371578"
                           z3="11.50792"
                           zFract="0.44290872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88302"
                           xFract="0.24247598"
                           y3="4.09442"
                           yFract="0.52723737"
                           z3="6.94795"
                           zFract="0.2674078"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80748"
                           xFract="0.23274872"
                           y3="0.18152"
                           yFract="0.02337428"
                           z3="6.91405"
                           zFract="0.26610308"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.87113"
                           xFract="0.75602385"
                           y3="3.83948"
                           yFract="0.49440882"
                           z3="6.84282"
                           zFract="0.26336163"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8413"
                           xFract="0.75218265"
                           y3="0.26705"
                           yFract="0.03438796"
                           z3="7.14008"
                           zFract="0.27480237"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71225"
                           xFract="0.47802544"
                           y3="2.40697"
                           yFract="0.30994489"
                           z3="9.69495"
                           zFract="0.3731324"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69476"
                           xFract="0.47577326"
                           y3="5.88705"
                           yFract="0.75807386"
                           z3="9.80495"
                           zFract="0.37736601"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24662"
                           xFract="0.03175719"
                           y3="2.08073"
                           yFract="0.26793505"
                           z3="9.79211"
                           zFract="0.37687183"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0711"
                           xFract="0.00915553"
                           y3="5.72767"
                           yFract="0.73755054"
                           z3="9.74301"
                           zFract="0.3749821"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98399"
                           xFract="0.25547786"
                           y3="1.96436"
                           yFract="0.25295011"
                           z3="5.67095"
                           zFract="0.21825953"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85836"
                           xFract="0.23930052"
                           y3="5.78754"
                           yFract="0.74525999"
                           z3="5.49375"
                           zFract="0.21143958"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67839"
                           xFract="0.73120477"
                           y3="2.02136"
                           yFract="0.26028999"
                           z3="5.6994"
                           zFract="0.21935449"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67052"
                           xFract="0.73019135"
                           y3="5.71392"
                           yFract="0.73577996"
                           z3="5.78515"
                           zFract="0.22265478"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84048"
                           xFract="0.49453759"
                           y3="3.91199"
                           yFract="0.50374591"
                           z3="5.5840"
                           zFract="0.21491306"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79744"
                           xFract="0.48899534"
                           y3="7.7264"
                           yFract="0.99492647"
                           z3="5.40261"
                           zFract="0.20793185"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07655"
                           xFract="0.00985732"
                           y3="3.80922"
                           yFract="0.49051225"
                           z3="5.53974"
                           zFract="0.21320961"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66943"
                           xFract="0.98759046"
                           y3="0.03099"
                           yFract="0.00399057"
                           z3="5.44813"
                           zFract="0.20968379"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9397"
                           xFract="0.24977465"
                           y3="2.20593"
                           yFract="0.28405702"
                           z3="8.3074"
                           zFract="0.31972936"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.84761"
                           xFract="0.23791625"
                           y3="5.83584"
                           yFract="0.75147956"
                           z3="8.37415"
                           zFract="0.32229838"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91257"
                           xFract="0.76136007"
                           y3="2.05063"
                           yFract="0.26405908"
                           z3="8.63146"
                           zFract="0.33220155"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82905"
                           xFract="0.75060522"
                           y3="6.33538"
                           yFract="0.8158052"
                           z3="9.42728"
                           zFract="0.36283051"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83379"
                           xFract="0.49367612"
                           y3="4.06808"
                           yFract="0.52384558"
                           z3="8.1873"
                           zFract="0.31510703"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78073"
                           xFract="0.4868436"
                           y3="0.14773"
                           yFract="0.01902315"
                           z3="8.27234"
                           zFract="0.31837999"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67483"
                           xFract="0.98828582"
                           y3="4.10388"
                           yFract="0.52845554"
                           z3="8.35569"
                           zFract="0.32158791"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14576"
                           xFract="0.01876948"
                           y3="0.22911"
                           yFract="0.02950243"
                           z3="8.32912"
                           zFract="0.3205653"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12569"
                           xFract="0.27372454"
                           y3="1.94197"
                           yFract="0.25006696"
                           z3="11.00129"
                           zFract="0.4234099"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94599"
                           xFract="0.25058461"
                           y3="6.02989"
                           yFract="0.77646733"
                           z3="11.21037"
                           zFract="0.43145682"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93603"
                           xFract="0.50684154"
                           y3="4.15606"
                           yFract="0.53517474"
                           z3="11.11936"
                           zFract="0.42795409"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16645"
                           xFract="0.02143372"
                           y3="4.03404"
                           yFract="0.51946226"
                           z3="11.16913"
                           zFract="0.42986961"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91357"
                           xFract="0.2464099"
                           y3="4.14883"
                           yFract="0.53424374"
                           z3="11.50598"
                           zFract="0.44283405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.88654"
                           xFract="0.24292925"
                           y3="4.09348"
                           yFract="0.52711633"
                           z3="6.94682"
                           zFract="0.26736431"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80796"
                           xFract="0.23281053"
                           y3="0.18415"
                           yFract="0.02371295"
                           z3="6.91666"
                           zFract="0.26620354"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86876"
                           xFract="0.75571866"
                           y3="3.83808"
                           yFract="0.49422854"
                           z3="6.84682"
                           zFract="0.26351558"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84179"
                           xFract="0.75224574"
                           y3="0.26274"
                           yFract="0.03383296"
                           z3="7.1367"
                           zFract="0.27467228"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71563"
                           xFract="0.47846069"
                           y3="2.4087"
                           yFract="0.31016766"
                           z3="9.69422"
                           zFract="0.37310431"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69304"
                           xFract="0.47555178"
                           y3="5.88903"
                           yFract="0.75832883"
                           z3="9.80432"
                           zFract="0.37734176"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24806"
                           xFract="0.03194262"
                           y3="2.08069"
                           yFract="0.2679299"
                           z3="9.79398"
                           zFract="0.3769438"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07055"
                           xFract="0.0090847"
                           y3="5.72931"
                           yFract="0.73776172"
                           z3="9.74031"
                           zFract="0.37487819"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98501"
                           xFract="0.25560921"
                           y3="1.97288"
                           yFract="0.25404723"
                           z3="5.67528"
                           zFract="0.21842618"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8555"
                           xFract="0.23893224"
                           y3="5.78474"
                           yFract="0.74489943"
                           z3="5.48939"
                           zFract="0.21127177"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67816"
                           xFract="0.73117515"
                           y3="2.01529"
                           yFract="0.25950836"
                           z3="5.70525"
                           zFract="0.21957964"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66945"
                           xFract="0.73005357"
                           y3="5.71735"
                           yFract="0.73622164"
                           z3="5.78477"
                           zFract="0.22264015"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84276"
                           xFract="0.49483118"
                           y3="3.91477"
                           yFract="0.50410389"
                           z3="5.58488"
                           zFract="0.21494693"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78874"
                           xFract="0.48787504"
                           y3="7.73092"
                           yFract="0.99550851"
                           z3="5.40443"
                           zFract="0.20800189"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06782"
                           xFract="0.00873316"
                           y3="3.80922"
                           yFract="0.49051225"
                           z3="5.54164"
                           zFract="0.21328274"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66832"
                           xFract="0.98744753"
                           y3="0.03413"
                           yFract="0.00439491"
                           z3="5.44662"
                           zFract="0.20962567"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94029"
                           xFract="0.24985063"
                           y3="2.20296"
                           yFract="0.28367457"
                           z3="8.32534"
                           zFract="0.32041982"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85356"
                           xFract="0.23868243"
                           y3="5.83855"
                           yFract="0.75182853"
                           z3="8.37033"
                           zFract="0.32215136"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.9037"
                           xFract="0.76021788"
                           y3="2.05164"
                           yFract="0.26418914"
                           z3="8.63102"
                           zFract="0.33218462"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82987"
                           xFract="0.75071081"
                           y3="6.33828"
                           yFract="0.81617863"
                           z3="9.42284"
                           zFract="0.36265963"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83631"
                           xFract="0.49400062"
                           y3="4.05821"
                           yFract="0.52257462"
                           z3="8.18305"
                           zFract="0.31494346"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7865"
                           xFract="0.4875866"
                           y3="0.14153"
                           yFract="0.01822478"
                           z3="8.26879"
                           zFract="0.31824336"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67789"
                           xFract="0.98867985"
                           y3="4.10136"
                           yFract="0.52813104"
                           z3="8.34616"
                           zFract="0.32122112"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13431"
                           xFract="0.01729506"
                           y3="0.22457"
                           yFract="0.02891782"
                           z3="8.3354"
                           zFract="0.320807"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11878"
                           xFract="0.27283474"
                           y3="1.94656"
                           yFract="0.25065801"
                           z3="10.99423"
                           zFract="0.42313818"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94949"
                           xFract="0.25103531"
                           y3="6.01923"
                           yFract="0.77509465"
                           z3="11.21383"
                           zFract="0.43158999"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93834"
                           xFract="0.50713899"
                           y3="4.15567"
                           yFract="0.53512452"
                           z3="11.12496"
                           zFract="0.42816962"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1638"
                           xFract="0.02109248"
                           y3="4.03636"
                           yFract="0.519761"
                           z3="11.16482"
                           zFract="0.42970372"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91334"
                           xFract="0.24638028"
                           y3="4.15279"
                           yFract="0.53475366"
                           z3="11.5041"
                           zFract="0.44276169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89007"
                           xFract="0.24338381"
                           y3="4.09245"
                           yFract="0.5269837"
                           z3="6.9456"
                           zFract="0.26731736"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80856"
                           xFract="0.23288779"
                           y3="0.18671"
                           yFract="0.0240426"
                           z3="6.91924"
                           zFract="0.26630283"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86634"
                           xFract="0.75540704"
                           y3="3.83673"
                           yFract="0.4940547"
                           z3="6.85083"
                           zFract="0.26366992"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8422"
                           xFract="0.75229854"
                           y3="0.25833"
                           yFract="0.03326509"
                           z3="7.13336"
                           zFract="0.27454373"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71906"
                           xFract="0.47890237"
                           y3="2.4103"
                           yFract="0.31037369"
                           z3="9.69345"
                           zFract="0.37307467"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69133"
                           xFract="0.47533158"
                           y3="5.89107"
                           yFract="0.75859152"
                           z3="9.80362"
                           zFract="0.37731482"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24938"
                           xFract="0.0321126"
                           y3="2.08065"
                           yFract="0.26792475"
                           z3="9.79583"
                           zFract="0.377015"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07004"
                           xFract="0.00901903"
                           y3="5.7310"
                           yFract="0.73797935"
                           z3="9.73768"
                           zFract="0.37477697"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98573"
                           xFract="0.25570192"
                           y3="1.98145"
                           yFract="0.25515079"
                           z3="5.67885"
                           zFract="0.21856358"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85245"
                           xFract="0.23853949"
                           y3="5.7824"
                           yFract="0.74459811"
                           z3="5.48504"
                           zFract="0.21110435"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6783"
                           xFract="0.73119318"
                           y3="2.00935"
                           yFract="0.25874346"
                           z3="5.7102"
                           zFract="0.21977015"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66903"
                           xFract="0.72999948"
                           y3="5.72097"
                           yFract="0.73668778"
                           z3="5.78406"
                           zFract="0.22261283"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84484"
                           xFract="0.49509902"
                           y3="3.91742"
                           yFract="0.50444513"
                           z3="5.58514"
                           zFract="0.21495693"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78003"
                           xFract="0.48675346"
                           y3="7.73553"
                           yFract="0.99610214"
                           z3="5.40612"
                           zFract="0.20806694"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05854"
                           xFract="0.00753818"
                           y3="3.80935"
                           yFract="0.49052899"
                           z3="5.54324"
                           zFract="0.21334432"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66747"
                           xFract="0.98733807"
                           y3="0.03728"
                           yFract="0.00480054"
                           z3="5.44502"
                           zFract="0.20956409"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94103"
                           xFract="0.24994592"
                           y3="2.2002"
                           yFract="0.28331917"
                           z3="8.34311"
                           zFract="0.32110374"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85973"
                           xFract="0.23947694"
                           y3="5.84161"
                           yFract="0.75222257"
                           z3="8.36683"
                           zFract="0.32201666"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.89421"
                           xFract="0.75899585"
                           y3="2.05316"
                           yFract="0.26438487"
                           z3="8.63086"
                           zFract="0.33217846"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83029"
                           xFract="0.75076489"
                           y3="6.34114"
                           yFract="0.81654691"
                           z3="9.41859"
                           zFract="0.36249606"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.83933"
                           xFract="0.4943895"
                           y3="4.04885"
                           yFract="0.52136934"
                           z3="8.17968"
                           zFract="0.31481376"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79167"
                           xFract="0.48825234"
                           y3="0.13527"
                           yFract="0.01741868"
                           z3="8.26594"
                           zFract="0.31813367"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68079"
                           xFract="0.98905328"
                           y3="4.09864"
                           yFract="0.52778078"
                           z3="8.33635"
                           zFract="0.32084356"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1230"
                           xFract="0.01583868"
                           y3="0.21951"
                           yFract="0.02826624"
                           z3="8.3419"
                           zFract="0.32105717"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11232"
                           xFract="0.27200288"
                           y3="1.95117"
                           yFract="0.25125164"
                           z3="10.98778"
                           zFract="0.42288993"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95293"
                           xFract="0.25147828"
                           y3="6.00924"
                           yFract="0.77380824"
                           z3="11.2168"
                           zFract="0.43170429"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94042"
                           xFract="0.50740684"
                           y3="4.1551"
                           yFract="0.53505112"
                           z3="11.13033"
                           zFract="0.4283763"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16015"
                           xFract="0.02062247"
                           y3="4.03858"
                           yFract="0.52004687"
                           z3="11.16045"
                           zFract="0.42953554"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91341"
                           xFract="0.2463893"
                           y3="4.15659"
                           yFract="0.53524299"
                           z3="11.50226"
                           zFract="0.44269088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89361"
                           xFract="0.24383966"
                           y3="4.09135"
                           yFract="0.52684205"
                           z3="6.94431"
                           zFract="0.26726771"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.80929"
                           xFract="0.23298179"
                           y3="0.18918"
                           yFract="0.02436066"
                           z3="6.92179"
                           zFract="0.26640098"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86386"
                           xFract="0.75508769"
                           y3="3.83544"
                           yFract="0.49388859"
                           z3="6.85484"
                           zFract="0.26382425"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84255"
                           xFract="0.75234361"
                           y3="0.25383"
                           yFract="0.03268562"
                           z3="7.13006"
                           zFract="0.27441673"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72256"
                           xFract="0.47935306"
                           y3="2.41176"
                           yFract="0.31056169"
                           z3="9.69262"
                           zFract="0.37304273"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68965"
                           xFract="0.47511525"
                           y3="5.89318"
                           yFract="0.75886322"
                           z3="9.80285"
                           zFract="0.37728518"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25057"
                           xFract="0.03226583"
                           y3="2.08063"
                           yFract="0.26792217"
                           z3="9.79765"
                           zFract="0.37708505"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06957"
                           xFract="0.00895851"
                           y3="5.73274"
                           yFract="0.7382034"
                           z3="9.73511"
                           zFract="0.37467805"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98617"
                           xFract="0.25575858"
                           y3="1.99005"
                           yFract="0.25625821"
                           z3="5.68172"
                           zFract="0.21867404"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84924"
                           xFract="0.23812614"
                           y3="5.78049"
                           yFract="0.74435216"
                           z3="5.48071"
                           zFract="0.2109377"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6788"
                           xFract="0.73125757"
                           y3="2.00358"
                           yFract="0.25800046"
                           z3="5.71423"
                           zFract="0.21992526"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.66925"
                           xFract="0.73002781"
                           y3="5.72478"
                           yFract="0.7371784"
                           z3="5.78303"
                           zFract="0.22257318"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84672"
                           xFract="0.49534111"
                           y3="3.91993"
                           yFract="0.50476834"
                           z3="5.58477"
                           zFract="0.21494269"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77132"
                           xFract="0.48563187"
                           y3="7.74025"
                           yFract="0.99670993"
                           z3="5.40768"
                           zFract="0.20812698"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04879"
                           xFract="0.00628268"
                           y3="3.80959"
                           yFract="0.49055989"
                           z3="5.5445"
                           zFract="0.21339281"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66687"
                           xFract="0.98726081"
                           y3="0.04043"
                           yFract="0.00520616"
                           z3="5.44335"
                           zFract="0.20949982"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94192"
                           xFract="0.25006052"
                           y3="2.19765"
                           yFract="0.28299081"
                           z3="8.36054"
                           zFract="0.32177457"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86608"
                           xFract="0.24029463"
                           y3="5.84503"
                           yFract="0.75266296"
                           z3="8.36366"
                           zFract="0.32189465"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.88413"
                           xFract="0.75769785"
                           y3="2.05518"
                           yFract="0.26464498"
                           z3="8.63095"
                           zFract="0.33218192"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83029"
                           xFract="0.75076489"
                           y3="6.34394"
                           yFract="0.81690747"
                           z3="9.41452"
                           zFract="0.36233941"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84282"
                           xFract="0.49483891"
                           y3="4.04004"
                           yFract="0.52023488"
                           z3="8.17718"
                           zFract="0.31471754"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79619"
                           xFract="0.48883438"
                           y3="0.12896"
                           yFract="0.01660614"
                           z3="8.26382"
                           zFract="0.31805208"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68356"
                           xFract="0.98940998"
                           y3="4.09574"
                           yFract="0.52740735"
                           z3="8.32632"
                           zFract="0.32045754"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11192"
                           xFract="0.01441191"
                           y3="0.21391"
                           yFract="0.02754513"
                           z3="8.34858"
                           zFract="0.32131426"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10634"
                           xFract="0.27123284"
                           y3="1.9558"
                           yFract="0.25184785"
                           z3="10.98202"
                           zFract="0.42266825"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95627"
                           xFract="0.25190837"
                           y3="6.00001"
                           yFract="0.77261969"
                           z3="11.21927"
                           zFract="0.43179936"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94225"
                           xFract="0.50764248"
                           y3="4.1544"
                           yFract="0.53496098"
                           z3="11.13544"
                           zFract="0.42857297"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15554"
                           xFract="0.02002884"
                           y3="4.04071"
                           yFract="0.52032115"
                           z3="11.15603"
                           zFract="0.42936542"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91378"
                           xFract="0.24643694"
                           y3="4.1602"
                           yFract="0.53570785"
                           z3="11.50049"
                           zFract="0.44262276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.89715"
                           xFract="0.2442955"
                           y3="4.09017"
                           yFract="0.5266901"
                           z3="6.94295"
                           zFract="0.26721537"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81013"
                           xFract="0.23308996"
                           y3="0.19158"
                           yFract="0.02466971"
                           z3="6.92433"
                           zFract="0.26649873"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86134"
                           xFract="0.75476319"
                           y3="3.83419"
                           yFract="0.49372763"
                           z3="6.85886"
                           zFract="0.26397897"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84283"
                           xFract="0.75237966"
                           y3="0.24924"
                           yFract="0.03209457"
                           z3="7.12681"
                           zFract="0.27429164"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72612"
                           xFract="0.47981148"
                           y3="2.4131"
                           yFract="0.31073425"
                           z3="9.69175"
                           zFract="0.37300924"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68801"
                           xFract="0.47490407"
                           y3="5.89535"
                           yFract="0.75914265"
                           z3="9.80202"
                           zFract="0.37725324"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25162"
                           xFract="0.03240104"
                           y3="2.08061"
                           yFract="0.2679196"
                           z3="9.79944"
                           zFract="0.37715394"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06914"
                           xFract="0.00890314"
                           y3="5.73451"
                           yFract="0.73843133"
                           z3="9.7326"
                           zFract="0.37458145"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98628"
                           xFract="0.25577275"
                           y3="1.99866"
                           yFract="0.25736692"
                           z3="5.68393"
                           zFract="0.21875909"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84587"
                           xFract="0.23769219"
                           y3="5.77903"
                           yFract="0.74416416"
                           z3="5.47647"
                           zFract="0.21077452"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67964"
                           xFract="0.73136573"
                           y3="1.99803"
                           yFract="0.25728579"
                           z3="5.71732"
                           zFract="0.22004418"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67009"
                           xFract="0.73013598"
                           y3="5.72877"
                           yFract="0.73769219"
                           z3="5.7817"
                           zFract="0.222522"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84839"
                           xFract="0.49555616"
                           y3="3.92229"
                           yFract="0.50507224"
                           z3="5.58377"
                           zFract="0.21490421"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76259"
                           xFract="0.48450771"
                           y3="7.74505"
                           yFract="0.99732803"
                           z3="5.40909"
                           zFract="0.20818124"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03863"
                           xFract="0.00497437"
                           y3="3.80993"
                           yFract="0.49060367"
                           z3="5.54543"
                           zFract="0.2134286"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66656"
                           xFract="0.98722089"
                           y3="0.04359"
                           yFract="0.00561307"
                           z3="5.44163"
                           zFract="0.20943362"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94296"
                           xFract="0.25019444"
                           y3="2.19529"
                           yFract="0.28268691"
                           z3="8.37751"
                           zFract="0.3224277"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87257"
                           xFract="0.24113034"
                           y3="5.84879"
                           yFract="0.75314713"
                           z3="8.36082"
                           zFract="0.32178535"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.87349"
                           xFract="0.75632774"
                           y3="2.05769"
                           yFract="0.26496819"
                           z3="8.6313"
                           zFract="0.33219539"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82988"
                           xFract="0.7507121"
                           y3="6.34664"
                           yFract="0.81725514"
                           z3="9.41067"
                           zFract="0.36219124"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.84674"
                           xFract="0.49534369"
                           y3="4.03183"
                           yFract="0.51917768"
                           z3="8.17553"
                           zFract="0.31465404"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80003"
                           xFract="0.48932885"
                           y3="0.1226"
                           yFract="0.01578717"
                           z3="8.26239"
                           zFract="0.31799704"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6862"
                           xFract="0.98974993"
                           y3="4.09274"
                           yFract="0.52702104"
                           z3="8.31615"
                           zFract="0.32006612"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10116"
                           xFract="0.01302635"
                           y3="0.2078"
                           yFract="0.02675835"
                           z3="8.35539"
                           zFract="0.32157636"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10091"
                           xFract="0.27053362"
                           y3="1.96041"
                           yFract="0.25244147"
                           z3="10.97702"
                           zFract="0.42247581"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95952"
                           xFract="0.25232687"
                           y3="5.99164"
                           yFract="0.77154189"
                           z3="11.22122"
                           zFract="0.43187441"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94384"
                           xFract="0.50784723"
                           y3="4.15358"
                           yFract="0.53485539"
                           z3="11.14024"
                           zFract="0.42875771"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15002"
                           xFract="0.01931804"
                           y3="4.04276"
                           yFract="0.52058513"
                           z3="11.15156"
                           zFract="0.42919338"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91444"
                           xFract="0.24652193"
                           y3="4.1636"
                           yFract="0.53614566"
                           z3="11.49878"
                           zFract="0.44255694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90069"
                           xFract="0.24475135"
                           y3="4.08892"
                           yFract="0.52652914"
                           z3="6.94151"
                           zFract="0.26715995"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81109"
                           xFract="0.23321358"
                           y3="0.19389"
                           yFract="0.02496716"
                           z3="6.92684"
                           zFract="0.26659534"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85878"
                           xFract="0.75443354"
                           y3="3.83299"
                           yFract="0.4935731"
                           z3="6.86286"
                           zFract="0.26413292"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84304"
                           xFract="0.75240671"
                           y3="0.24457"
                           yFract="0.03149321"
                           z3="7.1236"
                           zFract="0.2741681"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72975"
                           xFract="0.48027892"
                           y3="2.41429"
                           yFract="0.31088748"
                           z3="9.69084"
                           zFract="0.37297422"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68639"
                           xFract="0.47469546"
                           y3="5.89757"
                           yFract="0.75942852"
                           z3="9.80113"
                           zFract="0.37721899"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25252"
                           xFract="0.03251693"
                           y3="2.08061"
                           yFract="0.2679196"
                           z3="9.80121"
                           zFract="0.37722206"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06876"
                           xFract="0.00885421"
                           y3="5.73633"
                           yFract="0.73866569"
                           z3="9.73015"
                           zFract="0.37448716"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98606"
                           xFract="0.25574442"
                           y3="2.00724"
                           yFract="0.25847176"
                           z3="5.6855"
                           zFract="0.21881952"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84237"
                           xFract="0.23724149"
                           y3="5.77802"
                           yFract="0.7440341"
                           z3="5.47234"
                           zFract="0.21061557"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68079"
                           xFract="0.73151382"
                           y3="1.99274"
                           yFract="0.2566046"
                           z3="5.71947"
                           zFract="0.22012693"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67153"
                           xFract="0.73032141"
                           y3="5.73292"
                           yFract="0.73822658"
                           z3="5.78007"
                           zFract="0.22245926"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84985"
                           xFract="0.49574416"
                           y3="3.92451"
                           yFract="0.50535811"
                           z3="5.58217"
                           zFract="0.21484263"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75387"
                           xFract="0.48338484"
                           y3="7.74992"
                           yFract="0.99795514"
                           z3="5.41036"
                           zFract="0.20823012"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02811"
                           xFract="0.00361972"
                           y3="3.81038"
                           yFract="0.49066162"
                           z3="5.54602"
                           zFract="0.21345131"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66656"
                           xFract="0.98722089"
                           y3="0.04674"
                           yFract="0.0060187"
                           z3="5.43989"
                           zFract="0.20936665"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94415"
                           xFract="0.25034768"
                           y3="2.19312"
                           yFract="0.28240748"
                           z3="8.39387"
                           zFract="0.32305735"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87917"
                           xFract="0.24198022"
                           y3="5.85285"
                           yFract="0.75366994"
                           z3="8.35833"
                           zFract="0.32168952"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86235"
                           xFract="0.75489325"
                           y3="2.06068"
                           yFract="0.26535322"
                           z3="8.63189"
                           zFract="0.3322181"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82906"
                           xFract="0.75060651"
                           y3="6.34921"
                           yFract="0.81758608"
                           z3="9.40703"
                           zFract="0.36205114"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85105"
                           xFract="0.49589868"
                           y3="4.02426"
                           yFract="0.51820289"
                           z3="8.1747"
                           zFract="0.31462209"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80317"
                           xFract="0.48973319"
                           y3="0.1162"
                           yFract="0.01496304"
                           z3="8.26166"
                           zFract="0.31796895"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68871"
                           xFract="0.99007314"
                           y3="4.08969"
                           yFract="0.52662829"
                           z3="8.30591"
                           zFract="0.31967201"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09075"
                           xFract="0.01168585"
                           y3="0.2012"
                           yFract="0.02590847"
                           z3="8.36229"
                           zFract="0.32184192"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09603"
                           xFract="0.26990523"
                           y3="1.96502"
                           yFract="0.2530351"
                           z3="10.97282"
                           zFract="0.42231416"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96265"
                           xFract="0.25272992"
                           y3="5.98423"
                           yFract="0.77058771"
                           z3="11.22265"
                           zFract="0.43192945"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94519"
                           xFract="0.50802107"
                           y3="4.15266"
                           yFract="0.53473692"
                           z3="11.14471"
                           zFract="0.42892975"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14363"
                           xFract="0.0184952"
                           y3="4.04477"
                           yFract="0.52084396"
                           z3="11.14704"
                           zFract="0.42901942"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91537"
                           xFract="0.24664169"
                           y3="4.16677"
                           yFract="0.53655386"
                           z3="11.49712"
                           zFract="0.44249305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90422"
                           xFract="0.2452059"
                           y3="4.08759"
                           yFract="0.52635788"
                           z3="6.93999"
                           zFract="0.26710144"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81215"
                           xFract="0.23335007"
                           y3="0.19613"
                           yFract="0.02525561"
                           z3="6.92932"
                           zFract="0.26669079"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85617"
                           xFract="0.75409745"
                           y3="3.83183"
                           yFract="0.49342373"
                           z3="6.86686"
                           zFract="0.26428687"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84318"
                           xFract="0.75242473"
                           y3="0.2398"
                           yFract="0.03087898"
                           z3="7.12045"
                           zFract="0.27404686"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73343"
                           xFract="0.48075279"
                           y3="2.41536"
                           yFract="0.31102526"
                           z3="9.68991"
                           zFract="0.37293843"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68482"
                           xFract="0.47449329"
                           y3="5.89985"
                           yFract="0.75972211"
                           z3="9.80018"
                           zFract="0.37718242"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25328"
                           xFract="0.0326148"
                           y3="2.08062"
                           yFract="0.26792088"
                           z3="9.80295"
                           zFract="0.37728903"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06841"
                           xFract="0.00880914"
                           y3="5.73817"
                           yFract="0.73890262"
                           z3="9.72776"
                           zFract="0.37439517"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98549"
                           xFract="0.25567102"
                           y3="2.01575"
                           yFract="0.25956759"
                           z3="5.68649"
                           zFract="0.21885762"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83873"
                           xFract="0.23677277"
                           y3="5.77742"
                           yFract="0.74395684"
                           z3="5.46834"
                           zFract="0.21046162"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68223"
                           xFract="0.73169925"
                           y3="1.98775"
                           yFract="0.25596204"
                           z3="5.72069"
                           zFract="0.22017389"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67354"
                           xFract="0.73058024"
                           y3="5.73725"
                           yFract="0.73878416"
                           z3="5.77814"
                           zFract="0.22238498"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85111"
                           xFract="0.49590641"
                           y3="3.92657"
                           yFract="0.50562337"
                           z3="5.57996"
                           zFract="0.21475757"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74512"
                           xFract="0.48225811"
                           y3="7.75484"
                           yFract="0.99858868"
                           z3="5.41151"
                           zFract="0.20827438"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01728"
                           xFract="0.00222514"
                           y3="3.81093"
                           yFract="0.49073244"
                           z3="5.54625"
                           zFract="0.21346016"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6669"
                           xFract="0.98726467"
                           y3="0.04989"
                           yFract="0.00642432"
                           z3="5.43813"
                           zFract="0.20929892"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94549"
                           xFract="0.25052023"
                           y3="2.19114"
                           yFract="0.28215251"
                           z3="8.40947"
                           zFract="0.32365776"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88586"
                           xFract="0.24284169"
                           y3="5.85719"
                           yFract="0.7542288"
                           z3="8.35618"
                           zFract="0.32160677"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85076"
                           xFract="0.75340081"
                           y3="2.06413"
                           yFract="0.26579747"
                           z3="8.6327"
                           zFract="0.33224927"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82784"
                           xFract="0.75044941"
                           y3="6.35161"
                           yFract="0.81789513"
                           z3="9.40363"
                           zFract="0.36192029"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85572"
                           xFract="0.49650004"
                           y3="4.01735"
                           yFract="0.51731309"
                           z3="8.17467"
                           zFract="0.31462094"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.8056"
                           xFract="0.4900461"
                           y3="0.10978"
                           yFract="0.01413634"
                           z3="8.26159"
                           zFract="0.31796625"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69112"
                           xFract="0.99038348"
                           y3="4.08661"
                           yFract="0.52623168"
                           z3="8.29565"
                           zFract="0.31927713"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08077"
                           xFract="0.01040073"
                           y3="0.19415"
                           yFract="0.02500064"
                           z3="8.36927"
                           zFract="0.32211057"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09174"
                           xFract="0.2693528"
                           y3="1.96963"
                           yFract="0.25362873"
                           z3="10.96949"
                           zFract="0.422186"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96566"
                           xFract="0.25311752"
                           y3="5.97784"
                           yFract="0.76976487"
                           z3="11.22358"
                           zFract="0.43196524"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94631"
                           xFract="0.50816529"
                           y3="4.15165"
                           yFract="0.53460687"
                           z3="11.1488"
                           zFract="0.42908716"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13646"
                           xFract="0.01757192"
                           y3="4.04674"
                           yFract="0.52109763"
                           z3="11.14245"
                           zFract="0.42884276"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91655"
                           xFract="0.24679363"
                           y3="4.16968"
                           yFract="0.53692858"
                           z3="11.49552"
                           zFract="0.44243147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.304">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90775"
                           xFract="0.24566046"
                           y3="4.08618"
                           yFract="0.52617631"
                           z3="6.9384"
                           zFract="0.26704025"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81332"
                           xFract="0.23350073"
                           y3="0.1983"
                           yFract="0.02553504"
                           z3="6.93179"
                           zFract="0.26678585"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85352"
                           xFract="0.75375621"
                           y3="3.83071"
                           yFract="0.49327951"
                           z3="6.87085"
                           zFract="0.26444043"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84324"
                           xFract="0.75243246"
                           y3="0.23495"
                           yFract="0.03025445"
                           z3="7.11734"
                           zFract="0.27392717"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73719"
                           xFract="0.48123696"
                           y3="2.41628"
                           yFract="0.31114373"
                           z3="9.68897"
                           zFract="0.37290225"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68329"
                           xFract="0.47429627"
                           y3="5.90217"
                           yFract="0.76002086"
                           z3="9.79917"
                           zFract="0.37714355"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25387"
                           xFract="0.03269077"
                           y3="2.08064"
                           yFract="0.26792346"
                           z3="9.80467"
                           zFract="0.37735523"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06809"
                           xFract="0.00876793"
                           y3="5.74005"
                           yFract="0.73914471"
                           z3="9.72541"
                           zFract="0.37430473"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98458"
                           xFract="0.25555384"
                           y3="2.02418"
                           yFract="0.26065312"
                           z3="5.68693"
                           zFract="0.21887455"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83499"
                           xFract="0.23629117"
                           y3="5.77723"
                           yFract="0.74393237"
                           z3="5.46449"
                           zFract="0.21031344"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68393"
                           xFract="0.73191815"
                           y3="1.98308"
                           yFract="0.25536068"
                           z3="5.72099"
                           zFract="0.22018543"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67611"
                           xFract="0.73091117"
                           y3="5.74172"
                           yFract="0.73935976"
                           z3="5.77592"
                           zFract="0.22229954"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85215"
                           xFract="0.49604033"
                           y3="3.92849"
                           yFract="0.50587061"
                           z3="5.57717"
                           zFract="0.21465019"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73635"
                           xFract="0.4811288"
                           y3="7.7598"
                           yFract="0.99922738"
                           z3="5.41253"
                           zFract="0.20831364"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0062"
                           xFract="0.00079837"
                           y3="3.81157"
                           yFract="0.49081485"
                           z3="5.54613"
                           zFract="0.21345554"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66759"
                           xFract="0.98735352"
                           y3="0.05302"
                           yFract="0.00682737"
                           z3="5.4364"
                           zFract="0.20923233"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94699"
                           xFract="0.25071338"
                           y3="2.18935"
                           yFract="0.28192202"
                           z3="8.42421"
                           zFract="0.32422506"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89259"
                           xFract="0.24370831"
                           y3="5.86178"
                           yFract="0.75481985"
                           z3="8.35434"
                           zFract="0.32153595"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83878"
                           xFract="0.75185815"
                           y3="2.06802"
                           yFract="0.26629839"
                           z3="8.63374"
                           zFract="0.3322893"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82626"
                           xFract="0.75024595"
                           y3="6.35382"
                           yFract="0.81817971"
                           z3="9.40047"
                           zFract="0.36179867"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86069"
                           xFract="0.49714002"
                           y3="4.01117"
                           yFract="0.51651729"
                           z3="8.17539"
                           zFract="0.31464865"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.8073"
                           xFract="0.49026501"
                           y3="0.10335"
                           yFract="0.01330835"
                           z3="8.2622"
                           zFract="0.31798973"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69345"
                           xFract="0.99068351"
                           y3="4.08354"
                           yFract="0.52583636"
                           z3="8.28539"
                           zFract="0.31888225"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07125"
                           xFract="0.00917484"
                           y3="0.18665"
                           yFract="0.02403487"
                           z3="8.3763"
                           zFract="0.32238113"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08807"
                           xFract="0.26888022"
                           y3="1.97422"
                           yFract="0.25421978"
                           z3="10.96706"
                           zFract="0.42209248"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96853"
                           xFract="0.25348708"
                           y3="5.97257"
                           yFract="0.76908625"
                           z3="11.22399"
                           zFract="0.43198102"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94721"
                           xFract="0.50828118"
                           y3="4.15059"
                           yFract="0.53447037"
                           z3="11.15249"
                           zFract="0.42922918"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1286"
                           xFract="0.01655979"
                           y3="4.0487"
                           yFract="0.52135002"
                           z3="11.1378"
                           zFract="0.4286638"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91796"
                           xFract="0.2469752"
                           y3="4.17231"
                           yFract="0.53726725"
                           z3="11.49398"
                           zFract="0.4423722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O1OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s9;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91125"
                           xFract="0.24611115"
                           y3="4.08471"
                           yFract="0.52598702"
                           z3="6.93673"
                           zFract="0.26697598"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81459"
                           xFract="0.23366427"
                           y3="0.20038"
                           yFract="0.02580288"
                           z3="6.93423"
                           zFract="0.26687976"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85083"
                           xFract="0.75340982"
                           y3="3.82964"
                           yFract="0.49314172"
                           z3="6.87481"
                           zFract="0.26459284"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84324"
                           xFract="0.75243246"
                           y3="0.23001"
                           yFract="0.02961833"
                           z3="7.11428"
                           zFract="0.2738094"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74101"
                           xFract="0.48172886"
                           y3="2.41707"
                           yFract="0.31124546"
                           z3="9.68801"
                           zFract="0.3728653"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6818"
                           xFract="0.47410441"
                           y3="5.90454"
                           yFract="0.76032604"
                           z3="9.79811"
                           zFract="0.37710275"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25431"
                           xFract="0.03274743"
                           y3="2.08067"
                           yFract="0.26792732"
                           z3="9.80637"
                           zFract="0.37742066"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06781"
                           xFract="0.00873188"
                           y3="5.74195"
                           yFract="0.73938937"
                           z3="9.7231"
                           zFract="0.37421582"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98333"
                           xFract="0.25539288"
                           y3="2.03249"
                           yFract="0.2617232"
                           z3="5.68687"
                           zFract="0.21887225"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83115"
                           xFract="0.2357967"
                           y3="5.77742"
                           yFract="0.74395684"
                           z3="5.4608"
                           zFract="0.21017142"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68587"
                           xFract="0.73216797"
                           y3="1.97875"
                           yFract="0.25480311"
                           z3="5.72038"
                           zFract="0.22016195"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67923"
                           xFract="0.73131294"
                           y3="5.74634"
                           yFract="0.73995467"
                           z3="5.77342"
                           zFract="0.22220332"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85299"
                           xFract="0.4961485"
                           y3="3.93026"
                           yFract="0.50609853"
                           z3="5.5738"
                           zFract="0.21452049"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.72755"
                           xFract="0.47999562"
                           y3="7.7648"
                           yFract="0.99987123"
                           z3="5.41346"
                           zFract="0.20834943"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76072"
                           xFract="0.99934585"
                           y3="3.81228"
                           yFract="0.49090628"
                           z3="5.54564"
                           zFract="0.21343668"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66866"
                           xFract="0.98749131"
                           y3="0.05614"
                           yFract="0.00722913"
                           z3="5.43472"
                           zFract="0.20916767"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94865"
                           xFract="0.25092714"
                           y3="2.18776"
                           yFract="0.28171727"
                           z3="8.43797"
                           zFract="0.32475464"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89933"
                           xFract="0.24457622"
                           y3="5.86657"
                           yFract="0.75543666"
                           z3="8.35281"
                           zFract="0.32147707"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82647"
                           xFract="0.75027299"
                           y3="2.0723"
                           yFract="0.26684952"
                           z3="8.63498"
                           zFract="0.33233703"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82432"
                           xFract="0.74999614"
                           y3="6.35582"
                           yFract="0.81843725"
                           z3="9.39755"
                           zFract="0.36168628"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86593"
                           xFract="0.49781478"
                           y3="4.00574"
                           yFract="0.51581807"
                           z3="8.17681"
                           zFract="0.3147033"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80828"
                           xFract="0.4903912"
                           y3="0.09692"
                           yFract="0.01248036"
                           z3="8.26345"
                           zFract="0.31803784"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6957"
                           xFract="0.99097324"
                           y3="4.08051"
                           yFract="0.52544619"
                           z3="8.2752"
                           zFract="0.31849007"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06222"
                           xFract="0.00801205"
                           y3="0.17875"
                           yFract="0.02301759"
                           z3="8.38337"
                           zFract="0.32265324"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08503"
                           xFract="0.26848876"
                           y3="1.97883"
                           yFract="0.25481341"
                           z3="10.96559"
                           zFract="0.4220359"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97125"
                           xFract="0.25383734"
                           y3="5.96849"
                           yFract="0.76856087"
                           z3="11.22388"
                           zFract="0.43197678"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94788"
                           xFract="0.50836746"
                           y3="4.14948"
                           yFract="0.53432744"
                           z3="11.15577"
                           zFract="0.42935541"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12011"
                           xFract="0.01546653"
                           y3="4.05067"
                           yFract="0.5216037"
                           z3="11.1331"
                           zFract="0.42848291"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.91958"
                           xFract="0.24718381"
                           y3="4.17465"
                           yFract="0.53756857"
                           z3="11.4925"
                           zFract="0.44231524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91475"
                           xFract="0.24656185"
                           y3="4.08317"
                           yFract="0.52578871"
                           z3="6.93499"
                           zFract="0.26690901"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81597"
                           xFract="0.23384197"
                           y3="0.2024"
                           yFract="0.02606299"
                           z3="6.93665"
                           zFract="0.2669729"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84811"
                           xFract="0.75305957"
                           y3="3.82861"
                           yFract="0.49300909"
                           z3="6.87875"
                           zFract="0.26474448"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84317"
                           xFract="0.75242345"
                           y3="0.22498"
                           yFract="0.02897061"
                           z3="7.11128"
                           zFract="0.27369393"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74489"
                           xFract="0.48222849"
                           y3="2.41773"
                           yFract="0.31133045"
                           z3="9.68706"
                           zFract="0.37282874"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68037"
                           xFract="0.47392027"
                           y3="5.90696"
                           yFract="0.76063767"
                           z3="9.7970"
                           zFract="0.37706003"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25458"
                           xFract="0.0327822"
                           y3="2.08071"
                           yFract="0.26793247"
                           z3="9.80805"
                           zFract="0.37748532"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06756"
                           xFract="0.00869968"
                           y3="5.74388"
                           yFract="0.7396379"
                           z3="9.72084"
                           zFract="0.37412884"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98176"
                           xFract="0.25519071"
                           y3="2.04067"
                           yFract="0.26277653"
                           z3="5.68634"
                           zFract="0.21885185"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82725"
                           xFract="0.2352945"
                           y3="5.77797"
                           yFract="0.74402766"
                           z3="5.45731"
                           zFract="0.2100371"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68805"
                           xFract="0.73244869"
                           y3="1.97479"
                           yFract="0.25429318"
                           z3="5.71888"
                           zFract="0.22010422"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68285"
                           xFract="0.73177908"
                           y3="5.75112"
                           yFract="0.74057019"
                           z3="5.77065"
                           zFract="0.22209671"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85363"
                           xFract="0.49623091"
                           y3="3.93189"
                           yFract="0.50630843"
                           z3="5.56988"
                           zFract="0.21436962"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7187"
                           xFract="0.47885601"
                           y3="0.00403"
                           yFract="0.00051894"
                           z3="5.41428"
                           zFract="0.20838099"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74929"
                           xFract="0.99787401"
                           y3="3.81307"
                           yFract="0.49100801"
                           z3="5.54478"
                           zFract="0.21340359"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67011"
                           xFract="0.98767802"
                           y3="0.05923"
                           yFract="0.00762703"
                           z3="5.4331"
                           zFract="0.20910532"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95047"
                           xFract="0.2511615"
                           y3="2.18634"
                           yFract="0.28153442"
                           z3="8.45066"
                           zFract="0.32524305"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90604"
                           xFract="0.24544026"
                           y3="5.87152"
                           yFract="0.75607407"
                           z3="8.35157"
                           zFract="0.32142934"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81388"
                           xFract="0.74865178"
                           y3="2.07696"
                           yFract="0.26744959"
                           z3="8.63645"
                           zFract="0.3323936"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82205"
                           xFract="0.74970383"
                           y3="6.35756"
                           yFract="0.81866131"
                           z3="9.39489"
                           zFract="0.36158391"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87138"
                           xFract="0.49851657"
                           y3="4.00112"
                           yFract="0.51522316"
                           z3="8.1789"
                           zFract="0.31478374"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80854"
                           xFract="0.49042468"
                           y3="0.0905"
                           yFract="0.01165366"
                           z3="8.26535"
                           zFract="0.31811097"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6979"
                           xFract="0.99125654"
                           y3="4.07755"
                           yFract="0.52506503"
                           z3="8.2651"
                           zFract="0.31810134"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05373"
                           xFract="0.0069188"
                           y3="0.17048"
                           yFract="0.02195266"
                           z3="8.39047"
                           zFract="0.3229265"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08261"
                           xFract="0.26817714"
                           y3="1.98345"
                           yFract="0.25540833"
                           z3="10.96512"
                           zFract="0.42201781"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97379"
                           xFract="0.25416441"
                           y3="5.96564"
                           yFract="0.76819388"
                           z3="11.22326"
                           zFract="0.43195292"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94831"
                           xFract="0.50842283"
                           y3="4.14834"
                           yFract="0.53418064"
                           z3="11.1586"
                           zFract="0.42946433"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11111"
                           xFract="0.01430761"
                           y3="4.05267"
                           yFract="0.52186124"
                           z3="11.12837"
                           zFract="0.42830086"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92139"
                           xFract="0.24741688"
                           y3="4.17667"
                           yFract="0.53782868"
                           z3="11.49107"
                           zFract="0.4422602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91822"
                           xFract="0.24700868"
                           y3="4.08156"
                           yFract="0.5255814"
                           z3="6.93316"
                           zFract="0.26683858"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81744"
                           xFract="0.23403127"
                           y3="0.20435"
                           yFract="0.0263141"
                           z3="6.93905"
                           zFract="0.26706527"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84536"
                           xFract="0.75270545"
                           y3="3.82761"
                           yFract="0.49288032"
                           z3="6.88267"
                           zFract="0.26489535"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84303"
                           xFract="0.75240542"
                           y3="0.21987"
                           yFract="0.0283126"
                           z3="7.10831"
                           zFract="0.27357963"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74885"
                           xFract="0.48273842"
                           y3="2.41825"
                           yFract="0.31139741"
                           z3="9.68611"
                           zFract="0.37279218"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67899"
                           xFract="0.47374256"
                           y3="5.90943"
                           yFract="0.76095573"
                           z3="9.79583"
                           zFract="0.377015"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25469"
                           xFract="0.03279636"
                           y3="2.08076"
                           yFract="0.26793891"
                           z3="9.80972"
                           zFract="0.37754959"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06734"
                           xFract="0.00867135"
                           y3="5.74584"
                           yFract="0.73989029"
                           z3="9.71861"
                           zFract="0.37404301"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97986"
                           xFract="0.25494605"
                           y3="2.04871"
                           yFract="0.26381184"
                           z3="5.68537"
                           zFract="0.21881451"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8233"
                           xFract="0.23478586"
                           y3="5.77885"
                           yFract="0.74414098"
                           z3="5.45405"
                           zFract="0.20991163"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69043"
                           xFract="0.73275516"
                           y3="1.97121"
                           yFract="0.25383219"
                           z3="5.71653"
                           zFract="0.22001378"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68695"
                           xFract="0.73230704"
                           y3="5.75605"
                           yFract="0.74120503"
                           z3="5.76762"
                           zFract="0.22198009"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85406"
                           xFract="0.49628628"
                           y3="3.93339"
                           yFract="0.50650158"
                           z3="5.56544"
                           zFract="0.21419873"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70981"
                           xFract="0.47771125"
                           y3="0.00906"
                           yFract="0.00116665"
                           z3="5.41502"
                           zFract="0.20840947"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73775"
                           xFract="0.99638801"
                           y3="3.81394"
                           yFract="0.49112004"
                           z3="5.54357"
                           zFract="0.21335702"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67196"
                           xFract="0.98791625"
                           y3="0.0623"
                           yFract="0.00802235"
                           z3="5.43158"
                           zFract="0.20904682"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95244"
                           xFract="0.25141518"
                           y3="2.18508"
                           yFract="0.28137217"
                           z3="8.46218"
                           zFract="0.32568642"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91269"
                           xFract="0.24629658"
                           y3="5.8766"
                           yFract="0.75672822"
                           z3="8.35061"
                           zFract="0.32139239"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80107"
                           xFract="0.74700224"
                           y3="2.08196"
                           yFract="0.26809344"
                           z3="8.63811"
                           zFract="0.33245749"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81947"
                           xFract="0.7493716"
                           y3="6.35902"
                           yFract="0.81884931"
                           z3="9.39248"
                           zFract="0.36149115"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87702"
                           xFract="0.49924283"
                           y3="3.99732"
                           yFract="0.51473383"
                           z3="8.18158"
                           zFract="0.31488689"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80807"
                           xFract="0.49036416"
                           y3="0.08409"
                           yFract="0.01082825"
                           z3="8.26784"
                           zFract="0.3182068"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70005"
                           xFract="0.99153339"
                           y3="4.0747"
                           yFract="0.52469803"
                           z3="8.25515"
                           zFract="0.3177184"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04582"
                           xFract="0.00590023"
                           y3="0.16186"
                           yFract="0.02084267"
                           z3="8.39756"
                           zFract="0.32319937"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08081"
                           xFract="0.26794535"
                           y3="1.9881"
                           yFract="0.25600711"
                           z3="10.9657"
                           zFract="0.42204013"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97615"
                           xFract="0.25446831"
                           y3="5.96404"
                           yFract="0.76798784"
                           z3="11.22212"
                           zFract="0.43190905"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9485"
                           xFract="0.50844729"
                           y3="4.14719"
                           yFract="0.53403255"
                           z3="11.1610"
                           zFract="0.4295567"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10165"
                           xFract="0.01308944"
                           y3="4.05473"
                           yFract="0.5221265"
                           z3="11.12361"
                           zFract="0.42811766"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92337"
                           xFract="0.24767184"
                           y3="4.17838"
                           yFract="0.53804888"
                           z3="11.48969"
                           zFract="0.44220709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92168"
                           xFract="0.24745422"
                           y3="4.07989"
                           yFract="0.52536635"
                           z3="6.93126"
                           zFract="0.26676545"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.81901"
                           xFract="0.23423343"
                           y3="0.20623"
                           yFract="0.02655618"
                           z3="6.94143"
                           zFract="0.26715687"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84257"
                           xFract="0.75234618"
                           y3="3.82665"
                           yFract="0.4927567"
                           z3="6.88656"
                           zFract="0.26504507"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84281"
                           xFract="0.75237709"
                           y3="0.21467"
                           yFract="0.027643"
                           z3="7.1054"
                           zFract="0.27346763"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.75288"
                           xFract="0.48325736"
                           y3="2.41863"
                           yFract="0.31144634"
                           z3="9.68519"
                           zFract="0.37275677"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67766"
                           xFract="0.4735713"
                           y3="5.91194"
                           yFract="0.76127894"
                           z3="9.79462"
                           zFract="0.37696843"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25463"
                           xFract="0.03278864"
                           y3="2.08082"
                           yFract="0.26794664"
                           z3="9.81138"
                           zFract="0.37761348"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06715"
                           xFract="0.00864689"
                           y3="5.74781"
                           yFract="0.74014396"
                           z3="9.71641"
                           zFract="0.37395834"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97762"
                           xFract="0.2546576"
                           y3="2.05658"
                           yFract="0.26482526"
                           z3="5.6840"
                           zFract="0.21876179"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81931"
                           xFract="0.23427206"
                           y3="5.78003"
                           yFract="0.74429293"
                           z3="5.45103"
                           zFract="0.2097954"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6930"
                           xFract="0.7330861"
                           y3="1.96803"
                           yFract="0.2534227"
                           z3="5.71334"
                           zFract="0.219891"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69151"
                           xFract="0.73289423"
                           y3="5.76113"
                           yFract="0.74185918"
                           z3="5.76435"
                           zFract="0.22185424"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85431"
                           xFract="0.49631847"
                           y3="3.93476"
                           yFract="0.506678"
                           z3="5.5605"
                           zFract="0.21400861"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70089"
                           xFract="0.47656262"
                           y3="0.01408"
                           yFract="0.00181308"
                           z3="5.41569"
                           zFract="0.20843526"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72617"
                           xFract="0.99489686"
                           y3="3.81491"
                           yFract="0.49124495"
                           z3="5.54203"
                           zFract="0.21329775"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6742"
                           xFract="0.98820469"
                           y3="0.06533"
                           yFract="0.00841253"
                           z3="5.4302"
                           zFract="0.20899371"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95454"
                           xFract="0.2516856"
                           y3="2.18397"
                           yFract="0.28122924"
                           z3="8.47242"
                           zFract="0.32608053"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91923"
                           xFract="0.24713874"
                           y3="5.88177"
                           yFract="0.75739396"
                           z3="8.34988"
                           zFract="0.3213643"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78809"
                           xFract="0.74533081"
                           y3="2.08727"
                           yFract="0.2687772"
                           z3="8.63996"
                           zFract="0.33252869"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8166"
                           xFract="0.74900203"
                           y3="6.3602"
                           yFract="0.81900126"
                           z3="9.39034"
                           zFract="0.36140879"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88277"
                           xFract="0.49998326"
                           y3="3.99437"
                           yFract="0.51435396"
                           z3="8.1848"
                           zFract="0.31501081"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80687"
                           xFract="0.49020964"
                           y3="0.07772"
                           yFract="0.01000798"
                           z3="8.27091"
                           zFract="0.31832496"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70219"
                           xFract="0.99180896"
                           y3="4.07197"
                           yFract="0.52434649"
                           z3="8.24539"
                           zFract="0.31734276"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03852"
                           xFract="0.00496021"
                           y3="0.15295"
                           yFract="0.01969533"
                           z3="8.40463"
                           zFract="0.32347148"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07962"
                           xFract="0.26779211"
                           y3="1.99277"
                           yFract="0.25660846"
                           z3="10.96732"
                           zFract="0.42210248"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97831"
                           xFract="0.25474645"
                           y3="5.9637"
                           yFract="0.76794406"
                           z3="11.22048"
                           zFract="0.43184593"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94844"
                           xFract="0.50843957"
                           y3="4.14605"
                           yFract="0.53388576"
                           z3="11.16295"
                           zFract="0.42963175"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09181"
                           xFract="0.01182235"
                           y3="4.05685"
                           yFract="0.5223995"
                           z3="11.11883"
                           zFract="0.42793369"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9255"
                           xFract="0.24794612"
                           y3="4.17976"
                           yFract="0.53822658"
                           z3="11.48836"
                           zFract="0.4421559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92511"
                           xFract="0.2478959"
                           y3="4.07816"
                           yFract="0.52514358"
                           z3="6.92928"
                           zFract="0.26668925"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82067"
                           xFract="0.23444719"
                           y3="0.20804"
                           yFract="0.02678926"
                           z3="6.94379"
                           zFract="0.2672477"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83975"
                           xFract="0.75198305"
                           y3="3.82572"
                           yFract="0.49263695"
                           z3="6.89041"
                           zFract="0.26519324"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84252"
                           xFract="0.75233975"
                           y3="0.20938"
                           yFract="0.02696181"
                           z3="7.10252"
                           zFract="0.27335678"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.75697"
                           xFract="0.48378403"
                           y3="2.41887"
                           yFract="0.31147725"
                           z3="9.68428"
                           zFract="0.37272174"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67639"
                           xFract="0.47340776"
                           y3="5.91451"
                           yFract="0.76160988"
                           z3="9.79336"
                           zFract="0.37691994"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2544"
                           xFract="0.03275902"
                           y3="2.08089"
                           yFract="0.26795565"
                           z3="9.81303"
                           zFract="0.37767698"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06698"
                           xFract="0.008625"
                           y3="5.74981"
                           yFract="0.7404015"
                           z3="9.71423"
                           zFract="0.37387444"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97508"
                           xFract="0.25433053"
                           y3="2.06427"
                           yFract="0.2658155"
                           z3="5.68226"
                           zFract="0.21869482"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8153"
                           xFract="0.2337557"
                           y3="5.78148"
                           yFract="0.74447964"
                           z3="5.44831"
                           zFract="0.20969072"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69574"
                           xFract="0.73343892"
                           y3="1.96526"
                           yFract="0.25306601"
                           z3="5.70936"
                           zFract="0.21973782"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6965"
                           xFract="0.73353679"
                           y3="5.76633"
                           yFract="0.74252878"
                           z3="5.76086"
                           zFract="0.22171992"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85439"
                           xFract="0.49632877"
                           y3="3.93602"
                           yFract="0.50684025"
                           z3="5.5551"
                           zFract="0.21380077"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69195"
                           xFract="0.47541142"
                           y3="0.01906"
                           yFract="0.00245435"
                           z3="5.4163"
                           zFract="0.20845874"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71458"
                           xFract="0.99340441"
                           y3="3.81599"
                           yFract="0.49138402"
                           z3="5.54014"
                           zFract="0.213225"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67684"
                           xFract="0.98854464"
                           y3="0.06831"
                           yFract="0.00879626"
                           z3="5.42897"
                           zFract="0.20894637"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95675"
                           xFract="0.25197018"
                           y3="2.18296"
                           yFract="0.28109918"
                           z3="8.48133"
                           zFract="0.32642345"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92563"
                           xFract="0.24796286"
                           y3="5.88699"
                           yFract="0.75806614"
                           z3="8.34937"
                           zFract="0.32134467"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77501"
                           xFract="0.7436465"
                           y3="2.09285"
                           yFract="0.26949574"
                           z3="8.64194"
                           zFract="0.3326049"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81347"
                           xFract="0.74859899"
                           y3="6.36107"
                           yFract="0.81911329"
                           z3="9.38845"
                           zFract="0.36133605"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8886"
                           xFract="0.50073399"
                           y3="3.99231"
                           yFract="0.5140887"
                           z3="8.18852"
                           zFract="0.31515399"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80495"
                           xFract="0.4899624"
                           y3="0.07141"
                           yFract="0.00919545"
                           z3="8.27452"
                           zFract="0.3184639"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70432"
                           xFract="0.99208324"
                           y3="4.06939"
                           yFract="0.52401427"
                           z3="8.23582"
                           zFract="0.31697444"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03183"
                           xFract="0.00409874"
                           y3="0.14376"
                           yFract="0.01851194"
                           z3="8.41168"
                           zFract="0.32374281"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07905"
                           xFract="0.26771872"
                           y3="1.99749"
                           yFract="0.25721626"
                           z3="10.97001"
                           zFract="0.42220601"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98024"
                           xFract="0.25499498"
                           y3="5.96464"
                           yFract="0.76806511"
                           z3="11.21833"
                           zFract="0.43176318"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94814"
                           xFract="0.50840094"
                           y3="4.14492"
                           yFract="0.53374025"
                           z3="11.16446"
                           zFract="0.42968987"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08167"
                           xFract="0.01051662"
                           y3="4.05906"
                           yFract="0.52268408"
                           z3="11.11401"
                           zFract="0.42774819"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.92777"
                           xFract="0.24823843"
                           y3="4.1808"
                           yFract="0.5383605"
                           z3="11.48706"
                           zFract="0.44210587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92852"
                           xFract="0.24833501"
                           y3="4.07637"
                           yFract="0.52491308"
                           z3="6.92722"
                           zFract="0.26660996"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82243"
                           xFract="0.23467383"
                           y3="0.20978"
                           yFract="0.02701331"
                           z3="6.94613"
                           zFract="0.26733776"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8369"
                           xFract="0.75161606"
                           y3="3.82483"
                           yFract="0.49252234"
                           z3="6.89423"
                           zFract="0.26534027"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84216"
                           xFract="0.75229339"
                           y3="0.20401"
                           yFract="0.02627031"
                           z3="7.09969"
                           zFract="0.27324787"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76114"
                           xFract="0.484321"
                           y3="2.41898"
                           yFract="0.31149141"
                           z3="9.68342"
                           zFract="0.37268865"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67519"
                           xFract="0.47325324"
                           y3="5.91711"
                           yFract="0.76194468"
                           z3="9.79206"
                           zFract="0.37686991"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25401"
                           xFract="0.0327088"
                           y3="2.08097"
                           yFract="0.26796595"
                           z3="9.81468"
                           zFract="0.37774049"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06684"
                           xFract="0.00860697"
                           y3="5.75182"
                           yFract="0.74066033"
                           z3="9.71208"
                           zFract="0.37379169"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97222"
                           xFract="0.25396224"
                           y3="2.07176"
                           yFract="0.26677998"
                           z3="5.68021"
                           zFract="0.21861592"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81129"
                           xFract="0.23323933"
                           y3="5.78317"
                           yFract="0.74469726"
                           z3="5.44588"
                           zFract="0.20959719"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69863"
                           xFract="0.73381107"
                           y3="1.9629"
                           yFract="0.25276211"
                           z3="5.70462"
                           zFract="0.21955539"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70188"
                           xFract="0.73422957"
                           y3="5.77165"
                           yFract="0.74321384"
                           z3="5.75714"
                           zFract="0.22157675"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85429"
                           xFract="0.4963159"
                           y3="3.93716"
                           yFract="0.50698705"
                           z3="5.54927"
                           zFract="0.21357639"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68304"
                           xFract="0.47426408"
                           y3="0.02396"
                           yFract="0.00308532"
                           z3="5.41687"
                           zFract="0.20848068"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70302"
                           xFract="0.99191584"
                           y3="3.81719"
                           yFract="0.49153854"
                           z3="5.53793"
                           zFract="0.21313995"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.6799"
                           xFract="0.98893868"
                           y3="0.07125"
                           yFract="0.00917484"
                           z3="5.42793"
                           zFract="0.20890635"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95907"
                           xFract="0.25226892"
                           y3="2.18206"
                           yFract="0.28098329"
                           z3="8.48882"
                           zFract="0.32671172"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93185"
                           xFract="0.24876381"
                           y3="5.89223"
                           yFract="0.75874089"
                           z3="8.34904"
                           zFract="0.32133197"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76191"
                           xFract="0.74195962"
                           y3="2.09866"
                           yFract="0.27024389"
                           z3="8.64405"
                           zFract="0.33268611"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8101"
                           xFract="0.74816503"
                           y3="6.36161"
                           yFract="0.81918283"
                           z3="9.38684"
                           zFract="0.36127408"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89445"
                           xFract="0.50148729"
                           y3="3.99118"
                           yFract="0.51394319"
                           z3="8.19266"
                           zFract="0.31531333"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80235"
                           xFract="0.4896276"
                           y3="0.06519"
                           yFract="0.0083945"
                           z3="8.27865"
                           zFract="0.31862285"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70646"
                           xFract="0.9923588"
                           y3="4.06696"
                           yFract="0.52370136"
                           z3="8.2265"
                           zFract="0.31661574"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02578"
                           xFract="0.00331968"
                           y3="0.13432"
                           yFract="0.01729635"
                           z3="8.41868"
                           zFract="0.32401222"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07907"
                           xFract="0.26772129"
                           y3="2.00226"
                           yFract="0.25783049"
                           z3="10.97376"
                           zFract="0.42235034"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98191"
                           xFract="0.25521002"
                           y3="5.96682"
                           yFract="0.76834582"
                           z3="11.21571"
                           zFract="0.43166234"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94759"
                           xFract="0.50833011"
                           y3="4.14382"
                           yFract="0.5335986"
                           z3="11.16553"
                           zFract="0.42973105"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07128"
                           xFract="0.00917871"
                           y3="4.06137"
                           yFract="0.52298153"
                           z3="11.10918"
                           zFract="0.42756229"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93015"
                           xFract="0.2485449"
                           y3="4.1815"
                           yFract="0.53845064"
                           z3="11.48581"
                           zFract="0.44205776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93191"
                           xFract="0.24877154"
                           y3="4.07453"
                           yFract="0.52467614"
                           z3="6.92509"
                           zFract="0.26652798"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82428"
                           xFract="0.23491205"
                           y3="0.21147"
                           yFract="0.02723094"
                           z3="6.94845"
                           zFract="0.26742705"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83403"
                           xFract="0.75124649"
                           y3="3.82397"
                           yFract="0.4924116"
                           z3="6.89801"
                           zFract="0.26548575"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84172"
                           xFract="0.75223673"
                           y3="0.19856"
                           yFract="0.02556852"
                           z3="7.09689"
                           zFract="0.2731401"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76537"
                           xFract="0.48486569"
                           y3="2.41895"
                           yFract="0.31148755"
                           z3="9.6826"
                           zFract="0.37265709"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67405"
                           xFract="0.47310644"
                           y3="5.91977"
                           yFract="0.76228721"
                           z3="9.79072"
                           zFract="0.37681833"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25345"
                           xFract="0.03263669"
                           y3="2.08106"
                           yFract="0.26797754"
                           z3="9.81633"
                           zFract="0.37780399"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06671"
                           xFract="0.00859023"
                           y3="5.75386"
                           yFract="0.74092302"
                           z3="9.70996"
                           zFract="0.3737101"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96906"
                           xFract="0.25355533"
                           y3="2.0790"
                           yFract="0.26771228"
                           z3="5.67786"
                           zFract="0.21852547"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80732"
                           xFract="0.23272812"
                           y3="5.78508"
                           yFract="0.74494321"
                           z3="5.44379"
                           zFract="0.20951675"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70166"
                           xFract="0.73420124"
                           y3="1.96095"
                           yFract="0.25251101"
                           z3="5.69917"
                           zFract="0.21934564"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70761"
                           xFract="0.73496742"
                           y3="5.77706"
                           yFract="0.74391048"
                           z3="5.75323"
                           zFract="0.22142626"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85404"
                           xFract="0.49628371"
                           y3="3.93819"
                           yFract="0.50711968"
                           z3="5.54307"
                           zFract="0.21333777"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67414"
                           xFract="0.47311803"
                           y3="0.0288"
                           yFract="0.00370857"
                           z3="5.41743"
                           zFract="0.20850223"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69155"
                           xFract="0.99043885"
                           y3="3.81847"
                           yFract="0.49170337"
                           z3="5.53541"
                           zFract="0.21304296"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68338"
                           xFract="0.9893868"
                           y3="0.07412"
                           yFract="0.00954441"
                           z3="5.42711"
                           zFract="0.20887479"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96148"
                           xFract="0.25257926"
                           y3="2.18125"
                           yFract="0.28087898"
                           z3="8.49486"
                           zFract="0.32694419"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93788"
                           xFract="0.24954029"
                           y3="5.89744"
                           yFract="0.75941178"
                           z3="8.34885"
                           zFract="0.32132466"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74888"
                           xFract="0.74028175"
                           y3="2.10467"
                           yFract="0.2710178"
                           z3="8.64623"
                           zFract="0.33277001"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80651"
                           xFract="0.74770275"
                           y3="6.36181"
                           yFract="0.81920858"
                           z3="9.38548"
                           zFract="0.36122174"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90027"
                           xFract="0.50223673"
                           y3="3.99099"
                           yFract="0.51391872"
                           z3="8.19717"
                           zFract="0.3154869"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79907"
                           xFract="0.48920523"
                           y3="0.05907"
                           yFract="0.00760643"
                           z3="8.28328"
                           zFract="0.31880104"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70864"
                           xFract="0.99263952"
                           y3="4.0647"
                           yFract="0.52341034"
                           z3="8.21745"
                           zFract="0.31626743"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02037"
                           xFract="0.00262304"
                           y3="0.12469"
                           yFract="0.0160563"
                           z3="8.4256"
                           zFract="0.32427856"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.07965"
                           xFract="0.26779598"
                           y3="2.0071"
                           yFract="0.25845373"
                           z3="10.97856"
                           zFract="0.42253508"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98332"
                           xFract="0.25539159"
                           y3="5.97022"
                           yFract="0.76878364"
                           z3="11.21263"
                           zFract="0.4315438"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94679"
                           xFract="0.5082271"
                           y3="4.14276"
                           yFract="0.5334621"
                           z3="11.16614"
                           zFract="0.42975453"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0607"
                           xFract="0.00781632"
                           y3="4.06377"
                           yFract="0.52329058"
                           z3="11.10433"
                           zFract="0.42737563"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93264"
                           xFract="0.24886554"
                           y3="4.18186"
                           yFract="0.538497"
                           z3="11.48459"
                           zFract="0.44201081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93527"
                           xFract="0.2492042"
                           y3="4.07264"
                           yFract="0.52443277"
                           z3="6.92287"
                           zFract="0.26644254"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82622"
                           xFract="0.23516186"
                           y3="0.21308"
                           yFract="0.02743825"
                           z3="6.95075"
                           zFract="0.26751557"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83113"
                           xFract="0.75087306"
                           y3="3.82314"
                           yFract="0.49230472"
                           z3="6.90173"
                           zFract="0.26562892"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84121"
                           xFract="0.75217106"
                           y3="0.19302"
                           yFract="0.02485513"
                           z3="7.09414"
                           zFract="0.27303426"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76966"
                           xFract="0.48541812"
                           y3="2.41879"
                           yFract="0.31146694"
                           z3="9.68183"
                           zFract="0.37262745"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67297"
                           xFract="0.47296737"
                           y3="5.92247"
                           yFract="0.76263489"
                           z3="9.78933"
                           zFract="0.37676483"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25273"
                           xFract="0.03254397"
                           y3="2.08116"
                           yFract="0.26799042"
                           z3="9.81798"
                           zFract="0.3778675"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06661"
                           xFract="0.00857735"
                           y3="5.75591"
                           yFract="0.741187"
                           z3="9.70785"
                           zFract="0.37362889"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96559"
                           xFract="0.2531085"
                           y3="2.08599"
                           yFract="0.26861238"
                           z3="5.67524"
                           zFract="0.21842464"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8034"
                           xFract="0.23222334"
                           y3="5.78717"
                           yFract="0.74521234"
                           z3="5.44205"
                           zFract="0.20944979"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70481"
                           xFract="0.73460687"
                           y3="1.95938"
                           yFract="0.25230884"
                           z3="5.69305"
                           zFract="0.2191101"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71366"
                           xFract="0.73574648"
                           y3="5.78256"
                           yFract="0.74461871"
                           z3="5.74913"
                           zFract="0.22126846"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85364"
                           xFract="0.4962322"
                           y3="3.93912"
                           yFract="0.50723943"
                           z3="5.53654"
                           zFract="0.21308645"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66526"
                           xFract="0.47197456"
                           y3="0.03358"
                           yFract="0.00432409"
                           z3="5.4180"
                           zFract="0.20852417"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68022"
                           xFract="0.98897989"
                           y3="3.81987"
                           yFract="0.49188364"
                           z3="5.53262"
                           zFract="0.21293558"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68728"
                           xFract="0.989889"
                           y3="0.07695"
                           yFract="0.00990883"
                           z3="5.42655"
                           zFract="0.20885323"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96396"
                           xFract="0.25289861"
                           y3="2.18052"
                           yFract="0.28078498"
                           z3="8.49939"
                           zFract="0.32711853"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94366"
                           xFract="0.25028458"
                           y3="5.90257"
                           yFract="0.76007237"
                           z3="8.34878"
                           zFract="0.32132196"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73598"
                           xFract="0.73862062"
                           y3="2.11084"
                           yFract="0.27181231"
                           z3="8.64846"
                           zFract="0.33285583"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80272"
                           xFract="0.74721471"
                           y3="6.36167"
                           yFract="0.81919055"
                           z3="9.38437"
                           zFract="0.36117902"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90603"
                           xFract="0.50297844"
                           y3="3.99179"
                           yFract="0.51402174"
                           z3="8.20197"
                           zFract="0.31567164"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79515"
                           xFract="0.48870046"
                           y3="0.05309"
                           yFract="0.00683639"
                           z3="8.28835"
                           zFract="0.31899617"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71086"
                           xFract="0.99292539"
                           y3="4.06261"
                           yFract="0.52314121"
                           z3="8.2087"
                           zFract="0.31593066"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01562"
                           xFract="0.00201138"
                           y3="0.1149"
                           yFract="0.01479564"
                           z3="8.43243"
                           zFract="0.32454142"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08078"
                           xFract="0.26794149"
                           y3="2.01203"
                           yFract="0.25908857"
                           z3="10.98439"
                           zFract="0.42275946"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98441"
                           xFract="0.25553195"
                           y3="5.97479"
                           yFract="0.76937212"
                           z3="11.20911"
                           zFract="0.43140833"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94573"
                           xFract="0.5080906"
                           y3="4.14175"
                           yFract="0.53333205"
                           z3="11.1663"
                           zFract="0.42976069"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05002"
                           xFract="0.00644106"
                           y3="4.06628"
                           yFract="0.52361379"
                           z3="11.09945"
                           zFract="0.42718781"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93521"
                           xFract="0.24919648"
                           y3="4.1819"
                           yFract="0.53850215"
                           z3="11.48341"
                           zFract="0.44196539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93859"
                           xFract="0.24963172"
                           y3="4.07071"
                           yFract="0.52418424"
                           z3="6.92058"
                           zFract="0.26635441"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.82824"
                           xFract="0.23542198"
                           y3="0.21464"
                           yFract="0.02763914"
                           z3="6.95303"
                           zFract="0.26760332"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82821"
                           xFract="0.75049705"
                           y3="3.82234"
                           yFract="0.4922017"
                           z3="6.90541"
                           zFract="0.26577055"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84063"
                           xFract="0.75209637"
                           y3="0.18741"
                           yFract="0.02413274"
                           z3="7.09142"
                           zFract="0.27292958"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77401"
                           xFract="0.48597826"
                           y3="2.41849"
                           yFract="0.31142831"
                           z3="9.68113"
                           zFract="0.37260051"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67196"
                           xFract="0.47283731"
                           y3="5.92521"
                           yFract="0.76298772"
                           z3="9.78791"
                           zFract="0.37671018"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25185"
                           xFract="0.03243066"
                           y3="2.08128"
                           yFract="0.26800587"
                           z3="9.81964"
                           zFract="0.37793138"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06652"
                           xFract="0.00856576"
                           y3="5.75798"
                           yFract="0.74145355"
                           z3="9.70577"
                           zFract="0.37354884"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96182"
                           xFract="0.25262304"
                           y3="2.09273"
                           yFract="0.26948029"
                           z3="5.67239"
                           zFract="0.21831495"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79957"
                           xFract="0.23173015"
                           y3="5.78941"
                           yFract="0.74550079"
                           z3="5.4407"
                           zFract="0.20939783"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70805"
                           xFract="0.73502408"
                           y3="1.95819"
                           yFract="0.25215561"
                           z3="5.68632"
                           zFract="0.21885108"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71999"
                           xFract="0.73656159"
                           y3="5.78815"
                           yFract="0.74533854"
                           z3="5.74487"
                           zFract="0.22110451"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85311"
                           xFract="0.49616395"
                           y3="3.93993"
                           yFract="0.50734374"
                           z3="5.52973"
                           zFract="0.21282435"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6564"
                           xFract="0.47083366"
                           y3="0.03828"
                           yFract="0.00492931"
                           z3="5.4186"
                           zFract="0.20854726"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66905"
                           xFract="0.98754153"
                           y3="3.82137"
                           yFract="0.4920768"
                           z3="5.52954"
                           zFract="0.21281704"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69161"
                           xFract="0.99044657"
                           y3="0.07972"
                           yFract="0.01026552"
                           z3="5.42626"
                           zFract="0.20884207"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9665"
                           xFract="0.25322568"
                           y3="2.17987"
                           yFract="0.28070128"
                           z3="8.5024"
                           zFract="0.32723438"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94915"
                           xFract="0.25099153"
                           y3="5.90757"
                           yFract="0.76071622"
                           z3="8.34877"
                           zFract="0.32132158"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72329"
                           xFract="0.73698653"
                           y3="2.11712"
                           yFract="0.27262098"
                           z3="8.65071"
                           zFract="0.33294243"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79877"
                           xFract="0.74670607"
                           y3="6.36119"
                           yFract="0.81912874"
                           z3="9.38351"
                           zFract="0.36114592"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91167"
                           xFract="0.50370471"
                           y3="3.9936"
                           yFract="0.51425481"
                           z3="8.20702"
                           zFract="0.315866"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79061"
                           xFract="0.48811584"
                           y3="0.04728"
                           yFract="0.00608823"
                           z3="8.29385"
                           zFract="0.31920785"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71312"
                           xFract="0.99321641"
                           y3="4.06071"
                           yFract="0.52289655"
                           z3="8.2003"
                           zFract="0.31560737"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01154"
                           xFract="0.001486"
                           y3="0.1050"
                           yFract="0.01352082"
                           z3="8.43916"
                           zFract="0.32480044"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08243"
                           xFract="0.26815396"
                           y3="2.01709"
                           yFract="0.25974014"
                           z3="10.99124"
                           zFract="0.4230231"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98517"
                           xFract="0.25562981"
                           y3="5.98047"
                           yFract="0.77010353"
                           z3="11.20517"
                           zFract="0.43125669"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94442"
                           xFract="0.50792191"
                           y3="4.14079"
                           yFract="0.53320843"
                           z3="11.16603"
                           zFract="0.42975029"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03931"
                           xFract="0.00506194"
                           y3="4.06891"
                           yFract="0.52395246"
                           z3="11.09456"
                           zFract="0.42699961"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.93786"
                           xFract="0.24953772"
                           y3="4.18161"
                           yFract="0.53846481"
                           z3="11.48224"
                           zFract="0.44192036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94189"
                           xFract="0.25005666"
                           y3="4.06873"
                           yFract="0.52392928"
                           z3="6.91822"
                           zFract="0.26626358"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83035"
                           xFract="0.23569368"
                           y3="0.21613"
                           yFract="0.027831"
                           z3="6.95528"
                           zFract="0.26768992"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82528"
                           xFract="0.75011976"
                           y3="3.82157"
                           yFract="0.49210255"
                           z3="6.90902"
                           zFract="0.26590949"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83997"
                           xFract="0.75201138"
                           y3="0.18172"
                           yFract="0.02340004"
                           z3="7.08873"
                           zFract="0.27282605"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77841"
                           xFract="0.48654485"
                           y3="2.41805"
                           yFract="0.31137166"
                           z3="9.6805"
                           zFract="0.37257626"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67101"
                           xFract="0.47271498"
                           y3="5.92799"
                           yFract="0.7633457"
                           z3="9.78646"
                           zFract="0.37665438"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.25083"
                           xFract="0.03229931"
                           y3="2.0814"
                           yFract="0.26802132"
                           z3="9.8213"
                           zFract="0.37799527"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06646"
                           xFract="0.00855804"
                           y3="5.76006"
                           yFract="0.74172139"
                           z3="9.70371"
                           zFract="0.37346955"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95776"
                           xFract="0.25210023"
                           y3="2.09922"
                           yFract="0.270316"
                           z3="5.66934"
                           zFract="0.21819756"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79588"
                           xFract="0.23125499"
                           y3="5.79176"
                           yFract="0.74580339"
                           z3="5.43975"
                           zFract="0.20936126"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71136"
                           xFract="0.73545031"
                           y3="1.95735"
                           yFract="0.25204744"
                           z3="5.67905"
                           zFract="0.21857127"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72656"
                           xFract="0.73740761"
                           y3="5.79381"
                           yFract="0.74606737"
                           z3="5.74046"
                           zFract="0.22093478"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85248"
                           xFract="0.49608282"
                           y3="3.94063"
                           yFract="0.50743388"
                           z3="5.52268"
                           zFract="0.21255302"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64758"
                           xFract="0.46969791"
                           y3="0.0429"
                           yFract="0.00552422"
                           z3="5.41926"
                           zFract="0.20857266"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65807"
                           xFract="0.98612764"
                           y3="3.82298"
                           yFract="0.49228412"
                           z3="5.5262"
                           zFract="0.21268849"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69636"
                           xFract="0.99105823"
                           y3="0.08241"
                           yFract="0.01061191"
                           z3="5.42627"
                           zFract="0.20884246"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96908"
                           xFract="0.25355791"
                           y3="2.17929"
                           yFract="0.28062659"
                           z3="8.50388"
                           zFract="0.32729134"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95433"
                           xFract="0.25165855"
                           y3="5.91241"
                           yFract="0.76133946"
                           z3="8.34881"
                           zFract="0.32132312"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71093"
                           xFract="0.73539494"
                           y3="2.12347"
                           yFract="0.27343867"
                           z3="8.65292"
                           zFract="0.33302749"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79469"
                           xFract="0.74618069"
                           y3="6.3604"
                           yFract="0.81902702"
                           z3="9.38288"
                           zFract="0.36112167"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91712"
                           xFract="0.5044065"
                           y3="3.99643"
                           yFract="0.51461923"
                           z3="8.21225"
                           zFract="0.31606729"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7855"
                           xFract="0.48745783"
                           y3="0.0417"
                           yFract="0.0053697"
                           z3="8.29974"
                           zFract="0.31943454"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71543"
                           xFract="0.99351387"
                           y3="4.0590"
                           yFract="0.52267635"
                           z3="8.19226"
                           zFract="0.31529793"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00812"
                           xFract="0.00104561"
                           y3="0.09501"
                           yFract="0.01223441"
                           z3="8.44577"
                           zFract="0.32505484"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08454"
                           xFract="0.26842566"
                           y3="2.02228"
                           yFract="0.26040846"
                           z3="10.99904"
                           zFract="0.4233233"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98557"
                           xFract="0.25568132"
                           y3="5.98717"
                           yFract="0.77096629"
                           z3="11.20081"
                           zFract="0.43108888"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94286"
                           xFract="0.50772103"
                           y3="4.1399"
                           yFract="0.53309382"
                           z3="11.16533"
                           zFract="0.42972335"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02865"
                           xFract="0.00368925"
                           y3="4.07165"
                           yFract="0.52430529"
                           z3="11.08969"
                           zFract="0.42681217"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94057"
                           xFract="0.24988668"
                           y3="4.18102"
                           yFract="0.53838883"
                           z3="11.4811"
                           zFract="0.44187649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s6;s5s9;s5s6s7s8s9;s5s7s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94514"
                           xFract="0.25047516"
                           y3="4.06672"
                           yFract="0.52367045"
                           z3="6.91578"
                           zFract="0.26616967"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83254"
                           xFract="0.23597569"
                           y3="0.21755"
                           yFract="0.02801386"
                           z3="6.95751"
                           zFract="0.26777574"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82234"
                           xFract="0.74974117"
                           y3="3.82084"
                           yFract="0.49200855"
                           z3="6.91256"
                           zFract="0.26604574"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83924"
                           xFract="0.75191738"
                           y3="0.17596"
                           yFract="0.02265832"
                           z3="7.08608"
                           zFract="0.27272405"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78284"
                           xFract="0.4871153"
                           y3="2.41748"
                           yFract="0.31129826"
                           z3="9.67995"
                           zFract="0.37255509"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67014"
                           xFract="0.47260295"
                           y3="5.93082"
                           yFract="0.76371011"
                           z3="9.78498"
                           zFract="0.37659742"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24966"
                           xFract="0.03214865"
                           y3="2.08154"
                           yFract="0.26803935"
                           z3="9.82297"
                           zFract="0.37805955"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06641"
                           xFract="0.0085516"
                           y3="5.76216"
                           yFract="0.74199181"
                           z3="9.70167"
                           zFract="0.37339104"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95343"
                           xFract="0.25154266"
                           y3="2.10542"
                           yFract="0.27111437"
                           z3="5.66612"
                           zFract="0.21807363"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79233"
                           xFract="0.23079786"
                           y3="5.7942"
                           yFract="0.74611759"
                           z3="5.43922"
                           zFract="0.20934087"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7147"
                           xFract="0.7358804"
                           y3="1.95684"
                           yFract="0.25198177"
                           z3="5.6713"
                           zFract="0.218273"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73334"
                           xFract="0.73828067"
                           y3="5.79953"
                           yFract="0.74680394"
                           z3="5.73593"
                           zFract="0.22076043"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85175"
                           xFract="0.49598882"
                           y3="3.94124"
                           yFract="0.50751243"
                           z3="5.51545"
                           zFract="0.21227475"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63879"
                           xFract="0.46856602"
                           y3="0.04742"
                           yFract="0.00610626"
                           z3="5.41998"
                           zFract="0.20860037"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6473"
                           xFract="0.98474079"
                           y3="3.82468"
                           yFract="0.49250303"
                           z3="5.5226"
                           zFract="0.21254994"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70153"
                           xFract="0.99172397"
                           y3="0.08504"
                           yFract="0.01095058"
                           z3="5.42662"
                           zFract="0.20885593"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97166"
                           xFract="0.25389013"
                           y3="2.17877"
                           yFract="0.28055963"
                           z3="8.50382"
                           zFract="0.32728903"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95913"
                           xFract="0.25227665"
                           y3="5.91704"
                           yFract="0.76193567"
                           z3="8.34887"
                           zFract="0.32132543"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69899"
                           xFract="0.73385743"
                           y3="2.12981"
                           yFract="0.27425507"
                           z3="8.65509"
                           zFract="0.33311101"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79053"
                           xFract="0.74564501"
                           y3="6.35928"
                           yFract="0.81888279"
                           z3="9.38249"
                           zFract="0.36110666"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92233"
                           xFract="0.50507739"
                           y3="4.00029"
                           yFract="0.51511628"
                           z3="8.2176"
                           zFract="0.3162732"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77988"
                           xFract="0.48673414"
                           y3="0.0364"
                           yFract="0.00468722"
                           z3="8.30594"
                           zFract="0.31967317"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71777"
                           xFract="0.99381519"
                           y3="4.05748"
                           yFract="0.52248062"
                           z3="8.18463"
                           zFract="0.31500427"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00535"
                           xFract="0.00068892"
                           y3="0.0850"
                           yFract="0.01094543"
                           z3="8.45224"
                           zFract="0.32530386"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08708"
                           xFract="0.26875274"
                           y3="2.02765"
                           yFract="0.26109995"
                           z3="11.00776"
                           zFract="0.42365891"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98559"
                           xFract="0.2556839"
                           y3="5.99481"
                           yFract="0.77195009"
                           z3="11.19607"
                           zFract="0.43090645"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94105"
                           xFract="0.50748796"
                           y3="4.13906"
                           yFract="0.53298566"
                           z3="11.16421"
                           zFract="0.42968025"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01812"
                           xFract="0.00233331"
                           y3="4.0745"
                           yFract="0.52467228"
                           z3="11.08481"
                           zFract="0.42662436"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94332"
                           xFract="0.2502408"
                           y3="4.18013"
                           yFract="0.53827423"
                           z3="11.47998"
                           zFract="0.44183338"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94836"
                           xFract="0.2508898"
                           y3="4.06467"
                           yFract="0.52340647"
                           z3="6.91327"
                           zFract="0.26607306"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83481"
                           xFract="0.236268"
                           y3="0.21891"
                           yFract="0.02818898"
                           z3="6.95971"
                           zFract="0.26786041"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81939"
                           xFract="0.7493613"
                           y3="3.82014"
                           yFract="0.49191841"
                           z3="6.91603"
                           zFract="0.26617929"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83844"
                           xFract="0.75181437"
                           y3="0.17015"
                           yFract="0.02191017"
                           z3="7.08347"
                           zFract="0.2726236"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78731"
                           xFract="0.4876909"
                           y3="2.41678"
                           yFract="0.31120812"
                           z3="9.67949"
                           zFract="0.37253739"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66934"
                           xFract="0.47249994"
                           y3="5.93368"
                           yFract="0.7640784"
                           z3="9.78347"
                           zFract="0.3765393"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24835"
                           xFract="0.03197996"
                           y3="2.08169"
                           yFract="0.26805867"
                           z3="9.82465"
                           zFract="0.37812421"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06639"
                           xFract="0.00854902"
                           y3="5.76426"
                           yFract="0.74226223"
                           z3="9.69964"
                           zFract="0.37331291"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94882"
                           xFract="0.25094903"
                           y3="2.11135"
                           yFract="0.27187798"
                           z3="5.66275"
                           zFract="0.21794393"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78897"
                           xFract="0.23036519"
                           y3="5.79671"
                           yFract="0.7464408"
                           z3="5.43913"
                           zFract="0.2093374"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71804"
                           xFract="0.73631049"
                           y3="1.95666"
                           yFract="0.25195859"
                           z3="5.66314"
                           zFract="0.21795894"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74029"
                           xFract="0.73917562"
                           y3="5.8053"
                           yFract="0.74754694"
                           z3="5.73131"
                           zFract="0.22058262"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85096"
                           xFract="0.49588709"
                           y3="3.94177"
                           yFract="0.50758067"
                           z3="5.5081"
                           zFract="0.21199187"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63008"
                           xFract="0.46744444"
                           y3="0.05182"
                           yFract="0.00667285"
                           z3="5.42079"
                           zFract="0.20863155"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63677"
                           xFract="0.98338484"
                           y3="3.8265"
                           yFract="0.49273739"
                           z3="5.51874"
                           zFract="0.21240138"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7071"
                           xFract="0.99244122"
                           y3="0.08759"
                           yFract="0.01127894"
                           z3="5.42729"
                           zFract="0.20888171"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97424"
                           xFract="0.25422236"
                           y3="2.17831"
                           yFract="0.2805004"
                           z3="8.50228"
                           zFract="0.32722976"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9635"
                           xFract="0.25283937"
                           y3="5.92141"
                           yFract="0.76249839"
                           z3="8.3489"
                           zFract="0.32132658"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68753"
                           xFract="0.73238172"
                           y3="2.13611"
                           yFract="0.27506632"
                           z3="8.65718"
                           zFract="0.33319144"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78633"
                           xFract="0.74510417"
                           y3="6.35784"
                           yFract="0.81869737"
                           z3="9.38231"
                           zFract="0.36109974"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92726"
                           xFract="0.50571223"
                           y3="4.00517"
                           yFract="0.51574468"
                           z3="8.22301"
                           zFract="0.31648141"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77379"
                           xFract="0.48594993"
                           y3="0.03143"
                           yFract="0.00404723"
                           z3="8.31241"
                           zFract="0.31992218"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72015"
                           xFract="0.99412166"
                           y3="4.05616"
                           yFract="0.52231064"
                           z3="8.17743"
                           zFract="0.31472716"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00325"
                           xFract="0.0004185"
                           y3="0.07504"
                           yFract="0.00966288"
                           z3="8.45855"
                           zFract="0.32554671"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08999"
                           xFract="0.26912746"
                           y3="2.03321"
                           yFract="0.26181591"
                           z3="11.01735"
                           zFract="0.424028"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98518"
                           xFract="0.2556311"
                           y3="6.00329"
                           yFract="0.77304206"
                           z3="11.19097"
                           zFract="0.43071017"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93898"
                           xFract="0.50722141"
                           y3="4.13829"
                           yFract="0.5328865"
                           z3="11.16269"
                           zFract="0.42962175"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00774"
                           xFract="0.00099668"
                           y3="4.07745"
                           yFract="0.52505215"
                           z3="11.07996"
                           zFract="0.42643769"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94611"
                           xFract="0.25060007"
                           y3="4.17896"
                           yFract="0.53812357"
                           z3="11.47886"
                           zFract="0.44179028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95152"
                           xFract="0.25129671"
                           y3="4.0626"
                           yFract="0.52313992"
                           z3="6.9107"
                           zFract="0.26597415"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83715"
                           xFract="0.23656932"
                           y3="0.2202"
                           yFract="0.0283551"
                           z3="6.96188"
                           zFract="0.26794393"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81644"
                           xFract="0.74898143"
                           y3="3.81948"
                           yFract="0.49183342"
                           z3="6.91941"
                           zFract="0.26630938"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83756"
                           xFract="0.75170105"
                           y3="0.16427"
                           yFract="0.021153"
                           z3="7.08089"
                           zFract="0.2725243"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.79178"
                           xFract="0.4882665"
                           y3="2.41595"
                           yFract="0.31110124"
                           z3="9.67913"
                           zFract="0.37252353"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66861"
                           xFract="0.47240593"
                           y3="5.93657"
                           yFract="0.76445054"
                           z3="9.78195"
                           zFract="0.3764808"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24693"
                           xFract="0.03179711"
                           y3="2.08185"
                           yFract="0.26807927"
                           z3="9.82634"
                           zFract="0.37818925"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06638"
                           xFract="0.00854773"
                           y3="5.76637"
                           yFract="0.74253393"
                           z3="9.69765"
                           zFract="0.37323632"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94396"
                           xFract="0.25032321"
                           y3="2.11701"
                           yFract="0.27260681"
                           z3="5.65925"
                           zFract="0.21780923"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78581"
                           xFract="0.22995828"
                           y3="5.79927"
                           yFract="0.74677046"
                           z3="5.43949"
                           zFract="0.20935126"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72137"
                           xFract="0.73673929"
                           y3="1.95676"
                           yFract="0.25197146"
                           z3="5.65465"
                           zFract="0.21763218"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74737"
                           xFract="0.74008731"
                           y3="5.8111"
                           yFract="0.7482938"
                           z3="5.72662"
                           zFract="0.22040212"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85012"
                           xFract="0.49577893"
                           y3="3.94221"
                           yFract="0.50763733"
                           z3="5.5007"
                           zFract="0.21170707"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.62148"
                           xFract="0.46633702"
                           y3="0.05608"
                           yFract="0.00722141"
                           z3="5.4217"
                           zFract="0.20866657"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62651"
                           xFract="0.98206366"
                           y3="3.82841"
                           yFract="0.49298334"
                           z3="5.51465"
                           zFract="0.21224396"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71305"
                           xFract="0.9932074"
                           y3="0.09006"
                           yFract="0.011597"
                           z3="5.42832"
                           zFract="0.20892136"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97678"
                           xFract="0.25454943"
                           y3="2.17788"
                           yFract="0.28044503"
                           z3="8.49928"
                           zFract="0.3271143"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96742"
                           xFract="0.25334415"
                           y3="5.92549"
                           yFract="0.76302377"
                           z3="8.34888"
                           zFract="0.32132581"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67667"
                           xFract="0.73098329"
                           y3="2.14229"
                           yFract="0.27586211"
                           z3="8.65916"
                           zFract="0.33326765"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78213"
                           xFract="0.74456334"
                           y3="6.35609"
                           yFract="0.81847202"
                           z3="9.38233"
                           zFract="0.36110051"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93188"
                           xFract="0.50630714"
                           y3="4.01108"
                           yFract="0.5165057"
                           z3="8.22844"
                           zFract="0.3166904"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76727"
                           xFract="0.48511036"
                           y3="0.02681"
                           yFract="0.00345232"
                           z3="8.31913"
                           zFract="0.32018081"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72254"
                           xFract="0.99442942"
                           y3="4.05501"
                           yFract="0.52216256"
                           z3="8.17068"
                           zFract="0.31446737"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00178"
                           xFract="0.00022921"
                           y3="0.06519"
                           yFract="0.0083945"
                           z3="8.46469"
                           zFract="0.32578302"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09323"
                           xFract="0.26954467"
                           y3="2.03899"
                           yFract="0.2625602"
                           z3="11.02774"
                           zFract="0.42442789"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98435"
                           xFract="0.25552422"
                           y3="6.01252"
                           yFract="0.7742306"
                           z3="11.18555"
                           zFract="0.43050157"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93667"
                           xFract="0.50692395"
                           y3="4.1376"
                           yFract="0.53279765"
                           z3="11.16077"
                           zFract="0.42954785"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.76338"
                           xFract="0.99968838"
                           y3="4.08048"
                           yFract="0.52544232"
                           z3="11.07516"
                           zFract="0.42625295"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.94892"
                           xFract="0.25096191"
                           y3="4.17753"
                           yFract="0.53793943"
                           z3="11.47776"
                           zFract="0.44174794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95463"
                           xFract="0.25169719"
                           y3="4.06051"
                           yFract="0.52287079"
                           z3="6.90806"
                           zFract="0.26587255"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.83955"
                           xFract="0.23687836"
                           y3="0.22142"
                           yFract="0.02851219"
                           z3="6.96402"
                           zFract="0.26802629"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8135"
                           xFract="0.74860285"
                           y3="3.81884"
                           yFract="0.49175101"
                           z3="6.92269"
                           zFract="0.26643561"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83662"
                           xFract="0.75158"
                           y3="0.15836"
                           yFract="0.02039198"
                           z3="7.07834"
                           zFract="0.27242616"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.79625"
                           xFract="0.4888421"
                           y3="2.41499"
                           yFract="0.31097762"
                           z3="9.67887"
                           zFract="0.37251353"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66795"
                           xFract="0.47232095"
                           y3="5.93949"
                           yFract="0.76482655"
                           z3="9.7804"
                           zFract="0.37642114"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24539"
                           xFract="0.03159881"
                           y3="2.08203"
                           yFract="0.26810245"
                           z3="9.82804"
                           zFract="0.37825468"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06639"
                           xFract="0.00854902"
                           y3="5.76848"
                           yFract="0.74280563"
                           z3="9.69567"
                           zFract="0.37316011"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93885"
                           xFract="0.2496652"
                           y3="2.1224"
                           yFract="0.27330088"
                           z3="5.65564"
                           zFract="0.21767029"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78287"
                           xFract="0.2295797"
                           y3="5.80183"
                           yFract="0.74710011"
                           z3="5.44033"
                           zFract="0.20938359"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72466"
                           xFract="0.73716295"
                           y3="1.95713"
                           yFract="0.25201911"
                           z3="5.6459"
                           zFract="0.21729542"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75453"
                           xFract="0.7410093"
                           y3="5.81691"
                           yFract="0.74904195"
                           z3="5.72191"
                           zFract="0.22022084"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84927"
                           xFract="0.49566947"
                           y3="3.94257"
                           yFract="0.50768369"
                           z3="5.4933"
                           zFract="0.21142226"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6130"
                           xFract="0.46524505"
                           y3="0.06018"
                           yFract="0.00774936"
                           z3="5.42271"
                           zFract="0.20870544"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61656"
                           xFract="0.9807824"
                           y3="3.83041"
                           yFract="0.49324088"
                           z3="5.51034"
                           zFract="0.21207808"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71936"
                           xFract="0.99401993"
                           y3="0.09246"
                           yFract="0.01190605"
                           z3="5.42971"
                           zFract="0.20897485"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97926"
                           xFract="0.25486878"
                           y3="2.17749"
                           yFract="0.28039481"
                           z3="8.49487"
                           zFract="0.32694457"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97085"
                           xFract="0.25378583"
                           y3="5.92925"
                           yFract="0.76350795"
                           z3="8.34877"
                           zFract="0.32132158"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66654"
                           xFract="0.72967885"
                           y3="2.1483"
                           yFract="0.27663602"
                           z3="8.66096"
                           zFract="0.33333693"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77798"
                           xFract="0.74402895"
                           y3="6.35402"
                           yFract="0.81820546"
                           z3="9.38255"
                           zFract="0.36110897"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93616"
                           xFract="0.50685828"
                           y3="4.01797"
                           yFract="0.51739293"
                           z3="8.23383"
                           zFract="0.31689785"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76038"
                           xFract="0.48422313"
                           y3="0.02259"
                           yFract="0.00290891"
                           z3="8.32604"
                           zFract="0.32044676"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72495"
                           xFract="0.99473976"
                           y3="4.05401"
                           yFract="0.52203379"
                           z3="8.16439"
                           zFract="0.31422529"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00092"
                           xFract="0.00011847"
                           y3="0.0555"
                           yFract="0.00714672"
                           z3="8.47064"
                           zFract="0.32601202"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09673"
                           xFract="0.26999536"
                           y3="2.0450"
                           yFract="0.26333411"
                           z3="11.03885"
                           zFract="0.42485548"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9831"
                           xFract="0.25536326"
                           y3="6.02237"
                           yFract="0.77549898"
                           z3="11.17985"
                           zFract="0.43028219"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93414"
                           xFract="0.50659816"
                           y3="4.13698"
                           yFract="0.53271781"
                           z3="11.15849"
                           zFract="0.4294601"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.7535"
                           xFract="0.99841613"
                           y3="4.08358"
                           yFract="0.52584151"
                           z3="11.07043"
                           zFract="0.42607091"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95175"
                           xFract="0.25132633"
                           y3="4.17587"
                           yFract="0.53772567"
                           z3="11.47666"
                           zFract="0.4417056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OOO3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95768"
                           xFract="0.25208993"
                           y3="4.05841"
                           yFract="0.52260038"
                           z3="6.90537"
                           zFract="0.26576901"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84201"
                           xFract="0.23719514"
                           y3="0.22257"
                           yFract="0.02866028"
                           z3="6.96612"
                           zFract="0.26810712"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81058"
                           xFract="0.74822684"
                           y3="3.81825"
                           yFract="0.49167504"
                           z3="6.92587"
                           zFract="0.266558"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83561"
                           xFract="0.75144995"
                           y3="0.1524"
                           yFract="0.01962451"
                           z3="7.07583"
                           zFract="0.27232956"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8007"
                           xFract="0.48941513"
                           y3="2.41392"
                           yFract="0.31083984"
                           z3="9.67873"
                           zFract="0.37250814"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66735"
                           xFract="0.47224368"
                           y3="5.94243"
                           yFract="0.76520513"
                           z3="9.77885"
                           zFract="0.37636149"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24375"
                           xFract="0.03138762"
                           y3="2.08223"
                           yFract="0.2681282"
                           z3="9.82975"
                           zFract="0.37832049"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06641"
                           xFract="0.0085516"
                           y3="5.77059"
                           yFract="0.74307734"
                           z3="9.69373"
                           zFract="0.37308545"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93353"
                           xFract="0.24898014"
                           y3="2.1275"
                           yFract="0.27395761"
                           z3="5.65195"
                           zFract="0.21752827"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78019"
                           xFract="0.22923459"
                           y3="5.80437"
                           yFract="0.74742718"
                           z3="5.44162"
                           zFract="0.20943324"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72788"
                           xFract="0.73757758"
                           y3="1.95771"
                           yFract="0.2520938"
                           z3="5.63696"
                           zFract="0.21695134"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7617"
                           xFract="0.74193258"
                           y3="5.82272"
                           yFract="0.74979011"
                           z3="5.7172"
                           zFract="0.22003956"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8484"
                           xFract="0.49555744"
                           y3="3.94285"
                           yFract="0.50771975"
                           z3="5.48594"
                           zFract="0.21113899"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6047"
                           xFract="0.46417626"
                           y3="0.06409"
                           yFract="0.00825285"
                           z3="5.42386"
                           zFract="0.2087497"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60694"
                           xFract="0.97954364"
                           y3="3.83249"
                           yFract="0.49350872"
                           z3="5.50583"
                           zFract="0.21190451"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72597"
                           xFract="0.9948711"
                           y3="0.09477"
                           yFract="0.01220351"
                           z3="5.43148"
                           zFract="0.20904297"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98167"
                           xFract="0.25517912"
                           y3="2.17712"
                           yFract="0.28034716"
                           z3="8.48915"
                           zFract="0.32672442"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97378"
                           xFract="0.25416313"
                           y3="5.93264"
                           yFract="0.76394447"
                           z3="8.34853"
                           zFract="0.32131234"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.65726"
                           xFract="0.72848387"
                           y3="2.15412"
                           yFract="0.27738546"
                           z3="8.66257"
                           zFract="0.33339889"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77393"
                           xFract="0.74350743"
                           y3="6.35166"
                           yFract="0.81790157"
                           z3="9.38293"
                           zFract="0.3611236"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9401"
                           xFract="0.50736563"
                           y3="4.02582"
                           yFract="0.51840377"
                           z3="8.23916"
                           zFract="0.31710298"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7532"
                           xFract="0.48329857"
                           y3="0.01882"
                           yFract="0.00242345"
                           z3="8.3331"
                           zFract="0.32071848"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72733"
                           xFract="0.99504623"
                           y3="4.05317"
                           yFract="0.52192562"
                           z3="8.15859"
                           zFract="0.31400206"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00065"
                           xFract="0.0000837"
                           y3="0.04604"
                           yFract="0.00592856"
                           z3="8.47635"
                           zFract="0.32623179"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10046"
                           xFract="0.27047568"
                           y3="2.05127"
                           yFract="0.26414149"
                           z3="11.05058"
                           zFract="0.42530694"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98139"
                           xFract="0.25514306"
                           y3="6.03271"
                           yFract="0.77683046"
                           z3="11.17391"
                           zFract="0.43005357"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93137"
                           xFract="0.50624147"
                           y3="4.13643"
                           yFract="0.53264699"
                           z3="11.15584"
                           zFract="0.42935811"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.74393"
                           xFract="0.99718381"
                           y3="4.08674"
                           yFract="0.52624842"
                           z3="11.06577"
                           zFract="0.42589156"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95457"
                           xFract="0.25168946"
                           y3="4.17398"
                           yFract="0.53748229"
                           z3="11.47556"
                           zFract="0.44166327"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96067"
                           xFract="0.25247495"
                           y3="4.0563"
                           yFract="0.52232867"
                           z3="6.90263"
                           zFract="0.26566356"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84453"
                           xFract="0.23751964"
                           y3="0.22364"
                           yFract="0.02879806"
                           z3="6.96818"
                           zFract="0.2681864"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80768"
                           xFract="0.74785341"
                           y3="3.8177"
                           yFract="0.49160421"
                           z3="6.92894"
                           zFract="0.26667616"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83454"
                           xFract="0.75131216"
                           y3="0.14643"
                           yFract="0.01885575"
                           z3="7.07335"
                           zFract="0.27223411"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80511"
                           xFract="0.489983"
                           y3="2.41273"
                           yFract="0.3106866"
                           z3="9.67869"
                           zFract="0.3725066"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66683"
                           xFract="0.47217672"
                           y3="5.94539"
                           yFract="0.76558629"
                           z3="9.7773"
                           zFract="0.37630183"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24202"
                           xFract="0.03116485"
                           y3="2.08244"
                           yFract="0.26815524"
                           z3="9.83146"
                           zFract="0.3783863"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06646"
                           xFract="0.00855804"
                           y3="5.7727"
                           yFract="0.74334904"
                           z3="9.69181"
                           zFract="0.37301155"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92801"
                           xFract="0.24826933"
                           y3="2.13232"
                           yFract="0.27457828"
                           z3="5.64819"
                           zFract="0.21738356"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77778"
                           xFract="0.22892426"
                           y3="5.80687"
                           yFract="0.74774911"
                           z3="5.44338"
                           zFract="0.20950097"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73101"
                           xFract="0.73798063"
                           y3="1.95846"
                           yFract="0.25219037"
                           z3="5.62794"
                           zFract="0.21660419"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76882"
                           xFract="0.74284942"
                           y3="5.82852"
                           yFract="0.75053697"
                           z3="5.71252"
                           zFract="0.21985944"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84754"
                           xFract="0.4954467"
                           y3="3.94306"
                           yFract="0.50774679"
                           z3="5.47869"
                           zFract="0.21085996"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.59661"
                           xFract="0.46313451"
                           y3="0.06779"
                           yFract="0.0087293"
                           z3="5.42515"
                           zFract="0.20879935"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5977"
                           xFract="0.97835381"
                           y3="3.83462"
                           yFract="0.493783"
                           z3="5.50114"
                           zFract="0.211724"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73287"
                           xFract="0.99575961"
                           y3="0.0970"
                           yFract="0.01249066"
                           z3="5.43365"
                           zFract="0.20912649"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98396"
                           xFract="0.255474"
                           y3="2.17676"
                           yFract="0.28030081"
                           z3="8.48218"
                           zFract="0.32645617"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97617"
                           xFract="0.25447089"
                           y3="5.93563"
                           yFract="0.7643295"
                           z3="8.34814"
                           zFract="0.32129733"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6489"
                           xFract="0.72740735"
                           y3="2.1597"
                           yFract="0.27810399"
                           z3="8.66392"
                           zFract="0.33345085"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77002"
                           xFract="0.74300394"
                           y3="6.34902"
                           yFract="0.81756162"
                           z3="9.38347"
                           zFract="0.36114438"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94367"
                           xFract="0.50782534"
                           y3="4.0346"
                           yFract="0.51953437"
                           z3="8.24437"
                           zFract="0.3173035"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74578"
                           xFract="0.48234309"
                           y3="0.01555"
                           yFract="0.00200237"
                           z3="8.34025"
                           zFract="0.32099366"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72966"
                           xFract="0.99534626"
                           y3="4.05248"
                           yFract="0.52183677"
                           z3="8.15328"
                           zFract="0.3137977"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00093"
                           xFract="0.00011976"
                           y3="0.03687"
                           yFract="0.00474774"
                           z3="8.48183"
                           zFract="0.3264427"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10433"
                           xFract="0.27097401"
                           y3="2.05781"
                           yFract="0.26498365"
                           z3="11.06282"
                           zFract="0.42577802"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97921"
                           xFract="0.25486235"
                           y3="6.04345"
                           yFract="0.77821345"
                           z3="11.16779"
                           zFract="0.42981803"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9284"
                           xFract="0.50585902"
                           y3="4.13594"
                           yFract="0.53258389"
                           z3="11.15287"
                           zFract="0.4292438"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.73472"
                           xFract="0.99599784"
                           y3="4.08992"
                           yFract="0.52665791"
                           z3="11.06119"
                           zFract="0.42571529"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95738"
                           xFract="0.2520513"
                           y3="4.17191"
                           yFract="0.53721574"
                           z3="11.47446"
                           zFract="0.44162093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96358"
                           xFract="0.25284967"
                           y3="4.05419"
                           yFract="0.52205697"
                           z3="6.89983"
                           zFract="0.2655558"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84709"
                           xFract="0.23784929"
                           y3="0.22464"
                           yFract="0.02892683"
                           z3="6.9702"
                           zFract="0.26826415"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80481"
                           xFract="0.74748384"
                           y3="3.81718"
                           yFract="0.49153725"
                           z3="6.93188"
                           zFract="0.26678931"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8334"
                           xFract="0.75116537"
                           y3="0.14043"
                           yFract="0.01808313"
                           z3="7.07092"
                           zFract="0.27214059"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80947"
                           xFract="0.49054444"
                           y3="2.41143"
                           yFract="0.3105192"
                           z3="9.67878"
                           zFract="0.37251006"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66637"
                           xFract="0.47211749"
                           y3="5.94837"
                           yFract="0.76597002"
                           z3="9.77574"
                           zFract="0.37624179"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.24022"
                           xFract="0.03093307"
                           y3="2.08267"
                           yFract="0.26818486"
                           z3="9.83318"
                           zFract="0.3784525"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06654"
                           xFract="0.00856834"
                           y3="5.7748"
                           yFract="0.74361946"
                           z3="9.68993"
                           zFract="0.3729392"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92233"
                           xFract="0.24753792"
                           y3="2.13686"
                           yFract="0.27516289"
                           z3="5.64438"
                           zFract="0.21723692"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77567"
                           xFract="0.22865255"
                           y3="5.80929"
                           yFract="0.74806073"
                           z3="5.4456"
                           zFract="0.20958642"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73401"
                           xFract="0.73836694"
                           y3="1.95935"
                           yFract="0.25230498"
                           z3="5.61888"
                           zFract="0.21625549"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77584"
                           xFract="0.74375338"
                           y3="5.83431"
                           yFract="0.75128255"
                           z3="5.70791"
                           zFract="0.21968202"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8467"
                           xFract="0.49533854"
                           y3="3.94319"
                           yFract="0.50776353"
                           z3="5.47162"
                           zFract="0.21058785"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.58875"
                           xFract="0.46212238"
                           y3="0.07127"
                           yFract="0.00917742"
                           z3="5.42659"
                           zFract="0.20885477"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58887"
                           xFract="0.97721677"
                           y3="3.8368"
                           yFract="0.49406372"
                           z3="5.49629"
                           zFract="0.21153734"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74002"
                           xFract="0.99668032"
                           y3="0.09914"
                           yFract="0.01276623"
                           z3="5.43624"
                           zFract="0.20922617"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98613"
                           xFract="0.25575343"
                           y3="2.17641"
                           yFract="0.28025574"
                           z3="8.47408"
                           zFract="0.32614442"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9780"
                           xFract="0.25470653"
                           y3="5.93819"
                           yFract="0.76465915"
                           z3="8.34755"
                           zFract="0.32127462"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64156"
                           xFract="0.72646218"
                           y3="2.1650"
                           yFract="0.27878647"
                           z3="8.66499"
                           zFract="0.33349203"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76626"
                           xFract="0.74251977"
                           y3="6.34612"
                           yFract="0.81718818"
                           z3="9.38413"
                           zFract="0.36116978"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94686"
                           xFract="0.50823611"
                           y3="4.04423"
                           yFract="0.52077442"
                           z3="8.24939"
                           zFract="0.31749671"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73821"
                           xFract="0.48136831"
                           y3="0.01283"
                           yFract="0.00165212"
                           z3="8.34748"
                           zFract="0.32127193"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73194"
                           xFract="0.99563986"
                           y3="4.05192"
                           yFract="0.52176466"
                           z3="8.14848"
                           zFract="0.31361296"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00173"
                           xFract="0.00022277"
                           y3="0.02801"
                           yFract="0.00360684"
                           z3="8.48706"
                           zFract="0.32664398"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10828"
                           xFract="0.27148265"
                           y3="2.0646"
                           yFract="0.26585799"
                           z3="11.07548"
                           zFract="0.42626527"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97657"
                           xFract="0.25452239"
                           y3="6.05446"
                           yFract="0.7796312"
                           z3="11.1615"
                           zFract="0.42957595"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92522"
                           xFract="0.50544954"
                           y3="4.13552"
                           yFract="0.53252981"
                           z3="11.14958"
                           zFract="0.42911718"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.72591"
                           xFract="0.99486338"
                           y3="4.09309"
                           yFract="0.52706611"
                           z3="11.05669"
                           zFract="0.42554209"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96017"
                           xFract="0.25241057"
                           y3="4.16966"
                           yFract="0.53692601"
                           z3="11.47335"
                           zFract="0.44157821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96642"
                           xFract="0.25321538"
                           y3="4.05209"
                           yFract="0.52178655"
                           z3="6.8970"
                           zFract="0.26544688"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.84969"
                           xFract="0.23818409"
                           y3="0.22557"
                           yFract="0.02904659"
                           z3="6.97217"
                           zFract="0.26833997"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80199"
                           xFract="0.74712071"
                           y3="3.81671"
                           yFract="0.49147673"
                           z3="6.93469"
                           zFract="0.26689746"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83222"
                           xFract="0.75101342"
                           y3="0.13444"
                           yFract="0.0173118"
                           z3="7.06852"
                           zFract="0.27204822"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81375"
                           xFract="0.49109557"
                           y3="2.41003"
                           yFract="0.31033892"
                           z3="9.67899"
                           zFract="0.37251815"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66598"
                           xFract="0.47206727"
                           y3="5.95135"
                           yFract="0.76635376"
                           z3="9.77419"
                           zFract="0.37618214"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23837"
                           xFract="0.03069484"
                           y3="2.08292"
                           yFract="0.26821705"
                           z3="9.8349"
                           zFract="0.3785187"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06663"
                           xFract="0.00857993"
                           y3="5.77689"
                           yFract="0.74388859"
                           z3="9.68808"
                           zFract="0.372868"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91648"
                           xFract="0.24678462"
                           y3="2.14113"
                           yFract="0.27571274"
                           z3="5.64052"
                           zFract="0.21708836"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77388"
                           xFract="0.22842206"
                           y3="5.81161"
                           yFract="0.74835947"
                           z3="5.44826"
                           zFract="0.20968879"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73685"
                           xFract="0.73873265"
                           y3="1.96035"
                           yFract="0.25243375"
                           z3="5.60988"
                           zFract="0.21590911"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78272"
                           xFract="0.74463932"
                           y3="5.84009"
                           yFract="0.75202684"
                           z3="5.70341"
                           zFract="0.21950883"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84588"
                           xFract="0.49523294"
                           y3="3.94325"
                           yFract="0.50777125"
                           z3="5.46477"
                           zFract="0.21032422"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.58116"
                           xFract="0.46114502"
                           y3="0.07452"
                           yFract="0.00959592"
                           z3="5.42821"
                           zFract="0.20891712"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58047"
                           xFract="0.97613511"
                           y3="3.83904"
                           yFract="0.49435216"
                           z3="5.49132"
                           zFract="0.21134605"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74739"
                           xFract="0.99762935"
                           y3="0.10118"
                           yFract="0.01302892"
                           z3="5.43926"
                           zFract="0.20934241"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98815"
                           xFract="0.25601355"
                           y3="2.17609"
                           yFract="0.28021453"
                           z3="8.46495"
                           zFract="0.32579303"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97926"
                           xFract="0.25486878"
                           y3="5.94027"
                           yFract="0.76492699"
                           z3="8.34674"
                           zFract="0.32124345"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63532"
                           xFract="0.72565866"
                           y3="2.16999"
                           yFract="0.27942903"
                           z3="8.66573"
                           zFract="0.33352051"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76271"
                           xFract="0.74206263"
                           y3="6.34299"
                           yFract="0.81678513"
                           z3="9.3849"
                           zFract="0.36119942"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94966"
                           xFract="0.50859667"
                           y3="4.05464"
                           yFract="0.52211491"
                           z3="8.25421"
                           zFract="0.31768222"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73056"
                           xFract="0.48038322"
                           y3="0.01071"
                           yFract="0.00137912"
                           z3="8.35474"
                           zFract="0.32155135"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73416"
                           xFract="0.99592573"
                           y3="4.05149"
                           yFract="0.52170929"
                           z3="8.14416"
                           zFract="0.31344669"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0030"
                           xFract="0.00038631"
                           y3="0.01955"
                           yFract="0.00251745"
                           z3="8.49202"
                           zFract="0.32683488"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11227"
                           xFract="0.27199645"
                           y3="2.07165"
                           yFract="0.26676582"
                           z3="11.08845"
                           zFract="0.42676445"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97346"
                           xFract="0.25412192"
                           y3="6.06565"
                           yFract="0.78107214"
                           z3="11.15506"
                           zFract="0.42932809"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92187"
                           xFract="0.50501816"
                           y3="4.13516"
                           yFract="0.53248345"
                           z3="11.14601"
                           zFract="0.42897978"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.71754"
                           xFract="0.99378557"
                           y3="4.0962"
                           yFract="0.52746658"
                           z3="11.05229"
                           zFract="0.42537275"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96293"
                           xFract="0.25276597"
                           y3="4.16726"
                           yFract="0.53661696"
                           z3="11.47224"
                           zFract="0.44153549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.323">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96917"
                           xFract="0.2535695"
                           y3="4.0500"
                           yFract="0.52151742"
                           z3="6.89413"
                           zFract="0.26533642"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85232"
                           xFract="0.23852275"
                           y3="0.22642"
                           yFract="0.02915604"
                           z3="6.97408"
                           zFract="0.26841348"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79921"
                           xFract="0.74676273"
                           y3="3.81628"
                           yFract="0.49142136"
                           z3="6.93737"
                           zFract="0.26700061"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83098"
                           xFract="0.75085374"
                           y3="0.12844"
                           yFract="0.01653918"
                           z3="7.06615"
                           zFract="0.271957"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81794"
                           xFract="0.49163512"
                           y3="2.40854"
                           yFract="0.31014706"
                           z3="9.67932"
                           zFract="0.37253085"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66564"
                           xFract="0.47202349"
                           y3="5.95433"
                           yFract="0.76673749"
                           z3="9.77265"
                           zFract="0.37612287"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23646"
                           xFract="0.03044889"
                           y3="2.08319"
                           yFract="0.26825182"
                           z3="9.83662"
                           zFract="0.3785849"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06675"
                           xFract="0.00859538"
                           y3="5.77896"
                           yFract="0.74415514"
                           z3="9.68627"
                           zFract="0.37279833"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91051"
                           xFract="0.24601586"
                           y3="2.14513"
                           yFract="0.27622782"
                           z3="5.63663"
                           zFract="0.21693864"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77243"
                           xFract="0.22823534"
                           y3="5.81382"
                           yFract="0.74864405"
                           z3="5.45136"
                           zFract="0.2098081"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73952"
                           xFract="0.73907646"
                           y3="1.96142"
                           yFract="0.25257153"
                           z3="5.6010"
                           zFract="0.21556734"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78942"
                           xFract="0.74550207"
                           y3="5.84585"
                           yFract="0.75276855"
                           z3="5.69903"
                           zFract="0.21934025"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84509"
                           xFract="0.49513122"
                           y3="3.94323"
                           yFract="0.50776868"
                           z3="5.45819"
                           zFract="0.21007097"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.57389"
                           xFract="0.46020886"
                           y3="0.07754"
                           yFract="0.00998481"
                           z3="5.42999"
                           zFract="0.20898563"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57252"
                           xFract="0.97511139"
                           y3="3.84133"
                           yFract="0.49464704"
                           z3="5.48625"
                           zFract="0.21115092"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75495"
                           xFract="0.99860285"
                           y3="0.10313"
                           yFract="0.01328002"
                           z3="5.44272"
                           zFract="0.20947557"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99003"
                           xFract="0.25625563"
                           y3="2.17579"
                           yFract="0.2801759"
                           z3="8.45491"
                           zFract="0.32540662"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97993"
                           xFract="0.25495506"
                           y3="5.94187"
                           yFract="0.76513302"
                           z3="8.3457"
                           zFract="0.32120342"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.63026"
                           xFract="0.72500708"
                           y3="2.1746"
                           yFract="0.28002266"
                           z3="8.6661"
                           zFract="0.33353475"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75938"
                           xFract="0.74163383"
                           y3="6.33965"
                           yFract="0.81635504"
                           z3="9.38575"
                           zFract="0.36123213"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95208"
                           xFract="0.50890829"
                           y3="4.06573"
                           yFract="0.52354297"
                           z3="8.25878"
                           zFract="0.31785811"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7229"
                           xFract="0.47939684"
                           y3="0.00921"
                           yFract="0.00118597"
                           z3="8.3620"
                           zFract="0.32183076"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73629"
                           xFract="0.99620001"
                           y3="4.05116"
                           yFract="0.5216668"
                           z3="8.14031"
                           zFract="0.31329852"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00471"
                           xFract="0.00060651"
                           y3="0.01154"
                           yFract="0.001486"
                           z3="8.49667"
                           zFract="0.32701385"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11625"
                           xFract="0.27250895"
                           y3="2.07895"
                           yFract="0.26770584"
                           z3="11.10161"
                           zFract="0.42727094"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96989"
                           xFract="0.25366221"
                           y3="6.07691"
                           yFract="0.78252208"
                           z3="11.14852"
                           zFract="0.42907638"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91836"
                           xFract="0.50456617"
                           y3="4.13484"
                           yFract="0.53244225"
                           z3="11.14219"
                           zFract="0.42883276"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.70965"
                           xFract="0.99276958"
                           y3="4.09923"
                           yFract="0.52785676"
                           z3="11.04799"
                           zFract="0.42520725"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96565"
                           xFract="0.25311623"
                           y3="4.16473"
                           yFract="0.53629117"
                           z3="11.47112"
                           zFract="0.44149238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11s12;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97184"
                           xFract="0.25391331"
                           y3="4.04793"
                           yFract="0.52125087"
                           z3="6.89123"
                           zFract="0.2652248"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85497"
                           xFract="0.23886399"
                           y3="0.22719"
                           yFract="0.0292552"
                           z3="6.97595"
                           zFract="0.26848545"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79648"
                           xFract="0.74641119"
                           y3="3.8159"
                           yFract="0.49137243"
                           z3="6.93989"
                           zFract="0.2670976"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82969"
                           xFract="0.75068763"
                           y3="0.12246"
                           yFract="0.01576914"
                           z3="7.06382"
                           zFract="0.27186733"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82202"
                           xFract="0.4921605"
                           y3="2.40696"
                           yFract="0.3099436"
                           z3="9.67977"
                           zFract="0.37254817"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66535"
                           xFract="0.47198614"
                           y3="5.95731"
                           yFract="0.76712122"
                           z3="9.77112"
                           zFract="0.37606398"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23452"
                           xFract="0.03019908"
                           y3="2.08349"
                           yFract="0.26829045"
                           z3="9.83833"
                           zFract="0.37865071"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0669"
                           xFract="0.0086147"
                           y3="5.78101"
                           yFract="0.74441912"
                           z3="9.6845"
                           zFract="0.37273021"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90446"
                           xFract="0.24523681"
                           y3="2.14888"
                           yFract="0.27671071"
                           z3="5.63273"
                           zFract="0.21678854"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77133"
                           xFract="0.22809369"
                           y3="5.81589"
                           yFract="0.74891061"
                           z3="5.45486"
                           zFract="0.20994281"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74199"
                           xFract="0.73939452"
                           y3="1.96254"
                           yFract="0.25271575"
                           z3="5.59233"
                           zFract="0.21523366"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7959"
                           xFract="0.7463365"
                           y3="5.85158"
                           yFract="0.7535064"
                           z3="5.69481"
                           zFract="0.21917783"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84436"
                           xFract="0.49503721"
                           y3="3.94314"
                           yFract="0.50775709"
                           z3="5.45193"
                           zFract="0.20983004"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.56697"
                           xFract="0.45931778"
                           y3="0.08034"
                           yFract="0.01034536"
                           z3="5.43192"
                           zFract="0.20905991"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56503"
                           xFract="0.9741469"
                           y3="3.84367"
                           yFract="0.49494836"
                           z3="5.48111"
                           zFract="0.2109531"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76266"
                           xFract="0.99959566"
                           y3="0.10497"
                           yFract="0.01351696"
                           z3="5.44661"
                           zFract="0.20962529"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99176"
                           xFract="0.25647841"
                           y3="2.1755"
                           yFract="0.28013856"
                           z3="8.44408"
                           zFract="0.3249898"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98001"
                           xFract="0.25496536"
                           y3="5.94298"
                           yFract="0.76527595"
                           z3="8.34441"
                           zFract="0.32115377"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62644"
                           xFract="0.72451518"
                           y3="2.17879"
                           yFract="0.28056221"
                           z3="8.66609"
                           zFract="0.33353437"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7563"
                           xFract="0.74123722"
                           y3="6.33612"
                           yFract="0.81590049"
                           z3="9.38666"
                           zFract="0.36126716"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95413"
                           xFract="0.50917227"
                           y3="4.07744"
                           yFract="0.52505086"
                           z3="8.26311"
                           zFract="0.31802476"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71531"
                           xFract="0.47841948"
                           y3="0.00839"
                           yFract="0.00108038"
                           z3="8.36922"
                           zFract="0.32210864"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73831"
                           xFract="0.99646012"
                           y3="4.05093"
                           yFract="0.52163718"
                           z3="8.13693"
                           zFract="0.31316843"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00681"
                           xFract="0.00087692"
                           y3="0.00405"
                           yFract="0.00052152"
                           z3="8.5010"
                           zFract="0.3271805"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12019"
                           xFract="0.2730163"
                           y3="2.08648"
                           yFract="0.26867547"
                           z3="11.11486"
                           zFract="0.4277809"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96586"
                           xFract="0.25314327"
                           y3="6.08814"
                           yFract="0.78396817"
                           z3="11.1419"
                           zFract="0.4288216"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91471"
                           xFract="0.50409617"
                           y3="4.13457"
                           yFract="0.53240748"
                           z3="11.13813"
                           zFract="0.4286765"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.70226"
                           xFract="0.99181797"
                           y3="4.10213"
                           yFract="0.52823019"
                           z3="11.04379"
                           zFract="0.42504561"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96832"
                           xFract="0.25346004"
                           y3="4.1621"
                           yFract="0.53595251"
                           z3="11.46998"
                           zFract="0.44144851"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3OO4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s7s12;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.325">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97441"
                           xFract="0.25424425"
                           y3="4.04589"
                           yFract="0.52098818"
                           z3="6.8883"
                           zFract="0.26511204"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.85764"
                           xFract="0.23920781"
                           y3="0.22788"
                           yFract="0.02934405"
                           z3="6.97776"
                           zFract="0.26855511"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79382"
                           xFract="0.74606866"
                           y3="3.81556"
                           yFract="0.49132865"
                           z3="6.94227"
                           zFract="0.2671892"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82836"
                           xFract="0.75051637"
                           y3="0.11649"
                           yFract="0.01500039"
                           z3="7.06153"
                           zFract="0.27177919"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82599"
                           xFract="0.49267171"
                           y3="2.4053"
                           yFract="0.30972984"
                           z3="9.68035"
                           zFract="0.37257049"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66511"
                           xFract="0.47195524"
                           y3="5.96029"
                           yFract="0.76750496"
                           z3="9.76962"
                           zFract="0.37600625"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23255"
                           xFract="0.0299454"
                           y3="2.08381"
                           yFract="0.26833166"
                           z3="9.84005"
                           zFract="0.37871691"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06707"
                           xFract="0.00863659"
                           y3="5.78305"
                           yFract="0.74468181"
                           z3="9.68277"
                           zFract="0.37266363"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89836"
                           xFract="0.24445131"
                           y3="2.15237"
                           yFract="0.27716011"
                           z3="5.62883"
                           zFract="0.21663844"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7706"
                           xFract="0.22799969"
                           y3="5.81779"
                           yFract="0.74915527"
                           z3="5.45873"
                           zFract="0.21009175"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74424"
                           xFract="0.73968426"
                           y3="1.96366"
                           yFract="0.25285998"
                           z3="5.58391"
                           zFract="0.21490959"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80212"
                           xFract="0.74713745"
                           y3="5.85727"
                           yFract="0.7542391"
                           z3="5.69078"
                           zFract="0.21902273"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84371"
                           xFract="0.49495351"
                           y3="3.94298"
                           yFract="0.50773649"
                           z3="5.44602"
                           zFract="0.20960258"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.56042"
                           xFract="0.45847434"
                           y3="0.08289"
                           yFract="0.01067372"
                           z3="5.43402"
                           zFract="0.20914073"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55801"
                           xFract="0.97324294"
                           y3="3.84604"
                           yFract="0.49525355"
                           z3="5.47593"
                           zFract="0.21075374"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00467"
                           xFract="0.00060135"
                           y3="0.1067"
                           yFract="0.01373973"
                           z3="5.45091"
                           zFract="0.20979078"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99334"
                           xFract="0.25668186"
                           y3="2.17523"
                           yFract="0.28010379"
                           z3="8.43259"
                           zFract="0.32454758"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97952"
                           xFract="0.25490226"
                           y3="5.94359"
                           yFract="0.7653545"
                           z3="8.34284"
                           zFract="0.32109335"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62388"
                           xFract="0.72418553"
                           y3="2.18253"
                           yFract="0.28104381"
                           z3="8.66568"
                           zFract="0.33351859"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75348"
                           xFract="0.74087409"
                           y3="6.33244"
                           yFract="0.81542661"
                           z3="9.38761"
                           zFract="0.36130372"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95582"
                           xFract="0.50938989"
                           y3="4.08968"
                           yFract="0.52662701"
                           z3="8.26715"
                           zFract="0.31818024"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70783"
                           xFract="0.47745628"
                           y3="0.00828"
                           yFract="0.00106621"
                           z3="8.37639"
                           zFract="0.3223846"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74019"
                           xFract="0.99670221"
                           y3="4.05076"
                           yFract="0.52161529"
                           z3="8.13399"
                           zFract="0.31305528"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.00924"
                           xFract="0.00118983"
                           y3="7.76296"
                           yFract="0.99963429"
                           z3="8.50498"
                           zFract="0.32733368"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12404"
                           xFract="0.27351207"
                           y3="2.09425"
                           yFract="0.26967602"
                           z3="11.12812"
                           zFract="0.42829124"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96138"
                           xFract="0.25256638"
                           y3="6.09928"
                           yFract="0.78540266"
                           z3="11.13523"
                           zFract="0.42856489"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91096"
                           xFract="0.50361328"
                           y3="4.13434"
                           yFract="0.53237786"
                           z3="11.13386"
                           zFract="0.42851216"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6954"
                           xFract="0.99093461"
                           y3="4.10487"
                           yFract="0.52858302"
                           z3="11.0397"
                           zFract="0.42488819"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97093"
                           xFract="0.25379613"
                           y3="4.15937"
                           yFract="0.53560097"
                           z3="11.46884"
                           zFract="0.44140463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.326">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97689"
                           xFract="0.2545636"
                           y3="4.04387"
                           yFract="0.52072806"
                           z3="6.88535"
                           zFract="0.2649985"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86032"
                           xFract="0.23955291"
                           y3="0.22849"
                           yFract="0.0294226"
                           z3="6.97951"
                           zFract="0.26862246"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79122"
                           xFract="0.74573386"
                           y3="3.81527"
                           yFract="0.4912913"
                           z3="6.9445"
                           zFract="0.26727502"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82699"
                           xFract="0.75033995"
                           y3="0.11055"
                           yFract="0.01423549"
                           z3="7.05927"
                           zFract="0.27169221"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82982"
                           xFract="0.4931649"
                           y3="2.40358"
                           yFract="0.30950836"
                           z3="9.68104"
                           zFract="0.37259705"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66492"
                           xFract="0.47193077"
                           y3="5.96325"
                           yFract="0.76788612"
                           z3="9.76813"
                           zFract="0.3759489"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.23057"
                           xFract="0.02969044"
                           y3="2.08416"
                           yFract="0.26837673"
                           z3="9.84175"
                           zFract="0.37878234"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06728"
                           xFract="0.00866363"
                           y3="5.78505"
                           yFract="0.74493935"
                           z3="9.68108"
                           zFract="0.37259859"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89224"
                           xFract="0.24366324"
                           y3="2.15559"
                           yFract="0.27757475"
                           z3="5.62495"
                           zFract="0.21648911"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77025"
                           xFract="0.22795462"
                           y3="5.81951"
                           yFract="0.74937675"
                           z3="5.46295"
                           zFract="0.21025417"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74624"
                           xFract="0.7399418"
                           y3="1.96477"
                           yFract="0.25300291"
                           z3="5.57579"
                           zFract="0.21459708"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80806"
                           xFract="0.74790234"
                           y3="5.86292"
                           yFract="0.75496665"
                           z3="5.68695"
                           zFract="0.21887532"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84314"
                           xFract="0.49488012"
                           y3="3.94277"
                           yFract="0.50770944"
                           z3="5.44051"
                           zFract="0.20939052"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.55431"
                           xFract="0.45768755"
                           y3="0.08519"
                           yFract="0.01096989"
                           z3="5.43628"
                           zFract="0.20922771"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55144"
                           xFract="0.97239692"
                           y3="3.84845"
                           yFract="0.49556388"
                           z3="5.47075"
                           zFract="0.21055437"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01256"
                           xFract="0.00161735"
                           y3="0.10833"
                           yFract="0.01394963"
                           z3="5.45561"
                           zFract="0.20997167"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99476"
                           xFract="0.25686471"
                           y3="2.17497"
                           yFract="0.28007031"
                           z3="8.42058"
                           zFract="0.32408535"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97845"
                           xFract="0.25476448"
                           y3="5.94368"
                           yFract="0.76536609"
                           z3="8.3410"
                           zFract="0.32102253"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62259"
                           xFract="0.72401942"
                           y3="2.1858"
                           yFract="0.28146488"
                           z3="8.66485"
                           zFract="0.33348664"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75095"
                           xFract="0.7405483"
                           y3="6.32864"
                           yFract="0.81493729"
                           z3="9.38858"
                           zFract="0.36134105"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95716"
                           xFract="0.50956244"
                           y3="4.10236"
                           yFract="0.52825981"
                           z3="8.27092"
                           zFract="0.31832534"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70052"
                           xFract="0.47651498"
                           y3="0.0089"
                           yFract="0.00114605"
                           z3="8.38348"
                           zFract="0.32265747"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74192"
                           xFract="0.99692498"
                           y3="4.05065"
                           yFract="0.52160112"
                           z3="8.13149"
                           zFract="0.31295906"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01198"
                           xFract="0.00154266"
                           y3="7.75672"
                           yFract="0.99883077"
                           z3="8.50861"
                           zFract="0.32747339"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12778"
                           xFract="0.27399366"
                           y3="2.10226"
                           yFract="0.27070746"
                           z3="11.14134"
                           zFract="0.42880004"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95645"
                           xFract="0.25193155"
                           y3="6.11024"
                           yFract="0.78681398"
                           z3="11.12853"
                           zFract="0.42830702"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90712"
                           xFract="0.5031188"
                           y3="4.13414"
                           yFract="0.53235211"
                           z3="11.12939"
                           zFract="0.42834012"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68908"
                           xFract="0.99012079"
                           y3="4.1074"
                           yFract="0.52890881"
                           z3="11.03571"
                           zFract="0.42473463"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97347"
                           xFract="0.25412321"
                           y3="4.15658"
                           yFract="0.5352417"
                           z3="11.46768"
                           zFract="0.44135999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97928"
                           xFract="0.25487136"
                           y3="4.04188"
                           yFract="0.52047181"
                           z3="6.88237"
                           zFract="0.26488381"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8630"
                           xFract="0.23989801"
                           y3="0.22902"
                           yFract="0.02949084"
                           z3="6.9812"
                           zFract="0.26868751"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7887"
                           xFract="0.74540936"
                           y3="3.81503"
                           yFract="0.4912604"
                           z3="6.94658"
                           zFract="0.26735508"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82559"
                           xFract="0.75015967"
                           y3="0.10464"
                           yFract="0.01347446"
                           z3="7.05704"
                           zFract="0.27160638"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.83351"
                           xFract="0.49364006"
                           y3="2.40179"
                           yFract="0.30927786"
                           z3="9.68186"
                           zFract="0.37262861"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66476"
                           xFract="0.47191017"
                           y3="5.96621"
                           yFract="0.76826727"
                           z3="9.76668"
                           zFract="0.3758931"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22859"
                           xFract="0.02943547"
                           y3="2.08454"
                           yFract="0.26842566"
                           z3="9.84346"
                           zFract="0.37884815"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06752"
                           xFract="0.00869453"
                           y3="5.78704"
                           yFract="0.7451956"
                           z3="9.67943"
                           zFract="0.37253508"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88612"
                           xFract="0.24287517"
                           y3="2.15858"
                           yFract="0.27795977"
                           z3="5.62109"
                           zFract="0.21634055"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77026"
                           xFract="0.22795591"
                           y3="5.82104"
                           yFract="0.74957377"
                           z3="5.46748"
                           zFract="0.21042852"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7480"
                           xFract="0.74016843"
                           y3="1.96584"
                           yFract="0.25314069"
                           z3="5.56802"
                           zFract="0.21429803"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81368"
                           xFract="0.74862603"
                           y3="5.86854"
                           yFract="0.75569033"
                           z3="5.68333"
                           zFract="0.218736"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84267"
                           xFract="0.49481959"
                           y3="3.9425"
                           yFract="0.50767468"
                           z3="5.43542"
                           zFract="0.20919461"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.54865"
                           xFract="0.45695872"
                           y3="0.08725"
                           yFract="0.01123516"
                           z3="5.43869"
                           zFract="0.20932047"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54533"
                           xFract="0.97161014"
                           y3="3.8509"
                           yFract="0.49587937"
                           z3="5.46559"
                           zFract="0.21035578"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02049"
                           xFract="0.00263849"
                           y3="0.10985"
                           yFract="0.01414536"
                           z3="5.46071"
                           zFract="0.21016796"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99607"
                           xFract="0.2570334"
                           y3="2.17477"
                           yFract="0.28004455"
                           z3="8.40815"
                           zFract="0.32360695"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97683"
                           xFract="0.25455587"
                           y3="5.94325"
                           yFract="0.76531072"
                           z3="8.33889"
                           zFract="0.32094132"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62257"
                           xFract="0.72401684"
                           y3="2.1886"
                           yFract="0.28182544"
                           z3="8.66362"
                           zFract="0.3334393"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74873"
                           xFract="0.74026243"
                           y3="6.32472"
                           yFract="0.81443251"
                           z3="9.38956"
                           zFract="0.36137877"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95817"
                           xFract="0.5096925"
                           y3="4.11536"
                           yFract="0.52993381"
                           z3="8.27439"
                           zFract="0.31845889"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69343"
                           xFract="0.475602"
                           y3="0.01028"
                           yFract="0.00132375"
                           z3="8.39046"
                           zFract="0.32292611"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74349"
                           xFract="0.99712715"
                           y3="4.05058"
                           yFract="0.52159211"
                           z3="8.12942"
                           zFract="0.31287939"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01497"
                           xFract="0.00192768"
                           y3="7.75118"
                           yFract="0.99811739"
                           z3="8.51189"
                           zFract="0.32759962"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1314"
                           xFract="0.27445981"
                           y3="2.11048"
                           yFract="0.27176595"
                           z3="11.15444"
                           zFract="0.42930423"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95111"
                           xFract="0.25124392"
                           y3="6.12097"
                           yFract="0.78819568"
                           z3="11.12184"
                           zFract="0.42804954"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90322"
                           xFract="0.5026166"
                           y3="4.13396"
                           yFract="0.53232893"
                           z3="11.12474"
                           zFract="0.42816115"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68331"
                           xFract="0.98937778"
                           y3="4.1097"
                           yFract="0.52920498"
                           z3="11.03184"
                           zFract="0.42458568"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97594"
                           xFract="0.25444127"
                           y3="4.15373"
                           yFract="0.53487471"
                           z3="11.4665"
                           zFract="0.44131457"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.328">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98157"
                           xFract="0.25516624"
                           y3="4.03993"
                           yFract="0.52022071"
                           z3="6.87938"
                           zFract="0.26476873"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86569"
                           xFract="0.2402444"
                           y3="0.22946"
                           yFract="0.0295475"
                           z3="6.98284"
                           zFract="0.26875063"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78625"
                           xFract="0.74509387"
                           y3="3.81483"
                           yFract="0.49123464"
                           z3="6.94849"
                           zFract="0.26742859"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82415"
                           xFract="0.74997425"
                           y3="0.09875"
                           yFract="0.01271601"
                           z3="7.05484"
                           zFract="0.27152171"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.83706"
                           xFract="0.4940972"
                           y3="2.39994"
                           yFract="0.30903964"
                           z3="9.68278"
                           zFract="0.37266401"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66463"
                           xFract="0.47189343"
                           y3="5.96916"
                           yFract="0.76864715"
                           z3="9.76525"
                           zFract="0.37583806"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22661"
                           xFract="0.02918051"
                           y3="2.08495"
                           yFract="0.26847846"
                           z3="9.84515"
                           zFract="0.3789132"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06779"
                           xFract="0.0087293"
                           y3="5.78899"
                           yFract="0.7454467"
                           z3="9.67783"
                           zFract="0.3724735"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88003"
                           xFract="0.24209096"
                           y3="2.16131"
                           yFract="0.27831131"
                           z3="5.61725"
                           zFract="0.21619276"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77065"
                           xFract="0.22800613"
                           y3="5.82237"
                           yFract="0.74974504"
                           z3="5.4723"
                           zFract="0.21061403"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7495"
                           xFract="0.74036159"
                           y3="1.96684"
                           yFract="0.25326946"
                           z3="5.56066"
                           zFract="0.21401476"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81898"
                           xFract="0.74930851"
                           y3="5.87412"
                           yFract="0.75640887"
                           z3="5.67993"
                           zFract="0.21860514"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84229"
                           xFract="0.49477066"
                           y3="3.94218"
                           yFract="0.50763347"
                           z3="5.43079"
                           zFract="0.20901642"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.54348"
                           xFract="0.45629298"
                           y3="0.08906"
                           yFract="0.01146823"
                           z3="5.44128"
                           zFract="0.20942015"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53965"
                           xFract="0.97087872"
                           y3="3.8534"
                           yFract="0.49620129"
                           z3="5.46048"
                           zFract="0.21015911"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0284"
                           xFract="0.00365706"
                           y3="0.11129"
                           yFract="0.01433078"
                           z3="5.46616"
                           zFract="0.21037771"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99727"
                           xFract="0.25718793"
                           y3="2.17461"
                           yFract="0.28002395"
                           z3="8.39544"
                           zFract="0.32311778"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97469"
                           xFract="0.25428031"
                           y3="5.94231"
                           yFract="0.76518968"
                           z3="8.33649"
                           zFract="0.32084895"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62381"
                           xFract="0.72417652"
                           y3="2.19093"
                           yFract="0.28212547"
                           z3="8.66197"
                           zFract="0.3333758"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74681"
                           xFract="0.74001519"
                           y3="6.32072"
                           yFract="0.81391743"
                           z3="9.39054"
                           zFract="0.36141649"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95889"
                           xFract="0.50978521"
                           y3="4.1286"
                           yFract="0.53163872"
                           z3="8.27757"
                           zFract="0.31858128"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68662"
                           xFract="0.47472508"
                           y3="0.01242"
                           yFract="0.00159932"
                           z3="8.39734"
                           zFract="0.3231909"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74488"
                           xFract="0.99730614"
                           y3="4.05053"
                           yFract="0.52158567"
                           z3="8.12777"
                           zFract="0.31281588"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.01817"
                           xFract="0.00233975"
                           y3="7.74638"
                           yFract="0.99749929"
                           z3="8.51486"
                           zFract="0.32771393"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13488"
                           xFract="0.27490793"
                           y3="2.1189"
                           yFract="0.27285019"
                           z3="11.16732"
                           zFract="0.42979994"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94538"
                           xFract="0.25050607"
                           y3="6.13143"
                           yFract="0.78954261"
                           z3="11.11515"
                           zFract="0.42779206"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8993"
                           xFract="0.50211182"
                           y3="4.13379"
                           yFract="0.53230704"
                           z3="11.11991"
                           zFract="0.42797526"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67809"
                           xFract="0.98870561"
                           y3="4.11174"
                           yFract="0.52946767"
                           z3="11.02809"
                           zFract="0.42444136"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97832"
                           xFract="0.25474774"
                           y3="4.15083"
                           yFract="0.53450127"
                           z3="11.46532"
                           zFract="0.44126916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98375"
                           xFract="0.25544696"
                           y3="4.03801"
                           yFract="0.51997347"
                           z3="6.87637"
                           zFract="0.26465288"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.86837"
                           xFract="0.24058951"
                           y3="0.22983"
                           yFract="0.02959515"
                           z3="6.98442"
                           zFract="0.26881144"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78387"
                           xFract="0.7447874"
                           y3="3.81469"
                           yFract="0.49121662"
                           z3="6.95025"
                           zFract="0.26749632"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82269"
                           xFract="0.74978624"
                           y3="0.0929"
                           yFract="0.01196271"
                           z3="7.05266"
                           zFract="0.27143781"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84045"
                           xFract="0.49453372"
                           y3="2.39804"
                           yFract="0.30879497"
                           z3="9.68382"
                           zFract="0.37270404"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66452"
                           xFract="0.47187927"
                           y3="5.97209"
                           yFract="0.76902444"
                           z3="9.76384"
                           zFract="0.37578379"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22463"
                           xFract="0.02892555"
                           y3="2.0854"
                           yFract="0.2685364"
                           z3="9.84683"
                           zFract="0.37897785"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0681"
                           xFract="0.00876922"
                           y3="5.79092"
                           yFract="0.74569523"
                           z3="9.67626"
                           zFract="0.37241308"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87399"
                           xFract="0.24131319"
                           y3="2.16379"
                           yFract="0.27863066"
                           z3="5.61343"
                           zFract="0.21604574"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77138"
                           xFract="0.22810013"
                           y3="5.82349"
                           yFract="0.74988926"
                           z3="5.47738"
                           zFract="0.21080954"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75073"
                           xFract="0.74051997"
                           y3="1.96776"
                           yFract="0.25338793"
                           z3="5.55374"
                           zFract="0.21374843"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82392"
                           xFract="0.74994463"
                           y3="5.87964"
                           yFract="0.75711968"
                           z3="5.67678"
                           zFract="0.21848391"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84203"
                           xFract="0.49473718"
                           y3="3.94182"
                           yFract="0.50758711"
                           z3="5.42662"
                           zFract="0.20885593"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.53882"
                           xFract="0.45569291"
                           y3="0.09062"
                           yFract="0.01166911"
                           z3="5.44402"
                           zFract="0.20952561"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53438"
                           xFract="0.97020011"
                           y3="3.85594"
                           yFract="0.49652837"
                           z3="5.45543"
                           zFract="0.20996475"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03626"
                           xFract="0.00466919"
                           y3="0.11266"
                           yFract="0.0145072"
                           z3="5.47196"
                           zFract="0.21060094"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99839"
                           xFract="0.25733215"
                           y3="2.1745"
                           yFract="0.28000979"
                           z3="8.38257"
                           zFract="0.32262245"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97206"
                           xFract="0.25394164"
                           y3="5.94087"
                           yFract="0.76500425"
                           z3="8.33382"
                           zFract="0.32074619"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62627"
                           xFract="0.72449329"
                           y3="2.19278"
                           yFract="0.2823637"
                           z3="8.65994"
                           zFract="0.33329767"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74518"
                           xFract="0.7398053"
                           y3="6.31663"
                           yFract="0.81339076"
                           z3="9.39151"
                           zFract="0.36145382"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95933"
                           xFract="0.50984187"
                           y3="4.14197"
                           yFract="0.53336037"
                           z3="8.28046"
                           zFract="0.31869251"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68014"
                           xFract="0.47389065"
                           y3="0.01533"
                           yFract="0.00197404"
                           z3="8.40409"
                           zFract="0.32345069"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74609"
                           xFract="0.99746195"
                           y3="4.0505"
                           yFract="0.52158181"
                           z3="8.12652"
                           zFract="0.31276778"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02153"
                           xFract="0.00277241"
                           y3="7.74234"
                           yFract="0.99697906"
                           z3="8.51752"
                           zFract="0.32781631"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1382"
                           xFract="0.27533545"
                           y3="2.12753"
                           yFract="0.27396147"
                           z3="11.1799"
                           zFract="0.43028411"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93927"
                           xFract="0.24971928"
                           y3="6.14156"
                           yFract="0.79084705"
                           z3="11.10848"
                           zFract="0.42753535"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89538"
                           xFract="0.50160705"
                           y3="4.13362"
                           yFract="0.53228515"
                           z3="11.11492"
                           zFract="0.42778321"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67342"
                           xFract="0.98810425"
                           y3="4.11349"
                           yFract="0.52969301"
                           z3="11.02447"
                           zFract="0.42430203"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98063"
                           xFract="0.2550452"
                           y3="4.14791"
                           yFract="0.53412527"
                           z3="11.46411"
                           zFract="0.44122259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98584"
                           xFract="0.25571609"
                           y3="4.03614"
                           yFract="0.51973267"
                           z3="6.87334"
                           zFract="0.26453627"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87104"
                           xFract="0.24093332"
                           y3="0.23011"
                           yFract="0.0296312"
                           z3="6.98593"
                           zFract="0.26886955"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78158"
                           xFract="0.74449252"
                           y3="3.81459"
                           yFract="0.49120374"
                           z3="6.95185"
                           zFract="0.2675579"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82121"
                           xFract="0.74959566"
                           y3="0.08707"
                           yFract="0.01121198"
                           z3="7.0505"
                           zFract="0.27135468"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8437"
                           xFract="0.49495223"
                           y3="2.3961"
                           yFract="0.30854516"
                           z3="9.68496"
                           zFract="0.37274792"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66443"
                           xFract="0.47186768"
                           y3="5.97502"
                           yFract="0.76940174"
                           z3="9.76247"
                           zFract="0.37573107"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22267"
                           xFract="0.02867316"
                           y3="2.08587"
                           yFract="0.26859692"
                           z3="9.8485"
                           zFract="0.37904213"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06844"
                           xFract="0.008813"
                           y3="5.79282"
                           yFract="0.74593989"
                           z3="9.67473"
                           zFract="0.37235419"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86804"
                           xFract="0.24054701"
                           y3="2.16604"
                           yFract="0.27892039"
                           z3="5.60961"
                           zFract="0.21589872"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77247"
                           xFract="0.22824049"
                           y3="5.82439"
                           yFract="0.75000515"
                           z3="5.48269"
                           zFract="0.21101391"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75167"
                           xFract="0.74064102"
                           y3="1.96858"
                           yFract="0.25349352"
                           z3="5.54729"
                           zFract="0.21350019"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82848"
                           xFract="0.75053182"
                           y3="5.88511"
                           yFract="0.75782405"
                           z3="5.67388"
                           zFract="0.2183723"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84189"
                           xFract="0.49471915"
                           y3="3.94142"
                           yFract="0.5075356"
                           z3="5.42292"
                           zFract="0.20871352"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.53469"
                           xFract="0.45516109"
                           y3="0.09193"
                           yFract="0.0118378"
                           z3="5.44691"
                           zFract="0.20963683"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52952"
                           xFract="0.96957429"
                           y3="3.85853"
                           yFract="0.49686188"
                           z3="5.45046"
                           zFract="0.20977346"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04402"
                           xFract="0.00566844"
                           y3="0.11396"
                           yFract="0.0146746"
                           z3="5.47811"
                           zFract="0.21083764"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99944"
                           xFract="0.25746736"
                           y3="2.17446"
                           yFract="0.28000464"
                           z3="8.36961"
                           zFract="0.32212365"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96895"
                           xFract="0.25354117"
                           y3="5.93894"
                           yFract="0.76475572"
                           z3="8.33088"
                           zFract="0.32063304"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.62992"
                           xFract="0.7249633"
                           y3="2.19417"
                           yFract="0.28254269"
                           z3="8.65752"
                           zFract="0.33320453"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74383"
                           xFract="0.73963146"
                           y3="6.31249"
                           yFract="0.81285766"
                           z3="9.39246"
                           zFract="0.36149038"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95953"
                           xFract="0.50986762"
                           y3="4.15538"
                           yFract="0.53508718"
                           z3="8.28306"
                           zFract="0.31879258"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67401"
                           xFract="0.47310129"
                           y3="0.01905"
                           yFract="0.00245306"
                           z3="8.41074"
                           zFract="0.32370663"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74709"
                           xFract="0.99759072"
                           y3="4.05046"
                           yFract="0.52157666"
                           z3="8.12566"
                           zFract="0.31273468"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02503"
                           xFract="0.00322311"
                           y3="7.73909"
                           yFract="0.99656056"
                           z3="8.51987"
                           zFract="0.32790675"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14137"
                           xFract="0.27574365"
                           y3="2.13634"
                           yFract="0.27509593"
                           z3="11.19212"
                           zFract="0.43075443"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9328"
                           xFract="0.24888614"
                           y3="6.15131"
                           yFract="0.79210255"
                           z3="11.10185"
                           zFract="0.42728018"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89148"
                           xFract="0.50110484"
                           y3="4.13344"
                           yFract="0.53226197"
                           z3="11.10979"
                           zFract="0.42758577"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66929"
                           xFract="0.98757243"
                           y3="4.11491"
                           yFract="0.52987587"
                           z3="11.02098"
                           zFract="0.42416771"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98284"
                           xFract="0.25532978"
                           y3="4.14497"
                           yFract="0.53374668"
                           z3="11.46289"
                           zFract="0.44117563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.331">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98783"
                           xFract="0.25597234"
                           y3="4.0343"
                           yFract="0.51949574"
                           z3="6.87029"
                           zFract="0.26441888"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8737"
                           xFract="0.24127585"
                           y3="0.23032"
                           yFract="0.02965825"
                           z3="6.9874"
                           zFract="0.26892613"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77937"
                           xFract="0.74420794"
                           y3="3.81454"
                           yFract="0.4911973"
                           z3="6.9533"
                           zFract="0.26761371"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8197"
                           xFract="0.74940122"
                           y3="0.08126"
                           yFract="0.01046383"
                           z3="7.04836"
                           zFract="0.27127231"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84678"
                           xFract="0.49534884"
                           y3="2.39411"
                           yFract="0.30828891"
                           z3="9.6862"
                           zFract="0.37279564"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66435"
                           xFract="0.47185737"
                           y3="5.97794"
                           yFract="0.76977774"
                           z3="9.76113"
                           zFract="0.37567949"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.22072"
                           xFract="0.02842206"
                           y3="2.08639"
                           yFract="0.26866389"
                           z3="9.85016"
                           zFract="0.37910602"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06883"
                           xFract="0.00886322"
                           y3="5.79469"
                           yFract="0.74618069"
                           z3="9.67324"
                           zFract="0.37229684"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86218"
                           xFract="0.23979242"
                           y3="2.16805"
                           yFract="0.27917922"
                           z3="5.60579"
                           zFract="0.2157517"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7739"
                           xFract="0.22842463"
                           y3="5.82508"
                           yFract="0.750094"
                           z3="5.48821"
                           zFract="0.21122636"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75234"
                           xFract="0.74072729"
                           y3="1.9693"
                           yFract="0.25358624"
                           z3="5.54136"
                           zFract="0.21327196"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83267"
                           xFract="0.75107136"
                           y3="5.89052"
                           yFract="0.75852069"
                           z3="5.67123"
                           zFract="0.2182703"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8419"
                           xFract="0.49472044"
                           y3="3.94097"
                           yFract="0.50747766"
                           z3="5.41973"
                           zFract="0.20859075"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.53112"
                           xFract="0.45470138"
                           y3="0.09301"
                           yFract="0.01197687"
                           z3="5.44995"
                           zFract="0.20975384"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52508"
                           xFract="0.96900255"
                           y3="3.86115"
                           yFract="0.49719926"
                           z3="5.44559"
                           zFract="0.20958603"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05167"
                           xFract="0.00665353"
                           y3="0.11521"
                           yFract="0.01483556"
                           z3="5.48456"
                           zFract="0.21108588"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00045"
                           xFract="0.25759741"
                           y3="2.1745"
                           yFract="0.28000979"
                           z3="8.35667"
                           zFract="0.32162563"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96541"
                           xFract="0.25308532"
                           y3="5.93651"
                           yFract="0.76444281"
                           z3="8.32767"
                           zFract="0.32050949"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6347"
                           xFract="0.72557882"
                           y3="2.19511"
                           yFract="0.28266373"
                           z3="8.65472"
                           zFract="0.33309676"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74277"
                           xFract="0.73949497"
                           y3="6.30831"
                           yFract="0.8123194"
                           z3="9.39335"
                           zFract="0.36152464"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9595"
                           xFract="0.50986376"
                           y3="4.16873"
                           yFract="0.53680625"
                           z3="8.28535"
                           zFract="0.31888071"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66827"
                           xFract="0.47236215"
                           y3="0.02357"
                           yFract="0.0030351"
                           z3="8.41729"
                           zFract="0.32395873"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74787"
                           xFract="0.99769116"
                           y3="4.05041"
                           yFract="0.52157022"
                           z3="8.12516"
                           zFract="0.31271543"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.02863"
                           xFract="0.00368668"
                           y3="7.73666"
                           yFract="0.99624765"
                           z3="8.52194"
                           zFract="0.32798642"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14438"
                           xFract="0.27613124"
                           y3="2.14532"
                           yFract="0.27625229"
                           z3="11.20395"
                           zFract="0.43120973"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9260"
                           xFract="0.24801051"
                           y3="6.16066"
                           yFract="0.79330655"
                           z3="11.09524"
                           zFract="0.42702578"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88764"
                           xFract="0.50061037"
                           y3="4.13324"
                           yFract="0.53223622"
                           z3="11.10453"
                           zFract="0.42738333"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6657"
                           xFract="0.98711015"
                           y3="4.11599"
                           yFract="0.53001494"
                           z3="11.01762"
                           zFract="0.42403839"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98495"
                           xFract="0.25560148"
                           y3="4.14202"
                           yFract="0.53336681"
                           z3="11.46165"
                           zFract="0.44112791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98971"
                           xFract="0.25621443"
                           y3="4.0325"
                           yFract="0.51926395"
                           z3="6.86722"
                           zFract="0.26430072"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87634"
                           xFract="0.2416158"
                           y3="0.23044"
                           yFract="0.0296737"
                           z3="6.9888"
                           zFract="0.26898001"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77724"
                           xFract="0.74393366"
                           y3="3.81454"
                           yFract="0.4911973"
                           z3="6.95459"
                           zFract="0.26766336"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81817"
                           xFract="0.7492042"
                           y3="0.07548"
                           yFract="0.00971954"
                           z3="7.04623"
                           zFract="0.27119034"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84972"
                           xFract="0.49572742"
                           y3="2.39209"
                           yFract="0.30802879"
                           z3="9.68753"
                           zFract="0.37284683"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66427"
                           xFract="0.47184707"
                           y3="5.98086"
                           yFract="0.77015375"
                           z3="9.75982"
                           zFract="0.37562907"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21878"
                           xFract="0.02817224"
                           y3="2.08694"
                           yFract="0.26873471"
                           z3="9.8518"
                           zFract="0.37916914"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06925"
                           xFract="0.0089173"
                           y3="5.79653"
                           yFract="0.74641763"
                           z3="9.67179"
                           zFract="0.37224104"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85644"
                           xFract="0.23905328"
                           y3="2.16985"
                           yFract="0.27941101"
                           z3="5.60195"
                           zFract="0.2156039"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77568"
                           xFract="0.22865384"
                           y3="5.82553"
                           yFract="0.75015195"
                           z3="5.4939"
                           zFract="0.21144535"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7527"
                           xFract="0.74077365"
                           y3="1.9699"
                           yFract="0.2536635"
                           z3="5.53595"
                           zFract="0.21306374"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83645"
                           xFract="0.75155811"
                           y3="5.89586"
                           yFract="0.75920832"
                           z3="5.66885"
                           zFract="0.2181787"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84205"
                           xFract="0.49473976"
                           y3="3.94048"
                           yFract="0.50741456"
                           z3="5.41703"
                           zFract="0.20848683"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52813"
                           xFract="0.45431636"
                           y3="0.09384"
                           yFract="0.01208375"
                           z3="5.45314"
                           zFract="0.20987661"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52103"
                           xFract="0.96848103"
                           y3="3.86382"
                           yFract="0.49754307"
                           z3="5.44083"
                           zFract="0.20940283"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05916"
                           xFract="0.00761802"
                           y3="0.1164"
                           yFract="0.0149888"
                           z3="5.49131"
                           zFract="0.21134567"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00141"
                           xFract="0.25772103"
                           y3="2.17461"
                           yFract="0.28002395"
                           z3="8.34386"
                           zFract="0.3211326"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96146"
                           xFract="0.25257668"
                           y3="5.93362"
                           yFract="0.76407067"
                           z3="8.3242"
                           zFract="0.32037594"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64055"
                           xFract="0.72633212"
                           y3="2.1956"
                           yFract="0.28272683"
                           z3="8.65157"
                           zFract="0.33297553"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74198"
                           xFract="0.73939324"
                           y3="6.30412"
                           yFract="0.81177986"
                           z3="9.39415"
                           zFract="0.36155543"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95928"
                           xFract="0.50983543"
                           y3="4.18197"
                           yFract="0.53851116"
                           z3="8.28733"
                           zFract="0.31895692"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66295"
                           xFract="0.4716771"
                           y3="0.02891"
                           yFract="0.00372273"
                           z3="8.42377"
                           zFract="0.32420812"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74842"
                           xFract="0.99776198"
                           y3="4.05034"
                           yFract="0.5215612"
                           z3="8.1250"
                           zFract="0.31270927"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0323"
                           xFract="0.00415926"
                           y3="7.73505"
                           yFract="0.99604033"
                           z3="8.52373"
                           zFract="0.32805531"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14721"
                           xFract="0.27649566"
                           y3="2.15446"
                           yFract="0.27742924"
                           z3="11.21535"
                           zFract="0.43164849"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91887"
                           xFract="0.24709238"
                           y3="6.16962"
                           yFract="0.79446033"
                           z3="11.08867"
                           zFract="0.42677292"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88389"
                           xFract="0.50012748"
                           y3="4.13302"
                           yFract="0.53220789"
                           z3="11.09912"
                           zFract="0.42717511"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66267"
                           xFract="0.98671998"
                           y3="4.1167"
                           yFract="0.53010636"
                           z3="11.01442"
                           zFract="0.42391524"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98697"
                           xFract="0.2558616"
                           y3="4.13908"
                           yFract="0.53298823"
                           z3="11.46039"
                           zFract="0.44107941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.333">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9915"
                           xFract="0.25644493"
                           y3="4.03074"
                           yFract="0.51903732"
                           z3="6.86412"
                           zFract="0.26418141"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.87897"
                           xFract="0.24195447"
                           y3="0.23047"
                           yFract="0.02967756"
                           z3="6.99015"
                           zFract="0.26903197"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7752"
                           xFract="0.74367097"
                           y3="3.81459"
                           yFract="0.49120374"
                           z3="6.95573"
                           zFract="0.26770723"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81663"
                           xFract="0.7490059"
                           y3="0.06972"
                           yFract="0.00897783"
                           z3="7.04412"
                           zFract="0.27110913"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85251"
                           xFract="0.49608669"
                           y3="2.39003"
                           yFract="0.30776353"
                           z3="9.68894"
                           zFract="0.3729011"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66419"
                           xFract="0.47183677"
                           y3="5.98377"
                           yFract="0.77052847"
                           z3="9.75853"
                           zFract="0.37557943"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21687"
                           xFract="0.02792629"
                           y3="2.08753"
                           yFract="0.26881068"
                           z3="9.85343"
                           zFract="0.37923187"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.06972"
                           xFract="0.00897783"
                           y3="5.79834"
                           yFract="0.7466507"
                           z3="9.67037"
                           zFract="0.37218639"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85081"
                           xFract="0.23832831"
                           y3="2.17143"
                           yFract="0.27961446"
                           z3="5.59807"
                           zFract="0.21545457"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.77781"
                           xFract="0.22892812"
                           y3="5.82576"
                           yFract="0.75018157"
                           z3="5.49975"
                           zFract="0.2116705"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75274"
                           xFract="0.7407788"
                           y3="1.97038"
                           yFract="0.25372531"
                           z3="5.53108"
                           zFract="0.21287631"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83983"
                           xFract="0.75199336"
                           y3="5.90112"
                           yFract="0.75988565"
                           z3="5.66671"
                           zFract="0.21809634"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84237"
                           xFract="0.49478096"
                           y3="3.93994"
                           yFract="0.50734503"
                           z3="5.41484"
                           zFract="0.20840255"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52576"
                           xFract="0.45401118"
                           y3="0.09445"
                           yFract="0.0121623"
                           z3="5.45644"
                           zFract="0.21000362"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.51736"
                           xFract="0.96800845"
                           y3="3.86654"
                           yFract="0.49789333"
                           z3="5.43617"
                           zFract="0.20922348"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06648"
                           xFract="0.00856061"
                           y3="0.11752"
                           yFract="0.01513302"
                           z3="5.49833"
                           zFract="0.21161585"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00234"
                           xFract="0.25784079"
                           y3="2.1748"
                           yFract="0.28004842"
                           z3="8.33128"
                           zFract="0.32064843"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95715"
                           xFract="0.25202168"
                           y3="5.93027"
                           yFract="0.76363929"
                           z3="8.3205"
                           zFract="0.32023354"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.64741"
                           xFract="0.72721548"
                           y3="2.19567"
                           yFract="0.28273584"
                           z3="8.64811"
                           zFract="0.33284236"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74143"
                           xFract="0.73932241"
                           y3="6.29995"
                           yFract="0.81124289"
                           z3="9.39485"
                           zFract="0.36158237"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95891"
                           xFract="0.50978779"
                           y3="4.19502"
                           yFract="0.54019161"
                           z3="8.28902"
                           zFract="0.31902196"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65807"
                           xFract="0.4710487"
                           y3="0.03507"
                           yFract="0.00451595"
                           z3="8.43019"
                           zFract="0.32445521"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.7487"
                           xFract="0.99779804"
                           y3="4.05022"
                           yFract="0.52154575"
                           z3="8.12516"
                           zFract="0.31271543"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03602"
                           xFract="0.00463829"
                           y3="7.73431"
                           yFract="0.99594504"
                           z3="8.52525"
                           zFract="0.32811381"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14987"
                           xFract="0.27683819"
                           y3="2.16372"
                           yFract="0.27862165"
                           z3="11.2263"
                           zFract="0.43206992"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91143"
                           xFract="0.24613433"
                           y3="6.17816"
                           yFract="0.79556002"
                           z3="11.08215"
                           zFract="0.42652198"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88025"
                           xFract="0.49965876"
                           y3="4.13275"
                           yFract="0.53217312"
                           z3="11.09359"
                           zFract="0.42696227"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66018"
                           xFract="0.98639934"
                           y3="4.11702"
                           yFract="0.53014757"
                           z3="11.01137"
                           zFract="0.42379785"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98888"
                           xFract="0.25610755"
                           y3="4.13614"
                           yFract="0.53260965"
                           z3="11.45912"
                           zFract="0.44103054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.334">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99319"
                           xFract="0.25666255"
                           y3="4.02902"
                           yFract="0.51881583"
                           z3="6.86101"
                           zFract="0.26406172"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88159"
                           xFract="0.24229184"
                           y3="0.23043"
                           yFract="0.02967241"
                           z3="6.99145"
                           zFract="0.269082"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77324"
                           xFract="0.74341858"
                           y3="3.81469"
                           yFract="0.49121662"
                           z3="6.95672"
                           zFract="0.26774534"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81507"
                           xFract="0.74880502"
                           y3="0.06397"
                           yFract="0.0082374"
                           z3="7.04201"
                           zFract="0.27102792"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85515"
                           xFract="0.49642664"
                           y3="2.38794"
                           yFract="0.3074944"
                           z3="9.69044"
                           zFract="0.37295883"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6641"
                           xFract="0.47182518"
                           y3="5.9867"
                           yFract="0.77090577"
                           z3="9.75728"
                           zFract="0.37553132"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21498"
                           xFract="0.02768292"
                           y3="2.08816"
                           yFract="0.26889181"
                           z3="9.85505"
                           zFract="0.37929422"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07024"
                           xFract="0.00904479"
                           y3="5.80014"
                           yFract="0.74688248"
                           z3="9.66897"
                           zFract="0.3721325"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84531"
                           xFract="0.23762008"
                           y3="2.17281"
                           yFract="0.27979217"
                           z3="5.59413"
                           zFract="0.21530293"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7803"
                           xFract="0.22924876"
                           y3="5.82575"
                           yFract="0.75018028"
                           z3="5.5057"
                           zFract="0.2118995"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75247"
                           xFract="0.74074403"
                           y3="1.97073"
                           yFract="0.25377038"
                           z3="5.52677"
                           zFract="0.21271043"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84281"
                           xFract="0.75237709"
                           y3="5.9063"
                           yFract="0.76055268"
                           z3="5.66483"
                           zFract="0.21802399"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84286"
                           xFract="0.49484406"
                           y3="3.93935"
                           yFract="0.50726905"
                           z3="5.41316"
                           zFract="0.20833789"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52402"
                           xFract="0.45378712"
                           y3="0.09483"
                           yFract="0.01221123"
                           z3="5.45986"
                           zFract="0.21013524"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.51406"
                           xFract="0.96758351"
                           y3="3.86931"
                           yFract="0.49825002"
                           z3="5.43164"
                           zFract="0.20904913"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07361"
                           xFract="0.00947874"
                           y3="0.11858"
                           yFract="0.01526952"
                           z3="5.50562"
                           zFract="0.21189642"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00325"
                           xFract="0.25795797"
                           y3="2.17509"
                           yFract="0.28008576"
                           z3="8.31899"
                           zFract="0.32017543"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95252"
                           xFract="0.25142548"
                           y3="5.92647"
                           yFract="0.76314997"
                           z3="8.31658"
                           zFract="0.32008267"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6552"
                           xFract="0.7282186"
                           y3="2.19533"
                           yFract="0.28269206"
                           z3="8.64435"
                           zFract="0.33269765"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74112"
                           xFract="0.7392825"
                           y3="6.29583"
                           yFract="0.81071235"
                           z3="9.39544"
                           zFract="0.36160507"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95841"
                           xFract="0.5097234"
                           y3="4.20781"
                           yFract="0.54183857"
                           z3="8.29042"
                           zFract="0.31907584"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65363"
                           xFract="0.47047696"
                           y3="0.04204"
                           yFract="0.00541348"
                           z3="8.43658"
                           zFract="0.32470115"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74871"
                           xFract="0.99779933"
                           y3="4.05007"
                           yFract="0.52152644"
                           z3="8.12562"
                           zFract="0.31273314"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.03977"
                           xFract="0.00512117"
                           y3="7.73443"
                           yFract="0.99596049"
                           z3="8.52652"
                           zFract="0.32816269"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15237"
                           xFract="0.27716011"
                           y3="2.17307"
                           yFract="0.27982565"
                           z3="11.23676"
                           zFract="0.4324725"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9037"
                           xFract="0.24513894"
                           y3="6.18629"
                           yFract="0.79660692"
                           z3="11.07567"
                           zFract="0.42627258"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87676"
                           xFract="0.49920935"
                           y3="4.13246"
                           yFract="0.53213577"
                           z3="11.08795"
                           zFract="0.42674521"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65823"
                           xFract="0.98614824"
                           y3="4.11693"
                           yFract="0.53013598"
                           z3="11.00849"
                           zFract="0.42368701"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99068"
                           xFract="0.25633933"
                           y3="4.13322"
                           yFract="0.53223364"
                           z3="11.45782"
                           zFract="0.4409805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.335">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99478"
                           xFract="0.25686729"
                           y3="4.02734"
                           yFract="0.5185995"
                           z3="6.85786"
                           zFract="0.26394048"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88418"
                           xFract="0.24262536"
                           y3="0.2303"
                           yFract="0.02965567"
                           z3="6.99269"
                           zFract="0.26912973"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77136"
                           xFract="0.74317649"
                           y3="3.81483"
                           yFract="0.49123464"
                           z3="6.95755"
                           zFract="0.26777728"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81349"
                           xFract="0.74860156"
                           y3="0.05822"
                           yFract="0.00749697"
                           z3="7.0399"
                           zFract="0.27094671"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85766"
                           xFract="0.49674985"
                           y3="2.38581"
                           yFract="0.30722012"
                           z3="9.69202"
                           zFract="0.37301964"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66398"
                           xFract="0.47180973"
                           y3="5.98963"
                           yFract="0.77128306"
                           z3="9.75604"
                           zFract="0.37548359"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2131"
                           xFract="0.02744083"
                           y3="2.08884"
                           yFract="0.26897937"
                           z3="9.85665"
                           zFract="0.3793558"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07081"
                           xFract="0.00911818"
                           y3="5.8019"
                           yFract="0.74710912"
                           z3="9.6676"
                           zFract="0.37207978"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83997"
                           xFract="0.23693245"
                           y3="2.1740"
                           yFract="0.2799454"
                           z3="5.59009"
                           zFract="0.21514744"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78315"
                           xFract="0.22961575"
                           y3="5.82552"
                           yFract="0.75015066"
                           z3="5.51175"
                           zFract="0.21213235"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75188"
                           xFract="0.74066806"
                           y3="1.97094"
                           yFract="0.25379742"
                           z3="5.52301"
                           zFract="0.21256572"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84537"
                           xFract="0.75270674"
                           y3="5.91138"
                           yFract="0.76120683"
                           z3="5.6632"
                           zFract="0.21796125"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84353"
                           xFract="0.49493034"
                           y3="3.93873"
                           yFract="0.50718921"
                           z3="5.41199"
                           zFract="0.20829286"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52295"
                           xFract="0.45364933"
                           y3="0.09498"
                           yFract="0.01223055"
                           z3="5.46338"
                           zFract="0.21027072"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.51109"
                           xFract="0.96720106"
                           y3="3.87213"
                           yFract="0.49861315"
                           z3="5.42723"
                           zFract="0.2088794"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08052"
                           xFract="0.01036854"
                           y3="0.11959"
                           yFract="0.01539957"
                           z3="5.51316"
                           zFract="0.21218662"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00417"
                           xFract="0.25807644"
                           y3="2.17549"
                           yFract="0.28013727"
                           z3="8.30706"
                           zFract="0.31971627"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94761"
                           xFract="0.25079322"
                           y3="5.92225"
                           yFract="0.76260656"
                           z3="8.31246"
                           zFract="0.3199241"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.66382"
                           xFract="0.72932859"
                           y3="2.19459"
                           yFract="0.28259677"
                           z3="8.64033"
                           zFract="0.33254293"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74103"
                           xFract="0.73927091"
                           y3="6.29176"
                           yFract="0.81018826"
                           z3="9.39591"
                           zFract="0.36162316"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95783"
                           xFract="0.50964872"
                           y3="4.22021"
                           yFract="0.54343532"
                           z3="8.29152"
                           zFract="0.31911818"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64969"
                           xFract="0.46996961"
                           y3="0.04981"
                           yFract="0.00641402"
                           z3="8.44299"
                           zFract="0.32494785"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74843"
                           xFract="0.99776327"
                           y3="4.04985"
                           yFract="0.52149811"
                           z3="8.12637"
                           zFract="0.312762"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04353"
                           xFract="0.00560535"
                           y3="7.73545"
                           yFract="0.99609184"
                           z3="8.52753"
                           zFract="0.32820157"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15474"
                           xFract="0.2774653"
                           y3="2.18247"
                           yFract="0.28103608"
                           z3="11.24671"
                           zFract="0.43285545"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89571"
                           xFract="0.24411007"
                           y3="6.1940"
                           yFract="0.79759973"
                           z3="11.0692"
                           zFract="0.42602357"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87343"
                           xFract="0.49878055"
                           y3="4.13212"
                           yFract="0.53209199"
                           z3="11.08222"
                           zFract="0.42652467"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65682"
                           xFract="0.98596667"
                           y3="4.11642"
                           yFract="0.53007031"
                           z3="11.00579"
                           zFract="0.42358309"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99237"
                           xFract="0.25655695"
                           y3="4.13032"
                           yFract="0.53186021"
                           z3="11.4565"
                           zFract="0.4409297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.336">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99628"
                           xFract="0.25706044"
                           y3="4.0257"
                           yFract="0.51838832"
                           z3="6.85468"
                           zFract="0.26381809"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88676"
                           xFract="0.24295758"
                           y3="0.23009"
                           yFract="0.02962863"
                           z3="6.99389"
                           zFract="0.26917591"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76957"
                           xFract="0.74294599"
                           y3="3.81502"
                           yFract="0.49125911"
                           z3="6.95825"
                           zFract="0.26780422"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81189"
                           xFract="0.74839553"
                           y3="0.05248"
                           yFract="0.00675784"
                           z3="7.03779"
                           zFract="0.2708655"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86003"
                           xFract="0.49705504"
                           y3="2.38366"
                           yFract="0.30694326"
                           z3="9.69366"
                           zFract="0.37308276"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66385"
                           xFract="0.47179299"
                           y3="5.99258"
                           yFract="0.77166293"
                           z3="9.75483"
                           zFract="0.37543702"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.21124"
                           xFract="0.02720132"
                           y3="2.08957"
                           yFract="0.26907337"
                           z3="9.85824"
                           zFract="0.37941699"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07142"
                           xFract="0.00919673"
                           y3="5.80365"
                           yFract="0.74733447"
                           z3="9.66625"
                           zFract="0.37202782"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83478"
                           xFract="0.23626413"
                           y3="2.1750"
                           yFract="0.28007417"
                           z3="5.58595"
                           zFract="0.21498811"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.78635"
                           xFract="0.23002781"
                           y3="5.82505"
                           yFract="0.75009014"
                           z3="5.51785"
                           zFract="0.21236712"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75098"
                           xFract="0.74055216"
                           y3="1.97098"
                           yFract="0.25380257"
                           z3="5.51982"
                           zFract="0.21244294"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8475"
                           xFract="0.75298102"
                           y3="5.91635"
                           yFract="0.76184682"
                           z3="5.6618"
                           zFract="0.21790737"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84438"
                           xFract="0.49503979"
                           y3="3.93807"
                           yFract="0.50710423"
                           z3="5.41133"
                           zFract="0.20826746"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52256"
                           xFract="0.45359911"
                           y3="0.09491"
                           yFract="0.01222154"
                           z3="5.46698"
                           zFract="0.21040927"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50845"
                           xFract="0.96686111"
                           y3="3.87502"
                           yFract="0.49898529"
                           z3="5.42295"
                           zFract="0.20871468"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0872"
                           xFract="0.01122872"
                           y3="0.12055"
                           yFract="0.01552319"
                           z3="5.52093"
                           zFract="0.21248566"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00512"
                           xFract="0.25819877"
                           y3="2.17601"
                           yFract="0.28020423"
                           z3="8.29555"
                           zFract="0.31927328"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94248"
                           xFract="0.25013263"
                           y3="5.91764"
                           yFract="0.76201293"
                           z3="8.30817"
                           zFract="0.31975899"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.67322"
                           xFract="0.73053903"
                           y3="2.19348"
                           yFract="0.28245384"
                           z3="8.63607"
                           zFract="0.33237898"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74112"
                           xFract="0.7392825"
                           y3="6.28777"
                           yFract="0.80967447"
                           z3="9.39625"
                           zFract="0.36163625"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95719"
                           xFract="0.5095663"
                           y3="4.23219"
                           yFract="0.54497798"
                           z3="8.29231"
                           zFract="0.31914858"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64625"
                           xFract="0.46952664"
                           y3="0.05836"
                           yFract="0.007515"
                           z3="8.44948"
                           zFract="0.32519763"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74784"
                           xFract="0.9976873"
                           y3="4.04957"
                           yFract="0.52146205"
                           z3="8.12739"
                           zFract="0.31280126"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.04728"
                           xFract="0.00608823"
                           y3="7.73735"
                           yFract="0.9963365"
                           z3="8.52829"
                           zFract="0.32823082"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15697"
                           xFract="0.27775245"
                           y3="2.19191"
                           yFract="0.28225167"
                           z3="11.25614"
                           zFract="0.43321838"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8875"
                           xFract="0.24305287"
                           y3="6.20133"
                           yFract="0.79854361"
                           z3="11.06276"
                           zFract="0.42577571"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87028"
                           xFract="0.49837493"
                           y3="4.13175"
                           yFract="0.53204435"
                           z3="11.07639"
                           zFract="0.42630029"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65593"
                           xFract="0.98585207"
                           y3="4.11546"
                           yFract="0.52994669"
                           z3="11.00328"
                           zFract="0.42348649"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99393"
                           xFract="0.25675784"
                           y3="4.12746"
                           yFract="0.53149193"
                           z3="11.45516"
                           zFract="0.44087813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99767"
                           xFract="0.25723943"
                           y3="4.02409"
                           yFract="0.518181"
                           z3="6.85147"
                           zFract="0.26369455"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.88931"
                           xFract="0.24328595"
                           y3="0.22979"
                           yFract="0.02959"
                           z3="6.99503"
                           zFract="0.26921979"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76786"
                           xFract="0.7427258"
                           y3="3.81526"
                           yFract="0.49129002"
                           z3="6.95879"
                           zFract="0.26782501"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81028"
                           xFract="0.74818821"
                           y3="0.04673"
                           yFract="0.00601741"
                           z3="7.03569"
                           zFract="0.27078468"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86228"
                           xFract="0.49734477"
                           y3="2.38147"
                           yFract="0.30666126"
                           z3="9.69538"
                           zFract="0.37314895"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66368"
                           xFract="0.4717711"
                           y3="5.99556"
                           yFract="0.77204667"
                           z3="9.75364"
                           zFract="0.37539122"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.2094"
                           xFract="0.02696438"
                           y3="2.09034"
                           yFract="0.26917253"
                           z3="9.85981"
                           zFract="0.37947742"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07209"
                           xFract="0.00928301"
                           y3="5.80538"
                           yFract="0.74755724"
                           z3="9.66492"
                           zFract="0.37197663"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82975"
                           xFract="0.23561642"
                           y3="2.17583"
                           yFract="0.28018105"
                           z3="5.58168"
                           zFract="0.21482377"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7899"
                           xFract="0.23048495"
                           y3="5.82436"
                           yFract="0.75000129"
                           z3="5.52396"
                           zFract="0.21260228"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74978"
                           xFract="0.74039764"
                           y3="1.97085"
                           yFract="0.25378583"
                           z3="5.5172"
                           zFract="0.21234211"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84919"
                           xFract="0.75319864"
                           y3="5.92122"
                           yFract="0.76247392"
                           z3="5.66063"
                           zFract="0.21786234"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84544"
                           xFract="0.49517629"
                           y3="3.93738"
                           yFract="0.50701538"
                           z3="5.41117"
                           zFract="0.2082613"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52286"
                           xFract="0.45363774"
                           y3="0.09463"
                           yFract="0.01218548"
                           z3="5.47064"
                           zFract="0.21055014"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50612"
                           xFract="0.96656108"
                           y3="3.87798"
                           yFract="0.49936645"
                           z3="5.41882"
                           zFract="0.20855573"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09362"
                           xFract="0.01205542"
                           y3="0.12145"
                           yFract="0.01563908"
                           z3="5.52891"
                           zFract="0.21279279"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00611"
                           xFract="0.25832625"
                           y3="2.17667"
                           yFract="0.28028922"
                           z3="8.28453"
                           zFract="0.31884915"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93716"
                           xFract="0.24944758"
                           y3="5.91266"
                           yFract="0.76137166"
                           z3="8.30373"
                           zFract="0.31958811"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.68332"
                           xFract="0.7318396"
                           y3="2.1920"
                           yFract="0.28226326"
                           z3="8.63162"
                           zFract="0.33220771"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74137"
                           xFract="0.73931469"
                           y3="6.28387"
                           yFract="0.80917227"
                           z3="9.39644"
                           zFract="0.36164356"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95651"
                           xFract="0.50947874"
                           y3="4.2437"
                           yFract="0.54646012"
                           z3="8.2928"
                           zFract="0.31916744"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64333"
                           xFract="0.46915063"
                           y3="0.06769"
                           yFract="0.00871642"
                           z3="8.45605"
                           zFract="0.32545049"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74695"
                           xFract="0.99757269"
                           y3="4.04921"
                           yFract="0.52141569"
                           z3="8.12866"
                           zFract="0.31285014"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05099"
                           xFract="0.00656597"
                           y3="7.74015"
                           yFract="0.99669706"
                           z3="8.52884"
                           zFract="0.32825198"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15908"
                           xFract="0.27802416"
                           y3="2.20135"
                           yFract="0.28346725"
                           z3="11.26502"
                           zFract="0.43356015"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87909"
                           xFract="0.24196992"
                           y3="6.20828"
                           yFract="0.79943856"
                           z3="11.05635"
                           zFract="0.42552901"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86734"
                           xFract="0.49799634"
                           y3="4.13135"
                           yFract="0.53199284"
                           z3="11.07045"
                           zFract="0.42607168"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65557"
                           xFract="0.98580571"
                           y3="4.11406"
                           yFract="0.52976641"
                           z3="11.00095"
                           zFract="0.42339681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99537"
                           xFract="0.25694326"
                           y3="4.12463"
                           yFract="0.53112751"
                           z3="11.4538"
                           zFract="0.44082578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99897"
                           xFract="0.25740684"
                           y3="4.02251"
                           yFract="0.51797754"
                           z3="6.84822"
                           zFract="0.26356947"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89185"
                           xFract="0.24361302"
                           y3="0.22941"
                           yFract="0.02954106"
                           z3="6.99613"
                           zFract="0.26926212"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76624"
                           xFract="0.74251719"
                           y3="3.81554"
                           yFract="0.49132607"
                           z3="6.9592"
                           zFract="0.26784079"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80866"
                           xFract="0.7479796"
                           y3="0.04096"
                           yFract="0.00527441"
                           z3="7.03357"
                           zFract="0.27070309"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8644"
                           xFract="0.49761776"
                           y3="2.37925"
                           yFract="0.30637539"
                           z3="9.69715"
                           zFract="0.37321708"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66347"
                           xFract="0.47174406"
                           y3="5.99856"
                           yFract="0.77243298"
                           z3="9.75246"
                           zFract="0.37534581"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20758"
                           xFract="0.02673002"
                           y3="2.09116"
                           yFract="0.26927812"
                           z3="9.86136"
                           zFract="0.37953707"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07281"
                           xFract="0.00937572"
                           y3="5.80709"
                           yFract="0.74777743"
                           z3="9.6636"
                           zFract="0.37192583"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82489"
                           xFract="0.2349906"
                           y3="2.17648"
                           yFract="0.28026475"
                           z3="5.57724"
                           zFract="0.21465288"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.7938"
                           xFract="0.23098715"
                           y3="5.82345"
                           yFract="0.74988411"
                           z3="5.53005"
                           zFract="0.21283667"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74826"
                           xFract="0.74020191"
                           y3="1.97053"
                           yFract="0.25374462"
                           z3="5.51515"
                           zFract="0.21226321"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85043"
                           xFract="0.75335831"
                           y3="5.92598"
                           yFract="0.76308687"
                           z3="5.65967"
                           zFract="0.21782539"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8467"
                           xFract="0.49533854"
                           y3="3.93663"
                           yFract="0.5069188"
                           z3="5.41151"
                           zFract="0.20827438"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52386"
                           xFract="0.45376651"
                           y3="0.09415"
                           yFract="0.01212367"
                           z3="5.47436"
                           zFract="0.21069331"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50409"
                           xFract="0.96629967"
                           y3="3.88101"
                           yFract="0.49975663"
                           z3="5.41483"
                           zFract="0.20840216"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09979"
                           xFract="0.01284993"
                           y3="0.12229"
                           yFract="0.01574725"
                           z3="5.5371"
                           zFract="0.213108"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00717"
                           xFract="0.25846275"
                           y3="2.17748"
                           yFract="0.28039352"
                           z3="8.27405"
                           zFract="0.31844581"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93169"
                           xFract="0.24874321"
                           y3="5.90736"
                           yFract="0.76068918"
                           z3="8.29915"
                           zFract="0.31941184"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69403"
                           xFract="0.73321873"
                           y3="2.19017"
                           yFract="0.28202761"
                           z3="8.62701"
                           zFract="0.33203028"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74176"
                           xFract="0.73936491"
                           y3="6.2801"
                           yFract="0.80868681"
                           z3="9.39648"
                           zFract="0.3616451"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95583"
                           xFract="0.50939118"
                           y3="4.2547"
                           yFract="0.54787659"
                           z3="8.29296"
                           zFract="0.3191736"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64095"
                           xFract="0.46884416"
                           y3="0.0778"
                           yFract="0.01001829"
                           z3="8.46276"
                           zFract="0.32570874"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74573"
                           xFract="0.99741559"
                           y3="4.04875"
                           yFract="0.52135646"
                           z3="8.13016"
                           zFract="0.31290787"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05465"
                           xFract="0.00703727"
                           y3="7.74385"
                           yFract="0.9971735"
                           z3="8.52916"
                           zFract="0.3282643"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16107"
                           xFract="0.27828041"
                           y3="2.21074"
                           yFract="0.2846764"
                           z3="11.27336"
                           zFract="0.43388114"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87051"
                           xFract="0.24086508"
                           y3="6.21486"
                           yFract="0.80028587"
                           z3="11.04996"
                           zFract="0.42528307"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86463"
                           xFract="0.49764738"
                           y3="4.13092"
                           yFract="0.53193747"
                           z3="11.06441"
                           zFract="0.42583922"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65572"
                           xFract="0.98582503"
                           y3="4.11221"
                           yFract="0.52952819"
                           z3="10.99883"
                           zFract="0.42331522"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99669"
                           xFract="0.25711324"
                           y3="4.12186"
                           yFract="0.53077082"
                           z3="11.45241"
                           zFract="0.44077229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.339">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00017"
                           xFract="0.25756136"
                           y3="4.02096"
                           yFract="0.51777795"
                           z3="6.84492"
                           zFract="0.26344246"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89437"
                           xFract="0.24393752"
                           y3="0.22894"
                           yFract="0.02948054"
                           z3="6.99718"
                           zFract="0.26930253"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7647"
                           xFract="0.74231889"
                           y3="3.81587"
                           yFract="0.49136856"
                           z3="6.95946"
                           zFract="0.26785079"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80702"
                           xFract="0.74776842"
                           y3="0.03518"
                           yFract="0.00453012"
                           z3="7.03144"
                           zFract="0.27062111"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86642"
                           xFract="0.49787787"
                           y3="2.37699"
                           yFract="0.30608437"
                           z3="9.69897"
                           zFract="0.37328712"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66322"
                           xFract="0.47171186"
                           y3="6.0016"
                           yFract="0.77282444"
                           z3="9.7513"
                           zFract="0.37530116"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20576"
                           xFract="0.02649566"
                           y3="2.09204"
                           yFract="0.26939143"
                           z3="9.8629"
                           zFract="0.37959635"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07359"
                           xFract="0.00947616"
                           y3="5.80879"
                           yFract="0.74799634"
                           z3="9.66229"
                           zFract="0.37187541"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82022"
                           xFract="0.23438925"
                           y3="2.17695"
                           yFract="0.28032527"
                           z3="5.57263"
                           zFract="0.21447546"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.79803"
                           xFract="0.23153184"
                           y3="5.82232"
                           yFract="0.7497386"
                           z3="5.53612"
                           zFract="0.21307029"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74644"
                           xFract="0.73996755"
                           y3="1.97001"
                           yFract="0.25367766"
                           z3="5.51369"
                           zFract="0.21220702"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85121"
                           xFract="0.75345876"
                           y3="5.93061"
                           yFract="0.76368307"
                           z3="5.65891"
                           zFract="0.21779614"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8482"
                           xFract="0.49553169"
                           y3="3.93584"
                           yFract="0.50681707"
                           z3="5.41234"
                           zFract="0.20830633"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.5256"
                           xFract="0.45399057"
                           y3="0.09347"
                           yFract="0.01203611"
                           z3="5.47814"
                           zFract="0.21083879"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50234"
                           xFract="0.96607433"
                           y3="3.88412"
                           yFract="0.5001571"
                           z3="5.41097"
                           zFract="0.2082536"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10568"
                           xFract="0.01360839"
                           y3="0.12306"
                           yFract="0.0158464"
                           z3="5.54551"
                           zFract="0.21343168"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00833"
                           xFract="0.25861212"
                           y3="2.17844"
                           yFract="0.28051714"
                           z3="8.26414"
                           zFract="0.3180644"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92611"
                           xFract="0.24802467"
                           y3="5.90176"
                           yFract="0.75996807"
                           z3="8.29444"
                           zFract="0.31923056"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70528"
                           xFract="0.73466739"
                           y3="2.18799"
                           yFract="0.28174689"
                           z3="8.62229"
                           zFract="0.33184862"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74227"
                           xFract="0.73943058"
                           y3="6.27645"
                           yFract="0.8082168"
                           z3="9.39636"
                           zFract="0.36164048"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95519"
                           xFract="0.50930876"
                           y3="4.26512"
                           yFract="0.54921837"
                           z3="8.29282"
                           zFract="0.31916821"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63911"
                           xFract="0.46860723"
                           y3="0.08867"
                           yFract="0.01141801"
                           z3="8.46969"
                           zFract="0.32597546"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74418"
                           xFract="0.997216"
                           y3="4.0482"
                           yFract="0.52128564"
                           z3="8.13187"
                           zFract="0.31297368"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05823"
                           xFract="0.00749826"
                           y3="7.74844"
                           yFract="0.99776456"
                           z3="8.52926"
                           zFract="0.32826815"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16295"
                           xFract="0.2785225"
                           y3="2.22002"
                           yFract="0.28587138"
                           z3="11.28113"
                           zFract="0.43418018"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86181"
                           xFract="0.23974478"
                           y3="6.22108"
                           yFract="0.80108682"
                           z3="11.04359"
                           zFract="0.42503791"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86217"
                           xFract="0.4973306"
                           y3="4.13046"
                           yFract="0.53187824"
                           z3="11.05826"
                           zFract="0.42560252"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65639"
                           xFract="0.9859113"
                           y3="4.1099"
                           yFract="0.52923073"
                           z3="10.99692"
                           zFract="0.42324171"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99787"
                           xFract="0.25726519"
                           y3="4.11913"
                           yFract="0.53041927"
                           z3="11.45099"
                           zFract="0.44071763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00128"
                           xFract="0.25770429"
                           y3="4.01945"
                           yFract="0.51758351"
                           z3="6.84158"
                           zFract="0.26331391"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89687"
                           xFract="0.24425945"
                           y3="0.22838"
                           yFract="0.02940843"
                           z3="6.9982"
                           zFract="0.26934179"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76325"
                           xFract="0.74213217"
                           y3="3.81623"
                           yFract="0.49141492"
                           z3="6.95959"
                           zFract="0.2678558"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80537"
                           xFract="0.74755595"
                           y3="0.02937"
                           yFract="0.00378197"
                           z3="7.02931"
                           zFract="0.27053913"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86833"
                           xFract="0.49812382"
                           y3="2.3747"
                           yFract="0.30578949"
                           z3="9.70085"
                           zFract="0.37335948"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66292"
                           xFract="0.47167323"
                           y3="6.00468"
                           yFract="0.77322105"
                           z3="9.75014"
                           zFract="0.37525652"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20395"
                           xFract="0.02626259"
                           y3="2.09298"
                           yFract="0.26951248"
                           z3="9.86442"
                           zFract="0.37965485"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07443"
                           xFract="0.00958433"
                           y3="5.81047"
                           yFract="0.74821268"
                           z3="9.66097"
                           zFract="0.37182461"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.81574"
                           xFract="0.23381236"
                           y3="2.17723"
                           yFract="0.28036133"
                           z3="5.56782"
                           zFract="0.21429033"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80258"
                           xFract="0.23211775"
                           y3="5.82097"
                           yFract="0.74956476"
                           z3="5.54211"
                           zFract="0.21330082"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74433"
                           xFract="0.73969585"
                           y3="1.9693"
                           yFract="0.25358624"
                           z3="5.51279"
                           zFract="0.21217238"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85154"
                           xFract="0.75350125"
                           y3="5.9351"
                           yFract="0.76426125"
                           z3="5.65835"
                           zFract="0.21777459"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84995"
                           xFract="0.49575704"
                           y3="3.9350"
                           yFract="0.5067089"
                           z3="5.41367"
                           zFract="0.20835752"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.52809"
                           xFract="0.45431121"
                           y3="0.09259"
                           yFract="0.01192279"
                           z3="5.48199"
                           zFract="0.21098697"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50088"
                           xFract="0.96588632"
                           y3="3.88729"
                           yFract="0.5005653"
                           z3="5.40724"
                           zFract="0.20811004"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11128"
                           xFract="0.0143295"
                           y3="0.12374"
                           yFract="0.01593397"
                           z3="5.55408"
                           zFract="0.21376152"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0096"
                           xFract="0.25877566"
                           y3="2.17957"
                           yFract="0.28066265"
                           z3="8.25487"
                           zFract="0.31770762"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92047"
                           xFract="0.24729841"
                           y3="5.89589"
                           yFract="0.75921219"
                           z3="8.28961"
                           zFract="0.31904467"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71697"
                           xFract="0.73617271"
                           y3="2.18548"
                           yFract="0.28142368"
                           z3="8.61748"
                           zFract="0.3316635"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74288"
                           xFract="0.73950913"
                           y3="6.27296"
                           yFract="0.80776739"
                           z3="9.39608"
                           zFract="0.36162971"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95458"
                           xFract="0.50923021"
                           y3="4.27493"
                           yFract="0.5504816"
                           z3="8.29235"
                           zFract="0.31915012"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63782"
                           xFract="0.46844111"
                           y3="0.10031"
                           yFract="0.01291689"
                           z3="8.47685"
                           zFract="0.32625103"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74226"
                           xFract="0.99696876"
                           y3="4.04754"
                           yFract="0.52120065"
                           z3="8.13376"
                           zFract="0.31304642"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06176"
                           xFract="0.00795282"
                           y3="7.75391"
                           yFract="0.99846893"
                           z3="8.52918"
                           zFract="0.32826507"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16474"
                           xFract="0.27875299"
                           y3="2.22914"
                           yFract="0.28704576"
                           z3="11.28833"
                           zFract="0.43445729"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85301"
                           xFract="0.2386116"
                           y3="6.22693"
                           yFract="0.80184012"
                           z3="11.03725"
                           zFract="0.4247939"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8600"
                           xFract="0.49705117"
                           y3="4.13001"
                           yFract="0.53182029"
                           z3="11.05199"
                           zFract="0.4253612"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65757"
                           xFract="0.98606325"
                           y3="4.10714"
                           yFract="0.52887533"
                           z3="10.99523"
                           zFract="0.42317666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99891"
                           xFract="0.25739911"
                           y3="4.11648"
                           yFract="0.53007803"
                           z3="11.44954"
                           zFract="0.44066183"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.341">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00229"
                           xFract="0.25783435"
                           y3="4.01796"
                           yFract="0.51739164"
                           z3="6.83818"
                           zFract="0.26318305"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89936"
                           xFract="0.24458008"
                           y3="0.22774"
                           yFract="0.02932602"
                           z3="6.99917"
                           zFract="0.26937912"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76188"
                           xFract="0.74195575"
                           y3="3.81664"
                           yFract="0.49146772"
                           z3="6.95958"
                           zFract="0.26785541"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80369"
                           xFract="0.74733962"
                           y3="0.02353"
                           yFract="0.00302995"
                           z3="7.02716"
                           zFract="0.27045638"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87015"
                           xFract="0.49835819"
                           y3="2.37236"
                           yFract="0.30548817"
                           z3="9.70277"
                           zFract="0.37343337"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66257"
                           xFract="0.47162816"
                           y3="6.0078"
                           yFract="0.77362281"
                           z3="9.74899"
                           zFract="0.37521226"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20215"
                           xFract="0.0260308"
                           y3="2.09397"
                           yFract="0.26963996"
                           z3="9.86591"
                           zFract="0.37971219"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07533"
                           xFract="0.00970022"
                           y3="5.81214"
                           yFract="0.74842772"
                           z3="9.65966"
                           zFract="0.37177419"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.81147"
                           xFract="0.23326251"
                           y3="2.17732"
                           yFract="0.28037292"
                           z3="5.56279"
                           zFract="0.21409674"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80744"
                           xFract="0.23274357"
                           y3="5.81943"
                           yFract="0.74936645"
                           z3="5.54796"
                           zFract="0.21352598"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74194"
                           xFract="0.73938809"
                           y3="1.96838"
                           yFract="0.25346777"
                           z3="5.51246"
                           zFract="0.21215968"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85142"
                           xFract="0.7534858"
                           y3="5.93942"
                           yFract="0.76481753"
                           z3="5.65796"
                           zFract="0.21775958"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85196"
                           xFract="0.49601586"
                           y3="3.93412"
                           yFract="0.50659559"
                           z3="5.41547"
                           zFract="0.20842679"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.53136"
                           xFract="0.45473229"
                           y3="0.09151"
                           yFract="0.01178372"
                           z3="5.48588"
                           zFract="0.21113668"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49969"
                           xFract="0.96573309"
                           y3="3.89054"
                           yFract="0.5009838"
                           z3="5.40364"
                           zFract="0.20797149"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11658"
                           xFract="0.01501198"
                           y3="0.12432"
                           yFract="0.01600865"
                           z3="5.56277"
                           zFract="0.21409597"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01102"
                           xFract="0.25895851"
                           y3="2.18085"
                           yFract="0.28082747"
                           z3="8.24624"
                           zFract="0.31737547"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9148"
                           xFract="0.24656829"
                           y3="5.8898"
                           yFract="0.75842798"
                           z3="8.2847"
                           zFract="0.3188557"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72904"
                           xFract="0.73772696"
                           y3="2.18267"
                           yFract="0.28106184"
                           z3="8.61261"
                           zFract="0.33147606"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74357"
                           xFract="0.73959798"
                           y3="6.26962"
                           yFract="0.8073373"
                           z3="9.39563"
                           zFract="0.36161239"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95405"
                           xFract="0.50916197"
                           y3="4.2841"
                           yFract="0.55166242"
                           z3="8.29156"
                           zFract="0.31911972"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63711"
                           xFract="0.46834969"
                           y3="0.11268"
                           yFract="0.01450977"
                           z3="8.4843"
                           zFract="0.32653776"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73999"
                           xFract="0.99667645"
                           y3="4.04677"
                           yFract="0.5211015"
                           z3="8.13581"
                           zFract="0.31312532"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06521"
                           xFract="0.00839707"
                           y3="7.76024"
                           yFract="0.99928404"
                           z3="8.52891"
                           zFract="0.32825468"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16647"
                           xFract="0.27897577"
                           y3="2.23805"
                           yFract="0.2881931"
                           z3="11.29493"
                           zFract="0.43471131"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84415"
                           xFract="0.2374707"
                           y3="6.23242"
                           yFract="0.80254707"
                           z3="11.03094"
                           zFract="0.42455105"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85813"
                           xFract="0.49681037"
                           y3="4.12957"
                           yFract="0.53176363"
                           z3="11.04562"
                           zFract="0.42511604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.65927"
                           xFract="0.98628216"
                           y3="4.10392"
                           yFract="0.52846069"
                           z3="10.99377"
                           zFract="0.42312047"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9998"
                           xFract="0.25751371"
                           y3="4.1139"
                           yFract="0.52974581"
                           z3="11.44806"
                           zFract="0.44060487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1O1O3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s16;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.342">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.0032"
                           xFract="0.25795153"
                           y3="4.01649"
                           yFract="0.51720235"
                           z3="6.83474"
                           zFract="0.26305066"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90182"
                           xFract="0.24489686"
                           y3="0.2270"
                           yFract="0.02923073"
                           z3="7.0001"
                           zFract="0.26941492"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7606"
                           xFract="0.74179093"
                           y3="3.81709"
                           yFract="0.49152566"
                           z3="6.95943"
                           zFract="0.26784964"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80201"
                           xFract="0.74712328"
                           y3="0.01764"
                           yFract="0.0022715"
                           z3="7.02499"
                           zFract="0.27037286"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87187"
                           xFract="0.49857967"
                           y3="2.36998"
                           yFract="0.30518169"
                           z3="9.70473"
                           zFract="0.37350881"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66216"
                           xFract="0.47157537"
                           y3="6.01099"
                           yFract="0.77403358"
                           z3="9.74784"
                           zFract="0.375168"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.20034"
                           xFract="0.02579773"
                           y3="2.09503"
                           yFract="0.26977646"
                           z3="9.86739"
                           zFract="0.37976915"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07628"
                           xFract="0.00982256"
                           y3="5.81381"
                           yFract="0.74864277"
                           z3="9.65834"
                           zFract="0.37172338"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80743"
                           xFract="0.23274228"
                           y3="2.17722"
                           yFract="0.28036004"
                           z3="5.55751"
                           zFract="0.21389353"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81261"
                           xFract="0.23340931"
                           y3="5.81769"
                           yFract="0.74914239"
                           z3="5.55364"
                           zFract="0.21374458"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73927"
                           xFract="0.73904427"
                           y3="1.96726"
                           yFract="0.25332355"
                           z3="5.51269"
                           zFract="0.21216853"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85085"
                           xFract="0.7534124"
                           y3="5.94355"
                           yFract="0.76534935"
                           z3="5.65771"
                           zFract="0.21774996"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85424"
                           xFract="0.49630946"
                           y3="3.93318"
                           yFract="0.50647454"
                           z3="5.41775"
                           zFract="0.20851454"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.53542"
                           xFract="0.45525509"
                           y3="0.09022"
                           yFract="0.01161761"
                           z3="5.48982"
                           zFract="0.21128832"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49876"
                           xFract="0.96561333"
                           y3="3.89385"
                           yFract="0.50141003"
                           z3="5.40016"
                           zFract="0.20783755"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.12154"
                           xFract="0.01565067"
                           y3="0.12481"
                           yFract="0.01607175"
                           z3="5.57154"
                           zFract="0.21443351"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0126"
                           xFract="0.25916197"
                           y3="2.18232"
                           yFract="0.28101677"
                           z3="8.23831"
                           zFract="0.31707027"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90917"
                           xFract="0.24584331"
                           y3="5.88351"
                           yFract="0.75761802"
                           z3="8.27972"
                           zFract="0.31866403"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74141"
                           xFract="0.73931984"
                           y3="2.17956"
                           yFract="0.28066136"
                           z3="8.60772"
                           zFract="0.33128786"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74431"
                           xFract="0.73969327"
                           y3="6.26646"
                           yFract="0.80693039"
                           z3="9.39502"
                           zFract="0.36158891"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9536"
                           xFract="0.50910402"
                           y3="4.2926"
                           yFract="0.55275696"
                           z3="8.29046"
                           zFract="0.31907738"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63696"
                           xFract="0.46833037"
                           y3="0.12577"
                           yFract="0.01619537"
                           z3="8.49208"
                           zFract="0.32683719"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73734"
                           xFract="0.99633521"
                           y3="4.04587"
                           yFract="0.5209856"
                           z3="8.13801"
                           zFract="0.31320999"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0686"
                           xFract="0.0088336"
                           y3="0.00162"
                           yFract="0.00020861"
                           z3="8.52848"
                           zFract="0.32823813"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16815"
                           xFract="0.2791921"
                           y3="2.24667"
                           yFract="0.2893031"
                           z3="11.30093"
                           zFract="0.43494223"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83526"
                           xFract="0.23632594"
                           y3="6.23755"
                           yFract="0.80320765"
                           z3="11.02466"
                           zFract="0.42430935"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85656"
                           xFract="0.49660821"
                           y3="4.12917"
                           yFract="0.53171212"
                           z3="11.03916"
                           zFract="0.42486741"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66148"
                           xFract="0.98656674"
                           y3="4.10025"
                           yFract="0.5279881"
                           z3="10.99255"
                           zFract="0.42307352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00054"
                           xFract="0.257609"
                           y3="4.1114"
                           yFract="0.52942388"
                           z3="11.44655"
                           zFract="0.44054675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1OO3O3O3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s46s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.0040"
                           xFract="0.25805455"
                           y3="4.01503"
                           yFract="0.51701434"
                           z3="6.83123"
                           zFract="0.26291557"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90428"
                           xFract="0.24521363"
                           y3="0.22617"
                           yFract="0.02912385"
                           z3="7.0010"
                           zFract="0.26944955"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7594"
                           xFract="0.74163641"
                           y3="3.81758"
                           yFract="0.49158876"
                           z3="6.95915"
                           zFract="0.26783886"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8003"
                           xFract="0.74690309"
                           y3="0.01172"
                           yFract="0.00150918"
                           z3="7.0228"
                           zFract="0.27028858"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87351"
                           xFract="0.49879085"
                           y3="2.36756"
                           yFract="0.30487007"
                           z3="9.70673"
                           zFract="0.37358578"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66169"
                           xFract="0.47151485"
                           y3="6.01422"
                           yFract="0.77444951"
                           z3="9.74669"
                           zFract="0.37512374"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19854"
                           xFract="0.02556594"
                           y3="2.09614"
                           yFract="0.26991939"
                           z3="9.86885"
                           zFract="0.37982534"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07731"
                           xFract="0.00995519"
                           y3="5.81546"
                           yFract="0.74885524"
                           z3="9.6570"
                           zFract="0.37167181"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80363"
                           xFract="0.23225296"
                           y3="2.17689"
                           yFract="0.28031755"
                           z3="5.55198"
                           zFract="0.21368069"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81809"
                           xFract="0.23411497"
                           y3="5.81578"
                           yFract="0.74889644"
                           z3="5.5591"
                           zFract="0.21395472"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73633"
                           xFract="0.73866569"
                           y3="1.96595"
                           yFract="0.25315486"
                           z3="5.51347"
                           zFract="0.21219855"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84983"
                           xFract="0.75328105"
                           y3="5.94746"
                           yFract="0.76585284"
                           z3="5.65758"
                           zFract="0.21774495"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85681"
                           xFract="0.4966404"
                           y3="3.93218"
                           yFract="0.50634577"
                           z3="5.42048"
                           zFract="0.20861961"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.5403"
                           xFract="0.45588349"
                           y3="0.08874"
                           yFract="0.01142703"
                           z3="5.4938"
                           zFract="0.2114415"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49809"
                           xFract="0.96552705"
                           y3="3.89724"
                           yFract="0.50184656"
                           z3="5.3968"
                           zFract="0.20770824"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.12613"
                           xFract="0.01624173"
                           y3="0.12519"
                           yFract="0.01612068"
                           z3="5.58038"
                           zFract="0.21477373"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01436"
                           xFract="0.2593886"
                           y3="2.18399"
                           yFract="0.28123181"
                           z3="8.23113"
                           zFract="0.31679393"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90358"
                           xFract="0.24512349"
                           y3="5.87706"
                           yFract="0.75678745"
                           z3="8.27472"
                           zFract="0.31847159"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75401"
                           xFract="0.74094234"
                           y3="2.17618"
                           yFract="0.28022612"
                           z3="8.60283"
                           zFract="0.33109966"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74508"
                           xFract="0.73979242"
                           y3="6.26349"
                           yFract="0.80654794"
                           z3="9.39423"
                           zFract="0.3615585"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95326"
                           xFract="0.50906024"
                           y3="4.30039"
                           yFract="0.55376008"
                           z3="8.28903"
                           zFract="0.31902235"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63736"
                           xFract="0.46838188"
                           y3="0.13955"
                           yFract="0.01796982"
                           z3="8.50019"
                           zFract="0.32714932"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.7343"
                           xFract="0.99594375"
                           y3="4.04485"
                           yFract="0.52085426"
                           z3="8.14036"
                           zFract="0.31330044"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07193"
                           xFract="0.00926241"
                           y3="0.00963"
                           yFract="0.00124005"
                           z3="8.5279"
                           zFract="0.32821581"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1698"
                           xFract="0.27940457"
                           y3="2.25494"
                           yFract="0.29036802"
                           z3="11.30631"
                           zFract="0.43514929"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82635"
                           xFract="0.2351786"
                           y3="6.24233"
                           yFract="0.80382317"
                           z3="11.01841"
                           zFract="0.4240688"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85531"
                           xFract="0.49644724"
                           y3="4.12882"
                           yFract="0.53166705"
                           z3="11.03258"
                           zFract="0.42461416"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66423"
                           xFract="0.98692086"
                           y3="4.09613"
                           yFract="0.52745757"
                           z3="10.99158"
                           zFract="0.42303619"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00112"
                           xFract="0.25768369"
                           y3="4.1090"
                           yFract="0.52911484"
                           z3="11.4450"
                           zFract="0.4404871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.344">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00471"
                           xFract="0.25814597"
                           y3="4.0136"
                           yFract="0.5168302"
                           z3="6.82767"
                           zFract="0.26277855"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90671"
                           xFract="0.24552654"
                           y3="0.22526"
                           yFract="0.02900667"
                           z3="7.00186"
                           zFract="0.26948265"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75829"
                           xFract="0.74149347"
                           y3="3.8181"
                           yFract="0.49165572"
                           z3="6.95874"
                           zFract="0.26782308"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79858"
                           xFract="0.7466816"
                           y3="0.00576"
                           yFract="0.00074171"
                           z3="7.0206"
                           zFract="0.27020391"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87507"
                           xFract="0.49899173"
                           y3="2.36509"
                           yFract="0.30455201"
                           z3="9.70876"
                           zFract="0.37366391"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66114"
                           xFract="0.47144402"
                           y3="6.01753"
                           yFract="0.77487574"
                           z3="9.74553"
                           zFract="0.37507909"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19673"
                           xFract="0.02533287"
                           y3="2.09733"
                           yFract="0.27007263"
                           z3="9.87028"
                           zFract="0.37988038"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07839"
                           xFract="0.01009426"
                           y3="5.81711"
                           yFract="0.74906771"
                           z3="9.65565"
                           zFract="0.37161985"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80012"
                           xFract="0.23180097"
                           y3="2.17638"
                           yFract="0.28025187"
                           z3="5.54617"
                           zFract="0.21345708"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8239"
                           xFract="0.23486312"
                           y3="5.8137"
                           yFract="0.7486286"
                           z3="5.56431"
                           zFract="0.21415524"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73313"
                           xFract="0.73825362"
                           y3="1.96445"
                           yFract="0.2529617"
                           z3="5.51479"
                           zFract="0.21224935"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84837"
                           xFract="0.75309305"
                           y3="5.95113"
                           yFract="0.76632543"
                           z3="5.65753"
                           zFract="0.21774303"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85966"
                           xFract="0.49700739"
                           y3="3.93113"
                           yFract="0.50621056"
                           z3="5.42367"
                           zFract="0.20874239"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.54598"
                           xFract="0.4566149"
                           y3="0.08705"
                           yFract="0.01120941"
                           z3="5.49781"
                           zFract="0.21159584"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49767"
                           xFract="0.96547297"
                           y3="3.90069"
                           yFract="0.50229081"
                           z3="5.39355"
                           zFract="0.20758315"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13034"
                           xFract="0.01678385"
                           y3="0.12547"
                           yFract="0.01615674"
                           z3="5.58928"
                           zFract="0.21511627"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01631"
                           xFract="0.2596397"
                           y3="2.18586"
                           yFract="0.28147261"
                           z3="8.22471"
                           zFract="0.31654684"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89808"
                           xFract="0.24441526"
                           y3="5.87049"
                           yFract="0.75594144"
                           z3="8.2697"
                           zFract="0.31827839"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76676"
                           xFract="0.74258415"
                           y3="2.17255"
                           yFract="0.27975869"
                           z3="8.59799"
                           zFract="0.33091338"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74584"
                           xFract="0.73989029"
                           y3="6.26072"
                           yFract="0.80619125"
                           z3="9.39327"
                           zFract="0.36152156"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95305"
                           xFract="0.5090332"
                           y3="4.30746"
                           yFract="0.55467048"
                           z3="8.28727"
                           zFract="0.31895461"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63833"
                           xFract="0.46850679"
                           y3="0.1540"
                           yFract="0.01983054"
                           z3="8.5087"
                           zFract="0.32747685"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73089"
                           xFract="0.99550465"
                           y3="4.04371"
                           yFract="0.52070746"
                           z3="8.14284"
                           zFract="0.31339589"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07521"
                           xFract="0.00968477"
                           y3="0.01845"
                           yFract="0.0023758"
                           z3="8.52717"
                           zFract="0.32818771"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17144"
                           xFract="0.27961575"
                           y3="2.26276"
                           yFract="0.291375"
                           z3="11.31109"
                           zFract="0.43533326"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81747"
                           xFract="0.23403513"
                           y3="6.24679"
                           yFract="0.80439749"
                           z3="11.01218"
                           zFract="0.42382902"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85441"
                           xFract="0.49633135"
                           y3="4.12855"
                           yFract="0.53163229"
                           z3="11.02591"
                           zFract="0.42435745"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.66749"
                           xFract="0.98734065"
                           y3="4.09157"
                           yFract="0.52687038"
                           z3="10.99087"
                           zFract="0.42300886"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00154"
                           xFract="0.25773777"
                           y3="4.10672"
                           yFract="0.52882124"
                           z3="11.44342"
                           zFract="0.44042629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O3O3O1O4O3O3O1O4O3O1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s5s7s10s11;s9s10s11;s9s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s5s10s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s10s12s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00531"
                           xFract="0.25822324"
                           y3="4.01218"
                           yFract="0.51664735"
                           z3="6.82405"
                           zFract="0.26263923"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90914"
                           xFract="0.24583945"
                           y3="0.22425"
                           yFract="0.02887661"
                           z3="7.00269"
                           zFract="0.2695146"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75727"
                           xFract="0.74136213"
                           y3="3.81866"
                           yFract="0.49172783"
                           z3="6.95819"
                           zFract="0.26780191"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79684"
                           xFract="0.74645754"
                           y3="7.76554"
                           yFract="0.99996652"
                           z3="7.01838"
                           zFract="0.27011846"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87655"
                           xFract="0.49918231"
                           y3="2.36256"
                           yFract="0.30422622"
                           z3="9.71081"
                           zFract="0.37374281"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66053"
                           xFract="0.47136547"
                           y3="6.0209"
                           yFract="0.77530969"
                           z3="9.74436"
                           zFract="0.37503406"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19491"
                           xFract="0.02509851"
                           y3="2.09857"
                           yFract="0.2702323"
                           z3="9.87168"
                           zFract="0.37993426"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.07953"
                           xFract="0.01024106"
                           y3="5.81875"
                           yFract="0.74927889"
                           z3="9.65427"
                           zFract="0.37156674"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79691"
                           xFract="0.23138762"
                           y3="2.17567"
                           yFract="0.28016045"
                           z3="5.54007"
                           zFract="0.21322231"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83002"
                           xFract="0.23565119"
                           y3="5.81148"
                           yFract="0.74834273"
                           z3="5.56919"
                           zFract="0.21434306"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72969"
                           xFract="0.73781066"
                           y3="1.96274"
                           yFract="0.25274151"
                           z3="5.51664"
                           zFract="0.21232055"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84648"
                           xFract="0.75284967"
                           y3="5.95453"
                           yFract="0.76676324"
                           z3="5.65754"
                           zFract="0.21774341"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86279"
                           xFract="0.49741044"
                           y3="3.93002"
                           yFract="0.50606763"
                           z3="5.42728"
                           zFract="0.20888133"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.55245"
                           xFract="0.45744804"
                           y3="0.08516"
                           yFract="0.01096603"
                           z3="5.50185"
                           zFract="0.21175133"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49751"
                           xFract="0.96545237"
                           y3="3.90422"
                           yFract="0.50274537"
                           z3="5.39043"
                           zFract="0.20746307"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13415"
                           xFract="0.01727446"
                           y3="0.12562"
                           yFract="0.01617605"
                           z3="5.59817"
                           zFract="0.21545842"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01849"
                           xFract="0.25992042"
                           y3="2.18797"
                           yFract="0.28174431"
                           z3="8.21908"
                           zFract="0.31633016"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89271"
                           xFract="0.24372376"
                           y3="5.86388"
                           yFract="0.75509027"
                           z3="8.26472"
                           zFract="0.31808672"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77958"
                           xFract="0.74423498"
                           y3="2.16869"
                           yFract="0.27926163"
                           z3="8.59324"
                           zFract="0.33073057"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74657"
                           xFract="0.73998429"
                           y3="6.25817"
                           yFract="0.80586289"
                           z3="9.39214"
                           zFract="0.36147807"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95298"
                           xFract="0.50902418"
                           y3="4.31373"
                           yFract="0.55547786"
                           z3="8.28522"
                           zFract="0.31887571"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63985"
                           xFract="0.46870252"
                           y3="0.16908"
                           yFract="0.02177239"
                           z3="8.51766"
                           zFract="0.3278217"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72708"
                           xFract="0.99501404"
                           y3="4.04246"
                           yFract="0.5205465"
                           z3="8.14545"
                           zFract="0.31349634"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07843"
                           xFract="0.01009941"
                           y3="0.02804"
                           yFract="0.0036107"
                           z3="8.52631"
                           zFract="0.32815461"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17308"
                           xFract="0.27982693"
                           y3="2.27007"
                           yFract="0.29231631"
                           z3="11.31524"
                           zFract="0.43549298"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80865"
                           xFract="0.23289938"
                           y3="6.25093"
                           yFract="0.80493059"
                           z3="11.00599"
                           zFract="0.42359079"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85385"
                           xFract="0.49625924"
                           y3="4.12839"
                           yFract="0.53161168"
                           z3="11.01915"
                           zFract="0.42409728"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.67128"
                           xFract="0.98782868"
                           y3="4.0866"
                           yFract="0.52623039"
                           z3="10.99042"
                           zFract="0.42299154"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00179"
                           xFract="0.25776997"
                           y3="4.10456"
                           yFract="0.5285431"
                           z3="11.44179"
                           zFract="0.44036355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00581"
                           xFract="0.25828762"
                           y3="4.01076"
                           yFract="0.5164645"
                           z3="6.82036"
                           zFract="0.26249721"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91155"
                           xFract="0.24614978"
                           y3="0.22314"
                           yFract="0.02873368"
                           z3="7.00349"
                           zFract="0.26954539"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75635"
                           xFract="0.74124366"
                           y3="3.81925"
                           yFract="0.49180381"
                           z3="6.95752"
                           zFract="0.26777613"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79508"
                           xFract="0.74623091"
                           y3="7.75948"
                           yFract="0.99918618"
                           z3="7.01614"
                           zFract="0.27003225"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87797"
                           xFract="0.49936517"
                           y3="2.35998"
                           yFract="0.303894"
                           z3="9.71289"
                           zFract="0.37382287"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65984"
                           xFract="0.47127662"
                           y3="6.02433"
                           yFract="0.77575137"
                           z3="9.74318"
                           zFract="0.37498865"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19308"
                           xFract="0.02486286"
                           y3="2.09989"
                           yFract="0.27040228"
                           z3="9.87306"
                           zFract="0.37998738"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08074"
                           xFract="0.01039687"
                           y3="5.82038"
                           yFract="0.74948878"
                           z3="9.65287"
                           zFract="0.37151286"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79403"
                           xFract="0.23101677"
                           y3="2.17476"
                           yFract="0.28004327"
                           z3="5.53367"
                           zFract="0.21297599"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83643"
                           xFract="0.2364766"
                           y3="5.80914"
                           yFract="0.74804141"
                           z3="5.57367"
                           zFract="0.21451548"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7260"
                           xFract="0.7373355"
                           y3="1.96082"
                           yFract="0.25249427"
                           z3="5.51901"
                           zFract="0.21241177"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84414"
                           xFract="0.75254835"
                           y3="5.95759"
                           yFract="0.76715728"
                           z3="5.65756"
                           zFract="0.21774418"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86621"
                           xFract="0.49785083"
                           y3="3.92886"
                           yFract="0.50591826"
                           z3="5.43132"
                           zFract="0.20903682"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.55975"
                           xFract="0.45838806"
                           y3="0.08307"
                           yFract="0.0106969"
                           z3="5.50591"
                           zFract="0.21190758"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49761"
                           xFract="0.96546525"
                           y3="3.90783"
                           yFract="0.50321023"
                           z3="5.38743"
                           zFract="0.20734761"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13752"
                           xFract="0.01770841"
                           y3="0.12564"
                           yFract="0.01617863"
                           z3="5.60705"
                           zFract="0.21580019"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02089"
                           xFract="0.26022947"
                           y3="2.1903"
                           yFract="0.28204435"
                           z3="8.21427"
                           zFract="0.31614504"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88753"
                           xFract="0.24305674"
                           y3="5.85727"
                           yFract="0.7542391"
                           z3="8.2598"
                           zFract="0.31789736"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79236"
                           xFract="0.74588066"
                           y3="2.16464"
                           yFract="0.27874012"
                           z3="8.58861"
                           zFract="0.33055237"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74725"
                           xFract="0.74007185"
                           y3="6.25585"
                           yFract="0.80556414"
                           z3="9.39085"
                           zFract="0.36142842"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95308"
                           xFract="0.50903706"
                           y3="4.31922"
                           yFract="0.55618481"
                           z3="8.28287"
                           zFract="0.31878526"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64193"
                           xFract="0.46897036"
                           y3="0.18474"
                           yFract="0.02378892"
                           z3="8.52711"
                           zFract="0.3281854"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72289"
                           xFract="0.99447449"
                           y3="4.0411"
                           yFract="0.52037137"
                           z3="8.14817"
                           zFract="0.31360103"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.0816"
                           xFract="0.01050761"
                           y3="0.03833"
                           yFract="0.00493574"
                           z3="8.52532"
                           zFract="0.32811651"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17476"
                           xFract="0.28004327"
                           y3="2.27678"
                           yFract="0.29318035"
                           z3="11.31876"
                           zFract="0.43562846"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79994"
                           xFract="0.23177779"
                           y3="6.25476"
                           yFract="0.80542378"
                           z3="10.99983"
                           zFract="0.42335371"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85366"
                           xFract="0.49623477"
                           y3="4.12836"
                           yFract="0.53160782"
                           z3="11.0123"
                           zFract="0.42383364"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6756"
                           xFract="0.98838497"
                           y3="4.08123"
                           yFract="0.5255389"
                           z3="10.99026"
                           zFract="0.42298538"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00186"
                           xFract="0.25777898"
                           y3="4.10255"
                           yFract="0.52828427"
                           z3="11.44012"
                           zFract="0.44029928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.347">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00621"
                           xFract="0.25833913"
                           y3="4.00935"
                           yFract="0.51628293"
                           z3="6.81662"
                           zFract="0.26235327"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91394"
                           xFract="0.24645754"
                           y3="0.22195"
                           yFract="0.02858044"
                           z3="7.00427"
                           zFract="0.26957541"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75551"
                           xFract="0.74113549"
                           y3="3.81986"
                           yFract="0.49188236"
                           z3="6.95673"
                           zFract="0.26774572"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79331"
                           xFract="0.74600299"
                           y3="7.75338"
                           yFract="0.99840068"
                           z3="7.01389"
                           zFract="0.26994566"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87932"
                           xFract="0.499539"
                           y3="2.35735"
                           yFract="0.30355533"
                           z3="9.71499"
                           zFract="0.37390369"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65907"
                           xFract="0.47117747"
                           y3="6.02784"
                           yFract="0.77620335"
                           z3="9.74198"
                           zFract="0.37494246"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19124"
                           xFract="0.02462592"
                           y3="2.10127"
                           yFract="0.27057998"
                           z3="9.8744"
                           zFract="0.38003895"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08201"
                           xFract="0.01056041"
                           y3="5.8220"
                           yFract="0.74969739"
                           z3="9.65143"
                           zFract="0.37145744"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79151"
                           xFract="0.23069227"
                           y3="2.17365"
                           yFract="0.27990033"
                           z3="5.52696"
                           zFract="0.21271774"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84314"
                           xFract="0.23734065"
                           y3="5.80674"
                           yFract="0.74773236"
                           z3="5.57772"
                           zFract="0.21467136"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72208"
                           xFract="0.73683072"
                           y3="1.95868"
                           yFract="0.2522187"
                           z3="5.52189"
                           zFract="0.21252261"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84137"
                           xFract="0.75219166"
                           y3="5.9603"
                           yFract="0.76750625"
                           z3="5.65755"
                           zFract="0.2177438"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86991"
                           xFract="0.49832728"
                           y3="3.92766"
                           yFract="0.50576373"
                           z3="5.43575"
                           zFract="0.20920732"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.56784"
                           xFract="0.45942981"
                           y3="0.08079"
                           yFract="0.01040331"
                           z3="5.5100"
                           zFract="0.212065"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49796"
                           xFract="0.96551031"
                           y3="3.91151"
                           yFract="0.5036841"
                           z3="5.38456"
                           zFract="0.20723715"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14044"
                           xFract="0.01808442"
                           y3="0.12551"
                           yFract="0.01616189"
                           z3="5.61585"
                           zFract="0.21613888"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02353"
                           xFract="0.26056942"
                           y3="2.19287"
                           yFract="0.28237529"
                           z3="8.2103"
                           zFract="0.31599224"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88255"
                           xFract="0.24241546"
                           y3="5.85073"
                           yFract="0.75339695"
                           z3="8.25498"
                           zFract="0.31771185"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80504"
                           xFract="0.74751346"
                           y3="2.16042"
                           yFract="0.27819671"
                           z3="8.58415"
                           zFract="0.33038072"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74786"
                           xFract="0.7401504"
                           y3="6.25378"
                           yFract="0.80529759"
                           z3="9.38941"
                           zFract="0.361373"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95335"
                           xFract="0.50907183"
                           y3="4.3239"
                           yFract="0.55678745"
                           z3="8.28021"
                           zFract="0.31868289"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64454"
                           xFract="0.46930645"
                           y3="0.20094"
                           yFract="0.02587499"
                           z3="8.53706"
                           zFract="0.32856835"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71832"
                           xFract="0.99388601"
                           y3="4.03964"
                           yFract="0.52018337"
                           z3="8.15101"
                           zFract="0.31371033"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08472"
                           xFract="0.01090937"
                           y3="0.0493"
                           yFract="0.00634835"
                           z3="8.5242"
                           zFract="0.3280734"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17649"
                           xFract="0.28026604"
                           y3="2.28281"
                           yFract="0.29395684"
                           z3="11.32163"
                           zFract="0.43573892"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79142"
                           xFract="0.23068068"
                           y3="6.25827"
                           yFract="0.80587576"
                           z3="10.99373"
                           zFract="0.42311893"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85383"
                           xFract="0.49625666"
                           y3="4.1285"
                           yFract="0.53162585"
                           z3="11.00536"
                           zFract="0.42356654"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68046"
                           xFract="0.98901079"
                           y3="4.0755"
                           yFract="0.52480105"
                           z3="10.99038"
                           zFract="0.42299"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00175"
                           xFract="0.25776481"
                           y3="4.10069"
                           yFract="0.52804476"
                           z3="11.43841"
                           zFract="0.44023346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00649"
                           xFract="0.25837518"
                           y3="4.00795"
                           yFract="0.51610266"
                           z3="6.81281"
                           zFract="0.26220663"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91632"
                           xFract="0.24676402"
                           y3="0.22067"
                           yFract="0.02841562"
                           z3="7.00501"
                           zFract="0.26960389"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75477"
                           xFract="0.7410402"
                           y3="3.82051"
                           yFract="0.49196606"
                           z3="6.9558"
                           zFract="0.26770993"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79153"
                           xFract="0.74577378"
                           y3="7.74723"
                           yFract="0.99760875"
                           z3="7.01162"
                           zFract="0.26985829"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88061"
                           xFract="0.49970512"
                           y3="2.35465"
                           yFract="0.30320765"
                           z3="9.7171"
                           zFract="0.3739849"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65822"
                           xFract="0.47106802"
                           y3="6.03142"
                           yFract="0.77666435"
                           z3="9.74076"
                           zFract="0.37489551"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18939"
                           xFract="0.0243877"
                           y3="2.10272"
                           yFract="0.27076669"
                           z3="9.87571"
                           zFract="0.38008937"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08333"
                           xFract="0.01073038"
                           y3="5.82362"
                           yFract="0.749906"
                           z3="9.64996"
                           zFract="0.37140086"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78938"
                           xFract="0.23041799"
                           y3="2.17234"
                           yFract="0.27973164"
                           z3="5.51995"
                           zFract="0.21244795"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85015"
                           xFract="0.23824332"
                           y3="5.80428"
                           yFract="0.74741559"
                           z3="5.58128"
                           zFract="0.21480837"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71796"
                           xFract="0.73630019"
                           y3="1.95633"
                           yFract="0.25191609"
                           z3="5.52526"
                           zFract="0.21265231"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83817"
                           xFract="0.7517796"
                           y3="5.9626"
                           yFract="0.76780242"
                           z3="5.65748"
                           zFract="0.2177411"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87391"
                           xFract="0.49884236"
                           y3="3.9264"
                           yFract="0.50560148"
                           z3="5.44054"
                           zFract="0.20939167"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.57674"
                           xFract="0.46057586"
                           y3="0.07831"
                           yFract="0.01008396"
                           z3="5.5141"
                           zFract="0.2122228"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49858"
                           xFract="0.96559015"
                           y3="3.91526"
                           yFract="0.50416699"
                           z3="5.38183"
                           zFract="0.20713208"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14289"
                           xFract="0.01839991"
                           y3="0.12524"
                           yFract="0.01612712"
                           z3="5.62456"
                           zFract="0.2164741"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02642"
                           xFract="0.26094156"
                           y3="2.19568"
                           yFract="0.28273713"
                           z3="8.20718"
                           zFract="0.31587216"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8778"
                           xFract="0.24180381"
                           y3="5.84433"
                           yFract="0.75257282"
                           z3="8.25031"
                           zFract="0.31753212"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81754"
                           xFract="0.74912308"
                           y3="2.15606"
                           yFract="0.27763527"
                           z3="8.57984"
                           zFract="0.33021484"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74837"
                           xFract="0.74021608"
                           y3="6.25196"
                           yFract="0.80506323"
                           z3="9.38782"
                           zFract="0.3613118"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95381"
                           xFract="0.50913106"
                           y3="4.32777"
                           yFract="0.55728579"
                           z3="8.27725"
                           zFract="0.31856897"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64769"
                           xFract="0.46971207"
                           y3="0.21762"
                           yFract="0.02802287"
                           z3="8.54755"
                           zFract="0.32897208"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71338"
                           xFract="0.99324989"
                           y3="4.03811"
                           yFract="0.51998635"
                           z3="8.15394"
                           zFract="0.3138231"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08783"
                           xFract="0.01130985"
                           y3="0.06089"
                           yFract="0.00784079"
                           z3="8.52298"
                           zFract="0.32802645"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1783"
                           xFract="0.28049911"
                           y3="2.28806"
                           yFract="0.29463288"
                           z3="11.32386"
                           zFract="0.43582474"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78313"
                           xFract="0.22961318"
                           y3="6.26149"
                           yFract="0.8062904"
                           z3="10.98769"
                           zFract="0.42288647"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85436"
                           xFract="0.49632491"
                           y3="4.12885"
                           yFract="0.53167092"
                           z3="10.99834"
                           zFract="0.42329636"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.68587"
                           xFract="0.98970744"
                           y3="4.06945"
                           yFract="0.52402199"
                           z3="10.99079"
                           zFract="0.42300578"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00145"
                           xFract="0.25772618"
                           y3="4.0990"
                           yFract="0.52782714"
                           z3="11.43666"
                           zFract="0.44016611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00666"
                           xFract="0.25839707"
                           y3="4.00653"
                           yFract="0.5159198"
                           z3="6.80895"
                           zFract="0.26205807"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91868"
                           xFract="0.24706791"
                           y3="0.21929"
                           yFract="0.02823791"
                           z3="7.00574"
                           zFract="0.26963198"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75412"
                           xFract="0.7409565"
                           y3="3.82117"
                           yFract="0.49205104"
                           z3="6.95476"
                           zFract="0.2676699"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78972"
                           xFract="0.7455407"
                           y3="7.74105"
                           yFract="0.99681295"
                           z3="7.00935"
                           zFract="0.26977092"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88184"
                           xFract="0.4998635"
                           y3="2.3519"
                           yFract="0.30285354"
                           z3="9.71922"
                           zFract="0.37406649"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65729"
                           xFract="0.47094826"
                           y3="6.03507"
                           yFract="0.77713436"
                           z3="9.73951"
                           zFract="0.3748474"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18752"
                           xFract="0.0241469"
                           y3="2.10424"
                           yFract="0.27096242"
                           z3="9.87698"
                           zFract="0.38013825"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08471"
                           xFract="0.01090808"
                           y3="5.82523"
                           yFract="0.75011332"
                           z3="9.64844"
                           zFract="0.37134236"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78767"
                           xFract="0.23019779"
                           y3="2.17083"
                           yFract="0.2795372"
                           z3="5.51263"
                           zFract="0.21216622"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85744"
                           xFract="0.23918205"
                           y3="5.8018"
                           yFract="0.74709624"
                           z3="5.58431"
                           zFract="0.21492499"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71368"
                           xFract="0.73574905"
                           y3="1.95379"
                           yFract="0.25158902"
                           z3="5.52908"
                           zFract="0.21279933"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83454"
                           xFract="0.75131216"
                           y3="5.96445"
                           yFract="0.76804064"
                           z3="5.65729"
                           zFract="0.21773379"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87819"
                           xFract="0.49939349"
                           y3="3.92509"
                           yFract="0.5054328"
                           z3="5.44568"
                           zFract="0.20958949"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.58642"
                           xFract="0.46182235"
                           y3="0.07563"
                           yFract="0.00973885"
                           z3="5.51823"
                           zFract="0.21238175"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.49948"
                           xFract="0.96570604"
                           y3="3.91905"
                           yFract="0.50465503"
                           z3="5.37926"
                           zFract="0.20703317"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14485"
                           xFract="0.0186523"
                           y3="0.12482"
                           yFract="0.01607304"
                           z3="5.63314"
                           zFract="0.21680432"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02956"
                           xFract="0.2613459"
                           y3="2.19875"
                           yFract="0.28313245"
                           z3="8.20492"
                           zFract="0.31578518"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87332"
                           xFract="0.24122692"
                           y3="5.83812"
                           yFract="0.75177316"
                           z3="8.24581"
                           zFract="0.31735892"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82979"
                           xFract="0.75070051"
                           y3="2.15157"
                           yFract="0.2770571"
                           z3="8.57572"
                           zFract="0.33005627"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74876"
                           xFract="0.7402663"
                           y3="6.25041"
                           yFract="0.80486363"
                           z3="9.38606"
                           zFract="0.36124406"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95446"
                           xFract="0.50921476"
                           y3="4.33082"
                           yFract="0.55767854"
                           z3="8.2740"
                           zFract="0.31844388"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65137"
                           xFract="0.47018594"
                           y3="0.2347"
                           yFract="0.03022226"
                           z3="8.55857"
                           zFract="0.32939621"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70808"
                           xFract="0.99256741"
                           y3="4.03653"
                           yFract="0.51978289"
                           z3="8.15696"
                           zFract="0.31393933"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09094"
                           xFract="0.01171032"
                           y3="0.07303"
                           yFract="0.00940405"
                           z3="8.52166"
                           zFract="0.32797565"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1802"
                           xFract="0.28074377"
                           y3="2.29246"
                           yFract="0.29519946"
                           z3="11.32545"
                           zFract="0.43588594"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.77511"
                           xFract="0.22858044"
                           y3="6.26442"
                           yFract="0.8066677"
                           z3="10.98172"
                           zFract="0.4226567"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85526"
                           xFract="0.4964408"
                           y3="4.12944"
                           yFract="0.53174689"
                           z3="10.99127"
                           zFract="0.42302425"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.69181"
                           xFract="0.99047233"
                           y3="4.06314"
                           yFract="0.52320946"
                           z3="10.99152"
                           zFract="0.42303388"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00096"
                           xFract="0.25766309"
                           y3="4.0975"
                           yFract="0.52763398"
                           z3="11.43485"
                           zFract="0.44009645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.350">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00672"
                           xFract="0.2584048"
                           y3="4.00511"
                           yFract="0.51573695"
                           z3="6.80503"
                           zFract="0.2619072"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92102"
                           xFract="0.24736923"
                           y3="0.21783"
                           yFract="0.02804991"
                           z3="7.00644"
                           zFract="0.26965893"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75357"
                           xFract="0.74088568"
                           y3="3.82185"
                           yFract="0.49213861"
                           z3="6.9536"
                           zFract="0.26762526"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78791"
                           xFract="0.74530763"
                           y3="7.73483"
                           yFract="0.996012"
                           z3="7.00707"
                           zFract="0.26968317"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88302"
                           xFract="0.50001545"
                           y3="2.34909"
                           yFract="0.30249169"
                           z3="9.72133"
                           zFract="0.3741477"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65628"
                           xFract="0.4708182"
                           y3="6.03879"
                           yFract="0.77761338"
                           z3="9.73824"
                           zFract="0.37479852"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18563"
                           xFract="0.02390353"
                           y3="2.10582"
                           yFract="0.27116588"
                           z3="9.8782"
                           zFract="0.3801852"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08615"
                           xFract="0.01109351"
                           y3="5.82683"
                           yFract="0.75031935"
                           z3="9.64687"
                           zFract="0.37128193"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78638"
                           xFract="0.23003168"
                           y3="2.1691"
                           yFract="0.27931443"
                           z3="5.50502"
                           zFract="0.21187333"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86499"
                           xFract="0.24015427"
                           y3="5.79932"
                           yFract="0.74677689"
                           z3="5.58674"
                           zFract="0.21501851"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70924"
                           xFract="0.73517732"
                           y3="1.95103"
                           yFract="0.25123361"
                           z3="5.53333"
                           zFract="0.21296291"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83049"
                           xFract="0.75079065"
                           y3="5.9658"
                           yFract="0.76821448"
                           z3="5.65693"
                           zFract="0.21771994"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88275"
                           xFract="0.49998068"
                           y3="3.92373"
                           yFract="0.50525767"
                           z3="5.45113"
                           zFract="0.20979925"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.59687"
                           xFract="0.46316799"
                           y3="0.07275"
                           yFract="0.009368"
                           z3="5.52239"
                           zFract="0.21254185"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50067"
                           xFract="0.96585928"
                           y3="3.92289"
                           yFract="0.5051495"
                           z3="5.37685"
                           zFract="0.20694041"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14631"
                           xFract="0.0188403"
                           y3="0.12425"
                           yFract="0.01599964"
                           z3="5.64155"
                           zFract="0.217128"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03295"
                           xFract="0.26178243"
                           y3="2.20209"
                           yFract="0.28356254"
                           z3="8.20352"
                           zFract="0.3157313"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86915"
                           xFract="0.24068995"
                           y3="5.83214"
                           yFract="0.75100312"
                           z3="8.2415"
                           zFract="0.31719304"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84172"
                           xFract="0.75223673"
                           y3="2.14699"
                           yFract="0.27646733"
                           z3="8.57181"
                           zFract="0.32990578"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74903"
                           xFract="0.74030106"
                           y3="6.24915"
                           yFract="0.80470138"
                           z3="9.38415"
                           zFract="0.36117055"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9553"
                           xFract="0.50932293"
                           y3="4.33304"
                           yFract="0.55796441"
                           z3="8.27047"
                           zFract="0.31830802"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65557"
                           xFract="0.47072678"
                           y3="0.25209"
                           yFract="0.03246156"
                           z3="8.57012"
                           zFract="0.32984074"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70244"
                           xFract="0.99184115"
                           y3="4.03494"
                           yFract="0.51957815"
                           z3="8.16004"
                           zFract="0.31405787"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09407"
                           xFract="0.01211337"
                           y3="0.08563"
                           yFract="0.01102655"
                           z3="8.52024"
                           zFract="0.32792099"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18223"
                           xFract="0.28100518"
                           y3="2.29594"
                           yFract="0.29564758"
                           z3="11.32639"
                           zFract="0.43592212"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.76741"
                           xFract="0.22758892"
                           y3="6.26708"
                           yFract="0.80701022"
                           z3="10.97584"
                           zFract="0.4224304"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85652"
                           xFract="0.49660305"
                           y3="4.13031"
                           yFract="0.53185892"
                           z3="10.98415"
                           zFract="0.42275023"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.6983"
                           xFract="0.99130804"
                           y3="4.05665"
                           yFract="0.52237374"
                           z3="10.99259"
                           zFract="0.42307506"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00028"
                           xFract="0.25757552"
                           y3="4.0962"
                           yFract="0.52746658"
                           z3="11.4330"
                           zFract="0.44002525"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.351">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00667"
                           xFract="0.25839836"
                           y3="4.00369"
                           yFract="0.5155541"
                           z3="6.80107"
                           zFract="0.26175479"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92334"
                           xFract="0.24766798"
                           y3="0.21629"
                           yFract="0.02785161"
                           z3="7.00712"
                           zFract="0.2696851"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75312"
                           xFract="0.74082773"
                           y3="3.82254"
                           yFract="0.49222746"
                           z3="6.95233"
                           zFract="0.26757638"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78609"
                           xFract="0.74507327"
                           y3="7.7286"
                           yFract="0.99520977"
                           z3="7.00479"
                           zFract="0.26959542"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88415"
                           xFract="0.50016096"
                           y3="2.34623"
                           yFract="0.30212341"
                           z3="9.72345"
                           zFract="0.37422929"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65519"
                           xFract="0.47067784"
                           y3="6.04256"
                           yFract="0.77809884"
                           z3="9.73694"
                           zFract="0.37474849"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18374"
                           xFract="0.02366015"
                           y3="2.10747"
                           yFract="0.27137835"
                           z3="9.87938"
                           zFract="0.38023062"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08763"
                           xFract="0.01128409"
                           y3="5.82841"
                           yFract="0.75052281"
                           z3="9.64526"
                           zFract="0.37121997"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78554"
                           xFract="0.22992351"
                           y3="2.16716"
                           yFract="0.27906462"
                           z3="5.4971"
                           zFract="0.21156851"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8728"
                           xFract="0.24115996"
                           y3="5.79688"
                           yFract="0.7464627"
                           z3="5.58853"
                           zFract="0.2150874"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70471"
                           xFract="0.73459399"
                           y3="1.94807"
                           yFract="0.25085246"
                           z3="5.53797"
                           zFract="0.21314149"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82603"
                           xFract="0.75021633"
                           y3="5.96662"
                           yFract="0.76832007"
                           z3="5.65637"
                           zFract="0.21769838"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88756"
                           xFract="0.50060007"
                           y3="3.92233"
                           yFract="0.50507739"
                           z3="5.45686"
                           zFract="0.21001978"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.60808"
                           xFract="0.4646115"
                           y3="0.06969"
                           yFract="0.00897396"
                           z3="5.52658"
                           zFract="0.21270312"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50215"
                           xFract="0.96604986"
                           y3="3.92675"
                           yFract="0.50564655"
                           z3="5.3746"
                           zFract="0.20685382"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14728"
                           xFract="0.01896521"
                           y3="0.12352"
                           yFract="0.01590564"
                           z3="5.64975"
                           zFract="0.2174436"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03661"
                           xFract="0.26225373"
                           y3="2.2057"
                           yFract="0.2840274"
                           z3="8.20297"
                           zFract="0.31571013"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86532"
                           xFract="0.24019676"
                           y3="5.82647"
                           yFract="0.75027299"
                           z3="8.23742"
                           zFract="0.31703602"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85327"
                           xFract="0.75372402"
                           y3="2.14234"
                           yFract="0.27586855"
                           z3="8.56812"
                           zFract="0.32976376"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74915"
                           xFract="0.74031652"
                           y3="6.24816"
                           yFract="0.8045739"
                           z3="9.38207"
                           zFract="0.3610905"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95635"
                           xFract="0.50945814"
                           y3="4.33446"
                           yFract="0.55814726"
                           z3="8.26668"
                           zFract="0.31816215"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6603"
                           xFract="0.47133586"
                           y3="0.26971"
                           yFract="0.03473048"
                           z3="8.5822"
                           zFract="0.33030567"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6965"
                           xFract="0.99107626"
                           y3="4.03336"
                           yFract="0.51937469"
                           z3="8.16316"
                           zFract="0.31417795"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09726"
                           xFract="0.01252414"
                           y3="0.0986"
                           yFract="0.0126967"
                           z3="8.51872"
                           zFract="0.32786249"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18439"
                           xFract="0.28128332"
                           y3="2.29843"
                           yFract="0.29596822"
                           z3="11.32667"
                           zFract="0.43593289"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7601"
                           xFract="0.22664761"
                           y3="6.26948"
                           yFract="0.80731927"
                           z3="10.97009"
                           zFract="0.42220909"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85816"
                           xFract="0.49681424"
                           y3="4.13151"
                           yFract="0.53201344"
                           z3="10.97699"
                           zFract="0.42247466"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.70533"
                           xFract="0.99221329"
                           y3="4.05004"
                           yFract="0.52152257"
                           z3="10.99401"
                           zFract="0.42312971"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9994"
                           xFract="0.25746221"
                           y3="4.09511"
                           yFract="0.52732623"
                           z3="11.4311"
                           zFract="0.43995212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.352">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.0065"
                           xFract="0.25837647"
                           y3="4.00224"
                           yFract="0.51536738"
                           z3="6.79706"
                           zFract="0.26160046"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92564"
                           xFract="0.24796415"
                           y3="0.21467"
                           yFract="0.027643"
                           z3="7.00778"
                           zFract="0.2697105"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75276"
                           xFract="0.74078137"
                           y3="3.82324"
                           yFract="0.4923176"
                           z3="6.95096"
                           zFract="0.26752365"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78426"
                           xFract="0.74483762"
                           y3="7.72236"
                           yFract="0.99440624"
                           z3="7.00252"
                           zFract="0.26950806"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88522"
                           xFract="0.50029875"
                           y3="2.34331"
                           yFract="0.30174741"
                           z3="9.72555"
                           zFract="0.37431012"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65401"
                           xFract="0.4705259"
                           y3="6.0464"
                           yFract="0.77859332"
                           z3="9.7356"
                           zFract="0.37469691"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18182"
                           xFract="0.02341291"
                           y3="2.10917"
                           yFract="0.27159726"
                           z3="9.8805"
                           zFract="0.38027372"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.08915"
                           xFract="0.01147982"
                           y3="5.82998"
                           yFract="0.75072497"
                           z3="9.64359"
                           zFract="0.3711557"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78516"
                           xFract="0.22987458"
                           y3="2.16498"
                           yFract="0.2787839"
                           z3="5.48887"
                           zFract="0.21125176"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88086"
                           xFract="0.24219784"
                           y3="5.79452"
                           yFract="0.7461588"
                           z3="5.58964"
                           zFract="0.21513013"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7001"
                           xFract="0.73400036"
                           y3="1.9449"
                           yFract="0.25044426"
                           z3="5.54298"
                           zFract="0.21333431"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82118"
                           xFract="0.7495918"
                           y3="5.96685"
                           yFract="0.76834969"
                           z3="5.65555"
                           zFract="0.21766682"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89262"
                           xFract="0.50125164"
                           y3="3.92088"
                           yFract="0.50489067"
                           z3="5.46281"
                           zFract="0.21024878"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6200"
                           xFract="0.46614644"
                           y3="0.06644"
                           yFract="0.00855546"
                           z3="5.53083"
                           zFract="0.21286669"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50393"
                           xFract="0.96627907"
                           y3="3.93063"
                           yFract="0.50614618"
                           z3="5.37251"
                           zFract="0.20677338"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14773"
                           xFract="0.01902315"
                           y3="0.12262"
                           yFract="0.01578974"
                           z3="5.65769"
                           zFract="0.21774919"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04049"
                           xFract="0.26275335"
                           y3="2.20957"
                           yFract="0.28452574"
                           z3="8.20325"
                           zFract="0.31572091"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86186"
                           xFract="0.23975122"
                           y3="5.82116"
                           yFract="0.74958922"
                           z3="8.2336"
                           zFract="0.31688899"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86436"
                           xFract="0.75515208"
                           y3="2.13763"
                           yFract="0.27526205"
                           z3="8.56467"
                           zFract="0.32963098"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74911"
                           xFract="0.74031137"
                           y3="6.24748"
                           yFract="0.80448634"
                           z3="9.37983"
                           zFract="0.36100429"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95759"
                           xFract="0.50961781"
                           y3="4.33508"
                           yFract="0.5582271"
                           z3="8.26262"
                           zFract="0.3180059"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66551"
                           xFract="0.47200675"
                           y3="0.28746"
                           yFract="0.03701615"
                           z3="8.5948"
                           zFract="0.33079061"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69028"
                           xFract="0.99027531"
                           y3="4.03182"
                           yFract="0.51917639"
                           z3="8.1663"
                           zFract="0.3142988"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10054"
                           xFract="0.01294651"
                           y3="0.11188"
                           yFract="0.01440676"
                           z3="8.5171"
                           zFract="0.32780014"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18671"
                           xFract="0.28158206"
                           y3="2.29984"
                           yFract="0.29614978"
                           z3="11.3263"
                           zFract="0.43591865"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.75322"
                           xFract="0.22576167"
                           y3="6.27163"
                           yFract="0.80759613"
                           z3="10.96449"
                           zFract="0.42199356"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86014"
                           xFract="0.4970692"
                           y3="4.13308"
                           yFract="0.53221561"
                           z3="10.96983"
                           zFract="0.42219909"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.71288"
                           xFract="0.99318551"
                           y3="4.04337"
                           yFract="0.52066368"
                           z3="10.99581"
                           zFract="0.42319899"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99832"
                           xFract="0.25732313"
                           y3="4.09424"
                           yFract="0.5272142"
                           z3="11.42915"
                           zFract="0.43987707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.353">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00622"
                           xFract="0.25834042"
                           y3="4.00078"
                           yFract="0.51517938"
                           z3="6.79302"
                           zFract="0.26144497"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92791"
                           xFract="0.24825646"
                           y3="0.21297"
                           yFract="0.02742409"
                           z3="7.00843"
                           zFract="0.26973552"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75251"
                           xFract="0.74074918"
                           y3="3.82393"
                           yFract="0.49240645"
                           z3="6.94948"
                           zFract="0.26746669"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78243"
                           xFract="0.74460197"
                           y3="7.71612"
                           yFract="0.99360272"
                           z3="7.00026"
                           zFract="0.26942107"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88625"
                           xFract="0.50043138"
                           y3="2.34034"
                           yFract="0.30136496"
                           z3="9.72764"
                           zFract="0.37439055"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65275"
                           xFract="0.47036365"
                           y3="6.05027"
                           yFract="0.77909166"
                           z3="9.73424"
                           zFract="0.37464457"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1799"
                           xFract="0.02316568"
                           y3="2.11093"
                           yFract="0.27182389"
                           z3="9.88156"
                           zFract="0.38031452"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0907"
                           xFract="0.01167941"
                           y3="5.83153"
                           yFract="0.75092457"
                           z3="9.64188"
                           zFract="0.37108988"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78527"
                           xFract="0.22988874"
                           y3="2.16256"
                           yFract="0.27847228"
                           z3="5.48036"
                           zFract="0.21092423"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88915"
                           xFract="0.24326534"
                           y3="5.79227"
                           yFract="0.74586907"
                           z3="5.59005"
                           zFract="0.21514591"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69546"
                           xFract="0.73340287"
                           y3="1.94156"
                           yFract="0.25001416"
                           z3="5.54831"
                           zFract="0.21353945"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81595"
                           xFract="0.74891833"
                           y3="5.96646"
                           yFract="0.76829947"
                           z3="5.65443"
                           zFract="0.21762372"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8979"
                           xFract="0.50193155"
                           y3="3.91938"
                           yFract="0.50469752"
                           z3="5.46894"
                           zFract="0.21048471"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63259"
                           xFract="0.46776765"
                           y3="0.06301"
                           yFract="0.00811378"
                           z3="5.53514"
                           zFract="0.21303257"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50602"
                           xFract="0.9665482"
                           y3="3.93452"
                           yFract="0.50664709"
                           z3="5.37058"
                           zFract="0.2066991"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1477"
                           xFract="0.01901929"
                           y3="0.12154"
                           yFract="0.01565067"
                           z3="5.66533"
                           zFract="0.21804323"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0446"
                           xFract="0.2632826"
                           y3="2.21371"
                           yFract="0.28505885"
                           z3="8.20435"
                           zFract="0.31576324"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85881"
                           xFract="0.23935847"
                           y3="5.81628"
                           yFract="0.74896083"
                           z3="8.23005"
                           zFract="0.31675237"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.87491"
                           xFract="0.7565106"
                           y3="2.13288"
                           yFract="0.27465039"
                           z3="8.56147"
                           zFract="0.32950782"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74889"
                           xFract="0.74028304"
                           y3="6.24712"
                           yFract="0.80443998"
                           z3="9.37743"
                           zFract="0.36091192"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9590"
                           xFract="0.50979938"
                           y3="4.33491"
                           yFract="0.55820521"
                           z3="8.25833"
                           zFract="0.31784079"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67114"
                           xFract="0.47273172"
                           y3="0.30525"
                           yFract="0.03930696"
                           z3="8.6079"
                           zFract="0.33129479"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68384"
                           xFract="0.98944603"
                           y3="4.03037"
                           yFract="0.51898967"
                           z3="8.16942"
                           zFract="0.31441888"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10393"
                           xFract="0.01338304"
                           y3="0.12536"
                           yFract="0.01614257"
                           z3="8.5154"
                           zFract="0.32773471"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18921"
                           xFract="0.28190399"
                           y3="2.30015"
                           yFract="0.2961897"
                           z3="11.32527"
                           zFract="0.43587901"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.74685"
                           xFract="0.22494141"
                           y3="6.27354"
                           yFract="0.80784208"
                           z3="10.95909"
                           zFract="0.42178573"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86245"
                           xFract="0.49736666"
                           y3="4.13509"
                           yFract="0.53247444"
                           z3="10.96269"
                           zFract="0.42192429"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.72097"
                           xFract="0.99422725"
                           y3="4.03672"
                           yFract="0.51980736"
                           z3="10.99799"
                           zFract="0.42328289"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99705"
                           xFract="0.2571596"
                           y3="4.0936"
                           yFract="0.52713178"
                           z3="11.42716"
                           zFract="0.43980048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.354">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00582"
                           xFract="0.25828891"
                           y3="3.9993"
                           yFract="0.5149888"
                           z3="6.78896"
                           zFract="0.26128871"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93016"
                           xFract="0.24854619"
                           y3="0.2112"
                           yFract="0.02719617"
                           z3="7.00906"
                           zFract="0.26975976"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75237"
                           xFract="0.74073115"
                           y3="3.82463"
                           yFract="0.49249659"
                           z3="6.94791"
                           zFract="0.26740626"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7806"
                           xFract="0.74436632"
                           y3="7.7099"
                           yFract="0.99280177"
                           z3="6.99802"
                           zFract="0.26933486"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88724"
                           xFract="0.50055886"
                           y3="2.33734"
                           yFract="0.30097865"
                           z3="9.72971"
                           zFract="0.37447022"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65142"
                           xFract="0.47019238"
                           y3="6.05419"
                           yFract="0.77959644"
                           z3="9.73284"
                           zFract="0.37459069"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17796"
                           xFract="0.02291586"
                           y3="2.11275"
                           yFract="0.27205826"
                           z3="9.88257"
                           zFract="0.38035339"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09229"
                           xFract="0.01188416"
                           y3="5.83305"
                           yFract="0.7511203"
                           z3="9.6401"
                           zFract="0.37102138"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78591"
                           xFract="0.22997116"
                           y3="2.15988"
                           yFract="0.27812717"
                           z3="5.47159"
                           zFract="0.2105867"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89765"
                           xFract="0.24435989"
                           y3="5.79017"
                           yFract="0.74559865"
                           z3="5.58971"
                           zFract="0.21513282"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69081"
                           xFract="0.73280409"
                           y3="1.93803"
                           yFract="0.24955961"
                           z3="5.55393"
                           zFract="0.21375574"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81036"
                           xFract="0.74819851"
                           y3="5.9654"
                           yFract="0.76816297"
                           z3="5.65298"
                           zFract="0.21756791"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90336"
                           xFract="0.50263463"
                           y3="3.91786"
                           yFract="0.50450179"
                           z3="5.47519"
                           zFract="0.21072525"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6458"
                           xFract="0.4694687"
                           y3="0.05942"
                           yFract="0.0076515"
                           z3="5.5395"
                           zFract="0.21320037"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.50843"
                           xFract="0.96685853"
                           y3="3.93841"
                           yFract="0.50714801"
                           z3="5.36882"
                           zFract="0.20663136"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14718"
                           xFract="0.01895233"
                           y3="0.12026"
                           yFract="0.01548585"
                           z3="5.67262"
                           zFract="0.2183238"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04891"
                           xFract="0.2638376"
                           y3="2.21808"
                           yFract="0.28562157"
                           z3="8.20621"
                           zFract="0.31583483"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85618"
                           xFract="0.2390198"
                           y3="5.81187"
                           yFract="0.74839295"
                           z3="8.22681"
                           zFract="0.31662767"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.88485"
                           xFract="0.75779057"
                           y3="2.12812"
                           yFract="0.27403745"
                           z3="8.55855"
                           zFract="0.32939544"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74851"
                           xFract="0.7402341"
                           y3="6.24708"
                           yFract="0.80443483"
                           z3="9.37489"
                           zFract="0.36081416"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96057"
                           xFract="0.51000155"
                           y3="4.33398"
                           yFract="0.55808545"
                           z3="8.25385"
                           zFract="0.31766836"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67715"
                           xFract="0.47350563"
                           y3="0.32295"
                           yFract="0.04158619"
                           z3="8.62146"
                           zFract="0.33181668"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67719"
                           xFract="0.98858971"
                           y3="4.02902"
                           yFract="0.51881583"
                           z3="8.17252"
                           zFract="0.31453819"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10746"
                           xFract="0.0138376"
                           y3="0.13892"
                           yFract="0.01788869"
                           z3="8.51363"
                           zFract="0.32766659"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19191"
                           xFract="0.28225167"
                           y3="2.29933"
                           yFract="0.29608411"
                           z3="11.32361"
                           zFract="0.43581512"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.74103"
                           xFract="0.22419197"
                           y3="6.27522"
                           yFract="0.80805841"
                           z3="10.95391"
                           zFract="0.42158637"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86507"
                           xFract="0.49770404"
                           y3="4.13754"
                           yFract="0.53278993"
                           z3="10.95563"
                           zFract="0.42165257"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.72958"
                           xFract="0.99533596"
                           y3="4.03017"
                           yFract="0.51896392"
                           z3="11.00059"
                           zFract="0.42338296"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9956"
                           xFract="0.25697288"
                           y3="4.09319"
                           yFract="0.52707899"
                           z3="11.42511"
                           zFract="0.43972158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.355">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00531"
                           xFract="0.25822324"
                           y3="3.9978"
                           yFract="0.51479564"
                           z3="6.78489"
                           zFract="0.26113207"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93236"
                           xFract="0.24882948"
                           y3="0.20938"
                           yFract="0.02696181"
                           z3="7.00968"
                           zFract="0.26978362"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75232"
                           xFract="0.74072472"
                           y3="3.82531"
                           yFract="0.49258415"
                           z3="6.94626"
                           zFract="0.26734276"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77878"
                           xFract="0.74413196"
                           y3="7.70372"
                           yFract="0.99200597"
                           z3="6.99581"
                           zFract="0.26924981"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88818"
                           xFract="0.5006799"
                           y3="2.3343"
                           yFract="0.30058719"
                           z3="9.73175"
                           zFract="0.37454874"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65001"
                           xFract="0.47001082"
                           y3="6.05813"
                           yFract="0.78010379"
                           z3="9.73141"
                           zFract="0.37453565"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17602"
                           xFract="0.02266605"
                           y3="2.11461"
                           yFract="0.27229777"
                           z3="9.88351"
                           zFract="0.38038957"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09389"
                           xFract="0.01209019"
                           y3="5.83454"
                           yFract="0.75131216"
                           z3="9.63827"
                           zFract="0.37095094"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78708"
                           xFract="0.23012182"
                           y3="2.15694"
                           yFract="0.27774859"
                           z3="5.46261"
                           zFract="0.21024108"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90631"
                           xFract="0.24547503"
                           y3="5.78826"
                           yFract="0.7453527"
                           z3="5.58859"
                           zFract="0.21508971"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68619"
                           xFract="0.73220917"
                           y3="1.93435"
                           yFract="0.24908573"
                           z3="5.55978"
                           zFract="0.21398089"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80443"
                           xFract="0.74743491"
                           y3="5.96366"
                           yFract="0.76793891"
                           z3="5.65117"
                           zFract="0.21749825"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90896"
                           xFract="0.50335574"
                           y3="3.91629"
                           yFract="0.50429962"
                           z3="5.48149"
                           zFract="0.21096772"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65953"
                           xFract="0.4712367"
                           y3="0.05567"
                           yFract="0.00716861"
                           z3="5.54391"
                           zFract="0.2133701"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.51118"
                           xFract="0.96721265"
                           y3="3.94228"
                           yFract="0.50764635"
                           z3="5.36722"
                           zFract="0.20656978"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1462"
                           xFract="0.01882614"
                           y3="0.11877"
                           yFract="0.01529398"
                           z3="5.67952"
                           zFract="0.21858936"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0534"
                           xFract="0.26441577"
                           y3="2.22269"
                           yFract="0.2862152"
                           z3="8.2088"
                           zFract="0.31593451"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85401"
                           xFract="0.23874037"
                           y3="5.8080"
                           yFract="0.74789461"
                           z3="8.22392"
                           zFract="0.31651644"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8941"
                           xFract="0.75898169"
                           y3="2.12336"
                           yFract="0.2734245"
                           z3="8.5559"
                           zFract="0.32929345"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74794"
                           xFract="0.7401607"
                           y3="6.24737"
                           yFract="0.80447217"
                           z3="9.37219"
                           zFract="0.36071024"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96229"
                           xFract="0.51022303"
                           y3="4.33233"
                           yFract="0.55787298"
                           z3="8.24921"
                           zFract="0.31748978"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68347"
                           xFract="0.47431945"
                           y3="0.34041"
                           yFract="0.04383451"
                           z3="8.63541"
                           zFract="0.33235358"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67037"
                           xFract="0.9877115"
                           y3="4.02783"
                           yFract="0.5186626"
                           z3="8.17558"
                           zFract="0.31465596"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11116"
                           xFract="0.01431404"
                           y3="0.15244"
                           yFract="0.01962966"
                           z3="8.51178"
                           zFract="0.32759539"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19481"
                           xFract="0.2826251"
                           y3="2.29737"
                           yFract="0.29583172"
                           z3="11.32133"
                           zFract="0.43572737"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.73582"
                           xFract="0.22352108"
                           y3="6.27671"
                           yFract="0.80825028"
                           z3="10.94898"
                           zFract="0.42139663"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86798"
                           xFract="0.49807876"
                           y3="4.14048"
                           yFract="0.53316851"
                           z3="10.94867"
                           zFract="0.4213847"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.73867"
                           xFract="0.99650648"
                           y3="4.02383"
                           yFract="0.51814752"
                           z3="11.0036"
                           zFract="0.4234988"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99396"
                           xFract="0.2567617"
                           y3="4.09301"
                           yFract="0.52705581"
                           z3="11.42301"
                           zFract="0.43964076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.356">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00469"
                           xFract="0.2581434"
                           y3="3.99628"
                           yFract="0.51459991"
                           z3="6.78082"
                           zFract="0.26097542"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93453"
                           xFract="0.24910891"
                           y3="0.2075"
                           yFract="0.02671972"
                           z3="7.01028"
                           zFract="0.26980672"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75238"
                           xFract="0.74073244"
                           y3="3.82597"
                           yFract="0.49266914"
                           z3="6.94453"
                           zFract="0.26727618"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77697"
                           xFract="0.74389889"
                           y3="7.69759"
                           yFract="0.99121662"
                           z3="6.99364"
                           zFract="0.26916629"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88908"
                           xFract="0.5007958"
                           y3="2.33124"
                           yFract="0.30019315"
                           z3="9.73376"
                           zFract="0.3746261"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64854"
                           xFract="0.46982153"
                           y3="6.06208"
                           yFract="0.78061243"
                           z3="9.72994"
                           zFract="0.37447907"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17407"
                           xFract="0.02241495"
                           y3="2.11651"
                           yFract="0.27254243"
                           z3="9.88437"
                           zFract="0.38042267"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.0955"
                           xFract="0.01229751"
                           y3="5.83599"
                           yFract="0.75149888"
                           z3="9.63639"
                           zFract="0.37087859"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.78879"
                           xFract="0.23034201"
                           y3="2.15375"
                           yFract="0.27733781"
                           z3="5.45344"
                           zFract="0.20988816"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9151"
                           xFract="0.24660692"
                           y3="5.78655"
                           yFract="0.7451325"
                           z3="5.58669"
                           zFract="0.21501659"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68165"
                           xFract="0.73162456"
                           y3="1.93051"
                           yFract="0.24859126"
                           z3="5.56582"
                           zFract="0.21421336"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79819"
                           xFract="0.74663138"
                           y3="5.9612"
                           yFract="0.76762214"
                           z3="5.64898"
                           zFract="0.21741396"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91464"
                           xFract="0.50408715"
                           y3="3.91466"
                           yFract="0.50408973"
                           z3="5.48778"
                           zFract="0.21120981"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67368"
                           xFract="0.4730588"
                           y3="0.05179"
                           yFract="0.00666898"
                           z3="5.54835"
                           zFract="0.21354099"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.51426"
                           xFract="0.96760926"
                           y3="3.94609"
                           yFract="0.50813696"
                           z3="5.36581"
                           zFract="0.20651551"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14477"
                           xFract="0.01864199"
                           y3="0.11709"
                           yFract="0.01507765"
                           z3="5.6860"
                           zFract="0.21883876"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05804"
                           xFract="0.26501326"
                           y3="2.2275"
                           yFract="0.28683458"
                           z3="8.21205"
                           zFract="0.31605959"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85232"
                           xFract="0.23852275"
                           y3="5.80471"
                           yFract="0.74747096"
                           z3="8.22137"
                           zFract="0.3164183"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.90256"
                           xFract="0.76007108"
                           y3="2.11864"
                           yFract="0.27281671"
                           z3="8.55352"
                           zFract="0.32920185"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7472"
                           xFract="0.74006542"
                           y3="6.2480"
                           yFract="0.8045533"
                           z3="9.36935"
                           zFract="0.36060094"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96416"
                           xFract="0.51046383"
                           y3="4.3300"
                           yFract="0.55757295"
                           z3="8.24443"
                           zFract="0.31730581"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69008"
                           xFract="0.47517062"
                           y3="0.35747"
                           yFract="0.04603132"
                           z3="8.6497"
                           zFract="0.33290356"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66343"
                           xFract="0.98681784"
                           y3="4.02684"
                           yFract="0.51853512"
                           z3="8.17859"
                           zFract="0.31477181"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11506"
                           xFract="0.01481625"
                           y3="0.1658"
                           yFract="0.02135002"
                           z3="8.50985"
                           zFract="0.32752111"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19791"
                           xFract="0.28302429"
                           y3="2.29428"
                           yFract="0.29543383"
                           z3="11.31844"
                           zFract="0.43561614"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.73125"
                           xFract="0.2229326"
                           y3="6.27799"
                           yFract="0.8084151"
                           z3="10.94432"
                           zFract="0.42121728"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87113"
                           xFract="0.49848438"
                           y3="4.14394"
                           yFract="0.53361405"
                           z3="10.94187"
                           zFract="0.42112298"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.74821"
                           xFract="0.99773494"
                           y3="4.01779"
                           yFract="0.51736975"
                           z3="11.00706"
                           zFract="0.42363197"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99215"
                           xFract="0.25652863"
                           y3="4.09305"
                           yFract="0.52706096"
                           z3="11.42087"
                           zFract="0.4395584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.357">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00396"
                           xFract="0.2580494"
                           y3="3.99473"
                           yFract="0.51440032"
                           z3="6.77676"
                           zFract="0.26081916"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93665"
                           xFract="0.24938191"
                           y3="0.20558"
                           yFract="0.02647248"
                           z3="7.01087"
                           zFract="0.26982942"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75254"
                           xFract="0.74075305"
                           y3="3.82661"
                           yFract="0.49275155"
                           z3="6.94273"
                           zFract="0.2672069"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77517"
                           xFract="0.7436671"
                           y3="7.69154"
                           yFract="0.99043756"
                           z3="6.99152"
                           zFract="0.2690847"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88994"
                           xFract="0.50090654"
                           y3="2.32817"
                           yFract="0.29979783"
                           z3="9.73574"
                           zFract="0.3747023"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64701"
                           xFract="0.46962451"
                           y3="6.06603"
                           yFract="0.78112107"
                           z3="9.72845"
                           zFract="0.37442173"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17212"
                           xFract="0.02216385"
                           y3="2.11844"
                           yFract="0.27279096"
                           z3="9.88516"
                           zFract="0.38045307"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09711"
                           xFract="0.01250483"
                           y3="5.83741"
                           yFract="0.75168173"
                           z3="9.63445"
                           zFract="0.37080392"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.79103"
                           xFract="0.23063046"
                           y3="2.15029"
                           yFract="0.27689227"
                           z3="5.44418"
                           zFract="0.20953176"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92398"
                           xFract="0.24775039"
                           y3="5.78508"
                           yFract="0.74494321"
                           z3="5.58399"
                           zFract="0.21491267"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6772"
                           xFract="0.73105153"
                           y3="1.92656"
                           yFract="0.24808262"
                           z3="5.57199"
                           zFract="0.21445082"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7917"
                           xFract="0.74579567"
                           y3="5.95803"
                           yFract="0.76721394"
                           z3="5.64639"
                           zFract="0.21731428"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92034"
                           xFract="0.50482114"
                           y3="3.91297"
                           yFract="0.50387211"
                           z3="5.49399"
                           zFract="0.21144882"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68815"
                           xFract="0.47492209"
                           y3="0.0478"
                           yFract="0.00615519"
                           z3="5.55281"
                           zFract="0.21371264"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5177"
                           xFract="0.96805223"
                           y3="3.9498"
                           yFract="0.5086147"
                           z3="5.36459"
                           zFract="0.20646856"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14289"
                           xFract="0.01839991"
                           y3="0.11519"
                           yFract="0.01483299"
                           z3="5.69201"
                           zFract="0.21907007"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0628"
                           xFract="0.26562621"
                           y3="2.23251"
                           yFract="0.28747972"
                           z3="8.21591"
                           zFract="0.31620815"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85114"
                           xFract="0.23837081"
                           y3="5.80204"
                           yFract="0.74712715"
                           z3="8.21918"
                           zFract="0.31633401"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91019"
                           xFract="0.76105359"
                           y3="2.11398"
                           yFract="0.27221664"
                           z3="8.55143"
                           zFract="0.32912141"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74629"
                           xFract="0.73994823"
                           y3="6.24897"
                           yFract="0.8046782"
                           z3="9.36635"
                           zFract="0.36048548"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96615"
                           xFract="0.51072008"
                           y3="4.32703"
                           yFract="0.5571905"
                           z3="8.23956"
                           zFract="0.31711838"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69693"
                           xFract="0.47605269"
                           y3="0.37399"
                           yFract="0.04815859"
                           z3="8.6643"
                           zFract="0.33346547"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65639"
                           xFract="0.9859113"
                           y3="4.02608"
                           yFract="0.51843725"
                           z3="8.18155"
                           zFract="0.31488573"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11916"
                           xFract="0.0153442"
                           y3="0.17888"
                           yFract="0.02303433"
                           z3="8.50787"
                           zFract="0.32744491"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2012"
                           xFract="0.28344794"
                           y3="2.29008"
                           yFract="0.29489299"
                           z3="11.31495"
                           zFract="0.43548182"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72738"
                           xFract="0.22243426"
                           y3="6.27908"
                           yFract="0.80855546"
                           z3="10.93997"
                           zFract="0.42104986"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87451"
                           xFract="0.49891962"
                           y3="4.14795"
                           yFract="0.53413042"
                           z3="10.93524"
                           zFract="0.42086781"/>
                     <atom elementType="O"
                           id="a48"
                           x3="7.75815"
                           xFract="0.99901491"
                           y3="4.01213"
                           yFract="0.51664091"
                           z3="11.01094"
                           zFract="0.4237813"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99019"
                           xFract="0.25627624"
                           y3="4.09331"
                           yFract="0.52709444"
                           z3="11.41869"
                           zFract="0.43947449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O0Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;;s13s14s15s16s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.358">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00312"
                           xFract="0.25794123"
                           y3="3.99316"
                           yFract="0.51419815"
                           z3="6.77272"
                           zFract="0.26066367"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93871"
                           xFract="0.24964717"
                           y3="0.20362"
                           yFract="0.02622009"
                           z3="7.01144"
                           zFract="0.26985136"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7528"
                           xFract="0.74078653"
                           y3="3.82722"
                           yFract="0.4928301"
                           z3="6.94087"
                           zFract="0.26713531"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77341"
                           xFract="0.74344047"
                           y3="7.68559"
                           yFract="0.98967138"
                           z3="6.98946"
                           zFract="0.26900541"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89077"
                           xFract="0.50101342"
                           y3="2.32511"
                           yFract="0.2994038"
                           z3="9.73767"
                           zFract="0.37477658"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64542"
                           xFract="0.46941976"
                           y3="6.06996"
                           yFract="0.78162713"
                           z3="9.72693"
                           zFract="0.37436323"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17018"
                           xFract="0.02191403"
                           y3="2.1204"
                           yFract="0.27304334"
                           z3="9.88587"
                           zFract="0.3804804"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.09872"
                           xFract="0.01271215"
                           y3="5.83878"
                           yFract="0.75185815"
                           z3="9.63246"
                           zFract="0.37072733"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7938"
                           xFract="0.23098715"
                           y3="2.14659"
                           yFract="0.27641582"
                           z3="5.43486"
                           zFract="0.20917306"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93291"
                           xFract="0.24890031"
                           y3="5.78388"
                           yFract="0.74478869"
                           z3="5.5805"
                           zFract="0.21477835"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67291"
                           xFract="0.73049911"
                           y3="1.92251"
                           yFract="0.2475611"
                           z3="5.57823"
                           zFract="0.21469099"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78498"
                           xFract="0.74493034"
                           y3="5.95412"
                           yFract="0.76671045"
                           z3="5.64338"
                           zFract="0.21719843"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92601"
                           xFract="0.50555126"
                           y3="3.91121"
                           yFract="0.50364547"
                           z3="5.50005"
                           zFract="0.21168205"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.70284"
                           xFract="0.47681372"
                           y3="0.04373"
                           yFract="0.0056311"
                           z3="5.55727"
                           zFract="0.21388429"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52149"
                           xFract="0.96854027"
                           y3="3.95339"
                           yFract="0.50907698"
                           z3="5.36357"
                           zFract="0.2064293"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14059"
                           xFract="0.01810374"
                           y3="0.11306"
                           yFract="0.01455871"
                           z3="5.69754"
                           zFract="0.2192829"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.06767"
                           xFract="0.26625332"
                           y3="2.23769"
                           yFract="0.28814675"
                           z3="8.22029"
                           zFract="0.31637673"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85046"
                           xFract="0.23828324"
                           y3="5.80004"
                           yFract="0.74686961"
                           z3="8.21733"
                           zFract="0.31626281"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91695"
                           xFract="0.76192408"
                           y3="2.1094"
                           yFract="0.27162688"
                           z3="8.54961"
                           zFract="0.32905137"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74522"
                           xFract="0.73981045"
                           y3="6.25028"
                           yFract="0.80484689"
                           z3="9.36322"
                           zFract="0.36036501"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96824"
                           xFract="0.51098921"
                           y3="4.32347"
                           yFract="0.55673208"
                           z3="8.23461"
                           zFract="0.31692787"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70396"
                           xFract="0.47695794"
                           y3="0.38978"
                           yFract="0.05019187"
                           z3="8.67906"
                           zFract="0.33403355"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64931"
                           xFract="0.98499961"
                           y3="4.02558"
                           yFract="0.51837287"
                           z3="8.18443"
                           zFract="0.31499657"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12349"
                           xFract="0.01590177"
                           y3="0.19155"
                           yFract="0.02466584"
                           z3="8.50582"
                           zFract="0.32736601"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20468"
                           xFract="0.28389606"
                           y3="2.28482"
                           yFract="0.29421566"
                           z3="11.31088"
                           zFract="0.43532518"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72422"
                           xFract="0.22202735"
                           y3="6.27998"
                           yFract="0.80867135"
                           z3="10.93594"
                           zFract="0.42089475"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87805"
                           xFract="0.49937547"
                           y3="4.15254"
                           yFract="0.53472147"
                           z3="10.92884"
                           zFract="0.42062149"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00268"
                           xFract="0.0003451"
                           y3="4.00695"
                           yFract="0.51597389"
                           z3="11.01526"
                           zFract="0.42394756"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98808"
                           xFract="0.25600453"
                           y3="4.09378"
                           yFract="0.52715496"
                           z3="11.41646"
                           zFract="0.43938867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.359">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00219"
                           xFract="0.25782147"
                           y3="3.99156"
                           yFract="0.51399212"
                           z3="6.76873"
                           zFract="0.26051011"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94072"
                           xFract="0.249906"
                           y3="0.20163"
                           yFract="0.02596384"
                           z3="7.01201"
                           zFract="0.2698733"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75315"
                           xFract="0.74083159"
                           y3="3.82779"
                           yFract="0.4929035"
                           z3="6.93897"
                           zFract="0.26706219"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77167"
                           xFract="0.74321641"
                           y3="7.67974"
                           yFract="0.98891808"
                           z3="6.98746"
                           zFract="0.26892844"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89156"
                           xFract="0.50111515"
                           y3="2.32206"
                           yFract="0.29901105"
                           z3="9.73957"
                           zFract="0.37484971"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64378"
                           xFract="0.46920858"
                           y3="6.07387"
                           yFract="0.78213062"
                           z3="9.72539"
                           zFract="0.37430396"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16825"
                           xFract="0.02166551"
                           y3="2.12238"
                           yFract="0.27329831"
                           z3="9.8865"
                           zFract="0.38050465"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1003"
                           xFract="0.0129156"
                           y3="5.8401"
                           yFract="0.75202812"
                           z3="9.63043"
                           zFract="0.3706492"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.7971"
                           xFract="0.23141209"
                           y3="2.14262"
                           yFract="0.27590461"
                           z3="5.42554"
                           zFract="0.20881436"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94186"
                           xFract="0.2500528"
                           y3="5.78295"
                           yFract="0.74466893"
                           z3="5.57623"
                           zFract="0.21461401"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66882"
                           xFract="0.72997244"
                           y3="1.91841"
                           yFract="0.24703315"
                           z3="5.58448"
                           zFract="0.21493153"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7781"
                           xFract="0.7440444"
                           y3="5.94946"
                           yFract="0.76611038"
                           z3="5.63995"
                           zFract="0.21706642"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.93158"
                           xFract="0.50626851"
                           y3="3.90936"
                           yFract="0.50340725"
                           z3="5.50591"
                           zFract="0.21190758"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71764"
                           xFract="0.47871951"
                           y3="0.03961"
                           yFract="0.00510057"
                           z3="5.56175"
                           zFract="0.21405671"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.52564"
                           xFract="0.96907466"
                           y3="3.95681"
                           yFract="0.50951737"
                           z3="5.36276"
                           zFract="0.20639813"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1379"
                           xFract="0.01775735"
                           y3="0.1107"
                           yFract="0.01425481"
                           z3="5.70256"
                           zFract="0.21947611"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.07258"
                           xFract="0.26688558"
                           y3="2.24302"
                           yFract="0.28883309"
                           z3="8.22511"
                           zFract="0.31656224"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85029"
                           xFract="0.23826135"
                           y3="5.79874"
                           yFract="0.74670221"
                           z3="8.21582"
                           zFract="0.31620469"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92278"
                           xFract="0.7626748"
                           y3="2.10493"
                           yFract="0.27105128"
                           z3="8.54807"
                           zFract="0.32899209"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74401"
                           xFract="0.73965464"
                           y3="6.25193"
                           yFract="0.80505936"
                           z3="9.35997"
                           zFract="0.36023993"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97043"
                           xFract="0.51127121"
                           y3="4.31938"
                           yFract="0.55620541"
                           z3="8.22961"
                           zFract="0.31673543"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71109"
                           xFract="0.47787607"
                           y3="0.40468"
                           yFract="0.05211054"
                           z3="8.69389"
                           zFract="0.33460431"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64227"
                           xFract="0.98409307"
                           y3="4.0254"
                           yFract="0.51834969"
                           z3="8.18724"
                           zFract="0.31510472"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12808"
                           xFract="0.01649283"
                           y3="0.20372"
                           yFract="0.02623297"
                           z3="8.50368"
                           zFract="0.32728364"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20834"
                           xFract="0.28436735"
                           y3="2.27856"
                           yFract="0.29340957"
                           z3="11.30625"
                           zFract="0.43514698"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72178"
                           xFract="0.22171315"
                           y3="6.28072"
                           yFract="0.80876664"
                           z3="10.93227"
                           zFract="0.4207535"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8817"
                           xFract="0.49984548"
                           y3="4.15774"
                           yFract="0.53539107"
                           z3="10.92271"
                           zFract="0.42038557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01336"
                           xFract="0.00172036"
                           y3="4.00231"
                           yFract="0.51537639"
                           z3="11.02003"
                           zFract="0.42413115"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98584"
                           xFract="0.25571609"
                           y3="4.09444"
                           yFract="0.52723995"
                           z3="11.4142"
                           zFract="0.43930169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.360">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00116"
                           xFract="0.25768884"
                           y3="3.98994"
                           yFract="0.51378351"
                           z3="6.76478"
                           zFract="0.26035809"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94267"
                           xFract="0.2501571"
                           y3="0.19962"
                           yFract="0.02570501"
                           z3="7.01256"
                           zFract="0.26989447"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7536"
                           xFract="0.74088954"
                           y3="3.82831"
                           yFract="0.49297046"
                           z3="6.93703"
                           zFract="0.26698752"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76997"
                           xFract="0.7429975"
                           y3="7.67402"
                           yFract="0.98818151"
                           z3="6.98553"
                           zFract="0.26885416"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89231"
                           xFract="0.50121172"
                           y3="2.31905"
                           yFract="0.29862345"
                           z3="9.74143"
                           zFract="0.37492129"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64211"
                           xFract="0.46899354"
                           y3="6.07772"
                           yFract="0.78262639"
                           z3="9.72383"
                           zFract="0.37424392"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16633"
                           xFract="0.02141827"
                           y3="2.12438"
                           yFract="0.27355585"
                           z3="9.88704"
                           zFract="0.38052543"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10186"
                           xFract="0.01311649"
                           y3="5.84138"
                           yFract="0.75219295"
                           z3="9.62835"
                           zFract="0.37056915"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80094"
                           xFract="0.23190656"
                           y3="2.1384"
                           yFract="0.2753612"
                           z3="5.41627"
                           zFract="0.20845758"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95078"
                           xFract="0.25120142"
                           y3="5.78232"
                           yFract="0.74458781"
                           z3="5.57122"
                           zFract="0.21442119"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66497"
                           xFract="0.72947668"
                           y3="1.91425"
                           yFract="0.24649746"
                           z3="5.59068"
                           zFract="0.21517015"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77113"
                           xFract="0.74314687"
                           y3="5.94409"
                           yFract="0.76541889"
                           z3="5.63608"
                           zFract="0.21691748"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.93701"
                           xFract="0.50696773"
                           y3="3.90743"
                           yFract="0.50315872"
                           z3="5.5115"
                           zFract="0.21212273"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73246"
                           xFract="0.48062788"
                           y3="0.03544"
                           yFract="0.0045636"
                           z3="5.56623"
                           zFract="0.21422914"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53013"
                           xFract="0.96965284"
                           y3="3.96004"
                           yFract="0.5099333"
                           z3="5.36216"
                           zFract="0.20637504"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13485"
                           xFract="0.0173646"
                           y3="0.1081"
                           yFract="0.01392001"
                           z3="5.70704"
                           zFract="0.21964853"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.07751"
                           xFract="0.26752041"
                           y3="2.24847"
                           yFract="0.28953488"
                           z3="8.23029"
                           zFract="0.3167616"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85064"
                           xFract="0.23830642"
                           y3="5.79814"
                           yFract="0.74662495"
                           z3="8.21463"
                           zFract="0.31615889"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92766"
                           xFract="0.7633032"
                           y3="2.1006"
                           yFract="0.2704937"
                           z3="8.54681"
                           zFract="0.3289436"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74269"
                           xFract="0.73948466"
                           y3="6.25391"
                           yFract="0.80531433"
                           z3="9.3566"
                           zFract="0.36011023"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97268"
                           xFract="0.51156095"
                           y3="4.3148"
                           yFract="0.55561565"
                           z3="8.22456"
                           zFract="0.31654107"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71829"
                           xFract="0.47880321"
                           y3="0.41854"
                           yFract="0.05389528"
                           z3="8.70875"
                           zFract="0.33517623"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6353"
                           xFract="0.98319555"
                           y3="4.02556"
                           yFract="0.51837029"
                           z3="8.18997"
                           zFract="0.31520979"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13297"
                           xFract="0.01712251"
                           y3="0.21528"
                           yFract="0.02772155"
                           z3="8.50147"
                           zFract="0.32719859"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21213"
                           xFract="0.28485539"
                           y3="2.27135"
                           yFract="0.29248114"
                           z3="11.30108"
                           zFract="0.434948"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72009"
                           xFract="0.22149553"
                           y3="6.28131"
                           yFract="0.80884262"
                           z3="10.92896"
                           zFract="0.42062611"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88541"
                           xFract="0.50032321"
                           y3="4.16355"
                           yFract="0.53613923"
                           z3="10.91688"
                           zFract="0.42016118"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02435"
                           xFract="0.00313554"
                           y3="3.9983"
                           yFract="0.51486003"
                           z3="11.02523"
                           zFract="0.42433128"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98349"
                           xFract="0.25541348"
                           y3="4.09527"
                           yFract="0.52734683"
                           z3="11.41189"
                           zFract="0.43921278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.361">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="2.00005"
                           xFract="0.25754591"
                           y3="3.98829"
                           yFract="0.51357104"
                           z3="6.7609"
                           zFract="0.26020876"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94455"
                           xFract="0.25039919"
                           y3="0.19761"
                           yFract="0.02544619"
                           z3="7.01309"
                           zFract="0.26991487"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75414"
                           xFract="0.74095908"
                           y3="3.82879"
                           yFract="0.49303227"
                           z3="6.93506"
                           zFract="0.2669117"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76831"
                           xFract="0.74278374"
                           y3="7.66844"
                           yFract="0.98746298"
                           z3="6.98367"
                           zFract="0.26878257"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89304"
                           xFract="0.50130573"
                           y3="2.31609"
                           yFract="0.29824229"
                           z3="9.74325"
                           zFract="0.37499134"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64039"
                           xFract="0.46877205"
                           y3="6.08152"
                           yFract="0.78311571"
                           z3="9.72225"
                           zFract="0.37418311"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16442"
                           xFract="0.02117232"
                           y3="2.12638"
                           yFract="0.27381339"
                           z3="9.88749"
                           zFract="0.38054275"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10339"
                           xFract="0.0133135"
                           y3="5.84259"
                           yFract="0.75234876"
                           z3="9.62622"
                           zFract="0.37048717"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.80528"
                           xFract="0.23246543"
                           y3="2.13392"
                           yFract="0.27478431"
                           z3="5.40714"
                           zFract="0.20810619"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95962"
                           xFract="0.25233975"
                           y3="5.7820"
                           yFract="0.7445466"
                           z3="5.56549"
                           zFract="0.21420066"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66139"
                           xFract="0.72901568"
                           y3="1.91007"
                           yFract="0.24595921"
                           z3="5.59676"
                           zFract="0.21540416"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76413"
                           xFract="0.74224549"
                           y3="5.93802"
                           yFract="0.76463726"
                           z3="5.6318"
                           zFract="0.21675275"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.9422"
                           xFract="0.50763605"
                           y3="3.90541"
                           yFract="0.50289861"
                           z3="5.51675"
                           zFract="0.21232479"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7472"
                           xFract="0.48252595"
                           y3="0.03126"
                           yFract="0.00402534"
                           z3="5.57075"
                           zFract="0.2144031"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.53497"
                           xFract="0.97027608"
                           y3="3.96306"
                           yFract="0.51032218"
                           z3="5.36178"
                           zFract="0.20636041"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13148"
                           xFract="0.01693064"
                           y3="0.10529"
                           yFract="0.01355817"
                           z3="5.71098"
                           zFract="0.21980017"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.08241"
                           xFract="0.26815138"
                           y3="2.25402"
                           yFract="0.29024956"
                           z3="8.23577"
                           zFract="0.31697251"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8515"
                           xFract="0.23841716"
                           y3="5.79827"
                           yFract="0.74664169"
                           z3="8.21375"
                           zFract="0.31612502"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93156"
                           xFract="0.7638054"
                           y3="2.09641"
                           yFract="0.26995416"
                           z3="8.54583"
                           zFract="0.32890588"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74128"
                           xFract="0.7393031"
                           y3="6.25622"
                           yFract="0.80561179"
                           z3="9.35312"
                           zFract="0.35997629"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97496"
                           xFract="0.51185454"
                           y3="4.3098"
                           yFract="0.5549718"
                           z3="8.21949"
                           zFract="0.31634594"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.72548"
                           xFract="0.47972907"
                           y3="0.43119"
                           yFract="0.05552422"
                           z3="8.72354"
                           zFract="0.33574546"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62848"
                           xFract="0.98231734"
                           y3="4.02611"
                           yFract="0.51844111"
                           z3="8.19261"
                           zFract="0.3153114"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13818"
                           xFract="0.0177934"
                           y3="0.22612"
                           yFract="0.02911741"
                           z3="8.49915"
                           zFract="0.3271093"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21607"
                           xFract="0.28536274"
                           y3="2.26329"
                           yFract="0.29144325"
                           z3="11.29541"
                           zFract="0.43472978"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.71915"
                           xFract="0.22137449"
                           y3="6.28177"
                           yFract="0.80890185"
                           z3="10.92604"
                           zFract="0.42051373"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88914"
                           xFract="0.50080352"
                           y3="4.17001"
                           yFract="0.53697108"
                           z3="10.91139"
                           zFract="0.41994989"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0356"
                           xFract="0.0045842"
                           y3="3.99498"
                           yFract="0.51443251"
                           z3="11.03086"
                           zFract="0.42454797"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98106"
                           xFract="0.25510057"
                           y3="4.09626"
                           yFract="0.52747431"
                           z3="11.40956"
                           zFract="0.43912311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.362">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99885"
                           xFract="0.25739138"
                           y3="3.98662"
                           yFract="0.513356"
                           z3="6.75709"
                           zFract="0.26006212"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94636"
                           xFract="0.25063226"
                           y3="0.19559"
                           yFract="0.02518607"
                           z3="7.01362"
                           zFract="0.26993526"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75477"
                           xFract="0.7410402"
                           y3="3.82921"
                           yFract="0.49308635"
                           z3="6.93306"
                           zFract="0.26683473"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7667"
                           xFract="0.74257642"
                           y3="7.66301"
                           yFract="0.98676376"
                           z3="6.98191"
                           zFract="0.26871483"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89374"
                           xFract="0.50139586"
                           y3="2.3132"
                           yFract="0.29787015"
                           z3="9.74503"
                           zFract="0.37505985"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63866"
                           xFract="0.46854928"
                           y3="6.08525"
                           yFract="0.78359602"
                           z3="9.72066"
                           zFract="0.37412191"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16253"
                           xFract="0.02092894"
                           y3="2.12838"
                           yFract="0.27407093"
                           z3="9.88785"
                           zFract="0.3805566"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10487"
                           xFract="0.01350408"
                           y3="5.84375"
                           yFract="0.75249813"
                           z3="9.62407"
                           zFract="0.37040442"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8101"
                           xFract="0.2330861"
                           y3="2.12919"
                           yFract="0.27417523"
                           z3="5.39821"
                           zFract="0.2077625"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96835"
                           xFract="0.25346391"
                           y3="5.78198"
                           yFract="0.74454403"
                           z3="5.55907"
                           zFract="0.21395357"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65811"
                           xFract="0.72859332"
                           y3="1.90589"
                           yFract="0.24542095"
                           z3="5.60268"
                           zFract="0.215632"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75714"
                           xFract="0.74134539"
                           y3="5.93126"
                           yFract="0.76376677"
                           z3="5.62709"
                           zFract="0.21657147"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.9471"
                           xFract="0.50826702"
                           y3="3.9033"
                           yFract="0.5026269"
                           z3="5.52161"
                           zFract="0.21251183"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.76174"
                           xFract="0.48439826"
                           y3="0.02709"
                           yFract="0.00348837"
                           z3="5.57527"
                           zFract="0.21457706"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54018"
                           xFract="0.97094697"
                           y3="3.96585"
                           yFract="0.51068145"
                           z3="5.36161"
                           zFract="0.20635387"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1278"
                           xFract="0.01645677"
                           y3="0.10225"
                           yFract="0.01316671"
                           z3="5.71438"
                           zFract="0.21993103"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.08721"
                           xFract="0.26876948"
                           y3="2.25964"
                           yFract="0.29097324"
                           z3="8.24146"
                           zFract="0.31719151"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85286"
                           xFract="0.23859229"
                           y3="5.79912"
                           yFract="0.74675114"
                           z3="8.21316"
                           zFract="0.31610231"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.9345"
                           xFract="0.76418399"
                           y3="2.09238"
                           yFract="0.26943522"
                           z3="8.54513"
                           zFract="0.32887894"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73982"
                           xFract="0.73911509"
                           y3="6.25885"
                           yFract="0.80595045"
                           z3="9.34953"
                           zFract="0.35983812"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97727"
                           xFract="0.512152"
                           y3="4.30441"
                           yFract="0.55427773"
                           z3="8.21441"
                           zFract="0.31615042"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73261"
                           xFract="0.4806472"
                           y3="0.44249"
                           yFract="0.05697932"
                           z3="8.73813"
                           zFract="0.33630699"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62188"
                           xFract="0.98146746"
                           y3="4.02705"
                           yFract="0.51856216"
                           z3="8.19516"
                           zFract="0.31540954"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14372"
                           xFract="0.01850679"
                           y3="0.23618"
                           yFract="0.03041284"
                           z3="8.49674"
                           zFract="0.32701654"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22014"
                           xFract="0.28588684"
                           y3="2.25449"
                           yFract="0.29031008"
                           z3="11.28927"
                           zFract="0.43449347"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.71895"
                           xFract="0.22134873"
                           y3="6.2821"
                           yFract="0.80894435"
                           z3="10.92351"
                           zFract="0.42041636"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89283"
                           xFract="0.50127868"
                           y3="4.17712"
                           yFract="0.53788663"
                           z3="10.90626"
                           zFract="0.41975245"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04705"
                           xFract="0.00605862"
                           y3="3.99242"
                           yFract="0.51410286"
                           z3="11.03691"
                           zFract="0.42478081"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97856"
                           xFract="0.25477864"
                           y3="4.09738"
                           yFract="0.52761853"
                           z3="11.40719"
                           zFract="0.43903189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.363">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99759"
                           xFract="0.25722913"
                           y3="3.98494"
                           yFract="0.51313966"
                           z3="6.75336"
                           zFract="0.25991856"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94809"
                           xFract="0.25085503"
                           y3="0.19357"
                           yFract="0.02492596"
                           z3="7.01413"
                           zFract="0.26995489"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75547"
                           xFract="0.74113034"
                           y3="3.82957"
                           yFract="0.49313271"
                           z3="6.93106"
                           zFract="0.26675775"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76514"
                           xFract="0.74237554"
                           y3="7.65774"
                           yFract="0.98608514"
                           z3="6.98023"
                           zFract="0.26865017"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89442"
                           xFract="0.50148343"
                           y3="2.31039"
                           yFract="0.29750831"
                           z3="9.74677"
                           zFract="0.37512682"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6369"
                           xFract="0.46832265"
                           y3="6.08889"
                           yFract="0.78406475"
                           z3="9.71905"
                           zFract="0.37405995"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16067"
                           xFract="0.02068943"
                           y3="2.13039"
                           yFract="0.27432975"
                           z3="9.88813"
                           zFract="0.38056738"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10631"
                           xFract="0.01368951"
                           y3="5.84485"
                           yFract="0.75263978"
                           z3="9.62188"
                           zFract="0.37032014"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.81538"
                           xFract="0.233766"
                           y3="2.12424"
                           yFract="0.27353782"
                           z3="5.38955"
                           zFract="0.2074292"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.97693"
                           xFract="0.25456875"
                           y3="5.78228"
                           yFract="0.74458266"
                           z3="5.5520"
                           zFract="0.21368146"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65516"
                           xFract="0.72821345"
                           y3="1.90171"
                           yFract="0.24488269"
                           z3="5.60838"
                           zFract="0.21585138"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75022"
                           xFract="0.7404543"
                           y3="5.92383"
                           yFract="0.76281001"
                           z3="5.62196"
                           zFract="0.21637403"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.95162"
                           xFract="0.50884906"
                           y3="3.90109"
                           yFract="0.50234232"
                           z3="5.52603"
                           zFract="0.21268195"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77596"
                           xFract="0.48622936"
                           y3="0.02293"
                           yFract="0.00295269"
                           z3="5.57981"
                           zFract="0.2147518"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.54576"
                           xFract="0.97166551"
                           y3="3.96837"
                           yFract="0.51100595"
                           z3="5.36165"
                           zFract="0.20635541"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.12386"
                           xFract="0.01594942"
                           y3="0.09897"
                           yFract="0.01274434"
                           z3="5.71722"
                           zFract="0.22004033"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.09188"
                           xFract="0.26937083"
                           y3="2.26531"
                           yFract="0.29170337"
                           z3="8.24728"
                           zFract="0.3174155"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85471"
                           xFract="0.23883051"
                           y3="5.8007"
                           yFract="0.7469546"
                           z3="8.21284"
                           zFract="0.31609"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93644"
                           xFract="0.7644338"
                           y3="2.08853"
                           yFract="0.26893945"
                           z3="8.5447"
                           zFract="0.32886239"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73833"
                           xFract="0.73892323"
                           y3="6.26179"
                           yFract="0.80632903"
                           z3="9.34581"
                           zFract="0.35969495"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97958"
                           xFract="0.51244946"
                           y3="4.2987"
                           yFract="0.55354246"
                           z3="8.20934"
                           zFract="0.31595529"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7396"
                           xFract="0.4815473"
                           y3="0.45227"
                           yFract="0.05823869"
                           z3="8.75244"
                           zFract="0.33685774"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61551"
                           xFract="0.9806472"
                           y3="4.02841"
                           yFract="0.51873728"
                           z3="8.19763"
                           zFract="0.31550461"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14961"
                           xFract="0.01926524"
                           y3="0.24537"
                           yFract="0.03159623"
                           z3="8.49422"
                           zFract="0.32691955"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22429"
                           xFract="0.28642123"
                           y3="2.24506"
                           yFract="0.28909578"
                           z3="11.28272"
                           zFract="0.43424138"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7195"
                           xFract="0.22141956"
                           y3="6.28233"
                           yFract="0.80897396"
                           z3="10.92137"
                           zFract="0.42033399"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89645"
                           xFract="0.50174483"
                           y3="4.18488"
                           yFract="0.53888588"
                           z3="10.90151"
                           zFract="0.41956964"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05865"
                           xFract="0.00755234"
                           y3="3.99066"
                           yFract="0.51387623"
                           z3="11.04333"
                           zFract="0.4250279"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97603"
                           xFract="0.25445286"
                           y3="4.09862"
                           yFract="0.52777821"
                           z3="11.4048"
                           zFract="0.43893991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.364">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99625"
                           xFract="0.25705658"
                           y3="3.98323"
                           yFract="0.51291947"
                           z3="6.74972"
                           zFract="0.25977847"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94974"
                           xFract="0.2510675"
                           y3="0.19156"
                           yFract="0.02466713"
                           z3="7.01462"
                           zFract="0.26997375"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75626"
                           xFract="0.74123207"
                           y3="3.82987"
                           yFract="0.49317134"
                           z3="6.92905"
                           zFract="0.26668039"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76363"
                           xFract="0.7421811"
                           y3="7.65265"
                           yFract="0.9854297"
                           z3="6.97864"
                           zFract="0.26858898"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89508"
                           xFract="0.50156842"
                           y3="2.30769"
                           yFract="0.29716063"
                           z3="9.74848"
                           zFract="0.37519263"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63513"
                           xFract="0.46809472"
                           y3="6.09245"
                           yFract="0.78452317"
                           z3="9.71744"
                           zFract="0.37399798"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15883"
                           xFract="0.0204525"
                           y3="2.13238"
                           yFract="0.27458601"
                           z3="9.88831"
                           zFract="0.38057431"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10769"
                           xFract="0.01386721"
                           y3="5.84589"
                           yFract="0.7527737"
                           z3="9.61966"
                           zFract="0.3702347"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82113"
                           xFract="0.23450643"
                           y3="2.11909"
                           yFract="0.27287466"
                           z3="5.3812"
                           zFract="0.20710783"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.98532"
                           xFract="0.25564913"
                           y3="5.78289"
                           yFract="0.74466121"
                           z3="5.54433"
                           zFract="0.21338627"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6526"
                           xFract="0.7278838"
                           y3="1.89758"
                           yFract="0.24435087"
                           z3="5.61381"
                           zFract="0.21606036"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74338"
                           xFract="0.73957351"
                           y3="5.91579"
                           yFract="0.7617747"
                           z3="5.61641"
                           zFract="0.21616043"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.95572"
                           xFract="0.50937701"
                           y3="3.89877"
                           yFract="0.50204358"
                           z3="5.52994"
                           zFract="0.21283243"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78979"
                           xFract="0.48801025"
                           y3="0.01881"
                           yFract="0.00242216"
                           z3="5.58436"
                           zFract="0.21492691"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.55173"
                           xFract="0.97243426"
                           y3="3.97062"
                           yFract="0.51129568"
                           z3="5.36191"
                           zFract="0.20636541"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11971"
                           xFract="0.01541502"
                           y3="0.09545"
                           yFract="0.01229107"
                           z3="5.71952"
                           zFract="0.22012886"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.09637"
                           xFract="0.26994901"
                           y3="2.27102"
                           yFract="0.29243864"
                           z3="8.25316"
                           zFract="0.31764181"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85703"
                           xFract="0.23912926"
                           y3="5.80301"
                           yFract="0.74725205"
                           z3="8.21277"
                           zFract="0.3160873"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93743"
                           xFract="0.76456128"
                           y3="2.08486"
                           yFract="0.26846687"
                           z3="8.54452"
                           zFract="0.32885546"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73686"
                           xFract="0.73873394"
                           y3="6.26502"
                           yFract="0.80674496"
                           z3="9.34199"
                           zFract="0.35954793"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98185"
                           xFract="0.51274177"
                           y3="4.29271"
                           yFract="0.55277112"
                           z3="8.20431"
                           zFract="0.3157617"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74641"
                           xFract="0.48242422"
                           y3="0.46042"
                           yFract="0.05928816"
                           z3="8.76637"
                           zFract="0.33739387"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60945"
                           xFract="0.97986685"
                           y3="4.03018"
                           yFract="0.51896521"
                           z3="8.20001"
                           zFract="0.31559621"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15585"
                           xFract="0.02006876"
                           y3="0.25361"
                           yFract="0.03265729"
                           z3="8.49157"
                           zFract="0.32681756"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22851"
                           xFract="0.28696464"
                           y3="2.23508"
                           yFract="0.28781066"
                           z3="11.27579"
                           zFract="0.43397466"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72076"
                           xFract="0.22158181"
                           y3="6.28245"
                           yFract="0.80898942"
                           z3="10.91964"
                           zFract="0.42026741"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89993"
                           xFract="0.50219295"
                           y3="4.19328"
                           yFract="0.53996755"
                           z3="10.89716"
                           zFract="0.41940222"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07035"
                           xFract="0.00905895"
                           y3="3.98974"
                           yFract="0.51375776"
                           z3="11.05011"
                           zFract="0.42528885"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97348"
                           xFract="0.25412449"
                           y3="4.09996"
                           yFract="0.52795076"
                           z3="11.40238"
                           zFract="0.43884677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.365">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99485"
                           xFract="0.2568763"
                           y3="3.98151"
                           yFract="0.51269798"
                           z3="6.74617"
                           zFract="0.25964184"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95131"
                           xFract="0.25126967"
                           y3="0.18957"
                           yFract="0.02441088"
                           z3="7.0151"
                           zFract="0.26999223"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75712"
                           xFract="0.74134281"
                           y3="3.8301"
                           yFract="0.49320096"
                           z3="6.92704"
                           zFract="0.26660303"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76219"
                           xFract="0.74199567"
                           y3="7.64773"
                           yFract="0.98479616"
                           z3="6.97715"
                           zFract="0.26853163"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89572"
                           xFract="0.50165083"
                           y3="2.30511"
                           yFract="0.2968284"
                           z3="9.75016"
                           zFract="0.37525729"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63335"
                           xFract="0.46786551"
                           y3="6.0959"
                           yFract="0.78496742"
                           z3="9.71583"
                           zFract="0.37393602"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15701"
                           xFract="0.02021814"
                           y3="2.13437"
                           yFract="0.27484226"
                           z3="9.8884"
                           zFract="0.38057777"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.10901"
                           xFract="0.01403719"
                           y3="5.84687"
                           yFract="0.75289989"
                           z3="9.61741"
                           zFract="0.3701481"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.82733"
                           xFract="0.2353048"
                           y3="2.11373"
                           yFract="0.27218445"
                           z3="5.3732"
                           zFract="0.20679994"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.99348"
                           xFract="0.25669989"
                           y3="5.78378"
                           yFract="0.74477581"
                           z3="5.53612"
                           zFract="0.21307029"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65043"
                           xFract="0.72760437"
                           y3="1.89353"
                           yFract="0.24382935"
                           z3="5.61892"
                           zFract="0.21625703"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73666"
                           xFract="0.73870818"
                           y3="5.90716"
                           yFract="0.76066342"
                           z3="5.61045"
                           zFract="0.21593105"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.95932"
                           xFract="0.50984058"
                           y3="3.89634"
                           yFract="0.50173067"
                           z3="5.53334"
                           zFract="0.21296329"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80312"
                           xFract="0.48972675"
                           y3="0.01474"
                           yFract="0.00189807"
                           z3="5.58894"
                           zFract="0.21510318"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.5581"
                           xFract="0.97325453"
                           y3="3.97257"
                           yFract="0.51154678"
                           z3="5.3624"
                           zFract="0.20638427"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11538"
                           xFract="0.01485745"
                           y3="0.09169"
                           yFract="0.0118069"
                           z3="5.72125"
                           zFract="0.22019544"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10063"
                           xFract="0.27049757"
                           y3="2.27678"
                           yFract="0.29318035"
                           z3="8.2590"
                           zFract="0.31786657"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85981"
                           xFract="0.23948724"
                           y3="5.80602"
                           yFract="0.74763965"
                           z3="8.2129"
                           zFract="0.31609231"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93747"
                           xFract="0.76456643"
                           y3="2.08139"
                           yFract="0.26802004"
                           z3="8.54458"
                           zFract="0.32885777"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73544"
                           xFract="0.73855108"
                           y3="6.26851"
                           yFract="0.80719437"
                           z3="9.33806"
                           zFract="0.35939667"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98409"
                           xFract="0.51303021"
                           y3="4.28651"
                           yFract="0.55197275"
                           z3="8.19933"
                           zFract="0.31557004"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75299"
                           xFract="0.48327152"
                           y3="0.46684"
                           yFract="0.06011486"
                           z3="8.77983"
                           zFract="0.33791191"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60374"
                           xFract="0.97913158"
                           y3="4.03238"
                           yFract="0.5192485"
                           z3="8.20233"
                           zFract="0.3156855"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16245"
                           xFract="0.02091864"
                           y3="0.26086"
                           yFract="0.03359087"
                           z3="8.48879"
                           zFract="0.32671057"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.23277"
                           xFract="0.2875132"
                           y3="2.22462"
                           yFract="0.28646373"
                           z3="11.26853"
                           zFract="0.43369524"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72272"
                           xFract="0.2218342"
                           y3="6.28247"
                           yFract="0.80899199"
                           z3="10.9183"
                           zFract="0.42021584"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90325"
                           xFract="0.50262046"
                           y3="4.20228"
                           yFract="0.54112648"
                           z3="10.89324"
                           zFract="0.41925135"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08206"
                           xFract="0.01056684"
                           y3="3.98969"
                           yFract="0.51375132"
                           z3="11.05719"
                           zFract="0.42556134"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97094"
                           xFract="0.25379742"
                           y3="4.10137"
                           yFract="0.52813232"
                           z3="11.39993"
                           zFract="0.43875247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.366">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9934"
                           xFract="0.25668959"
                           y3="3.97977"
                           yFract="0.51247392"
                           z3="6.74271"
                           zFract="0.25950867"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9528"
                           xFract="0.25146154"
                           y3="0.18759"
                           yFract="0.02415591"
                           z3="7.01557"
                           zFract="0.27001031"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75805"
                           xFract="0.74146257"
                           y3="3.83027"
                           yFract="0.49322285"
                           z3="6.92503"
                           zFract="0.26652567"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76081"
                           xFract="0.74181797"
                           y3="7.64298"
                           yFract="0.9841845"
                           z3="6.97575"
                           zFract="0.26847775"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89635"
                           xFract="0.50173195"
                           y3="2.30266"
                           yFract="0.29651292"
                           z3="9.75182"
                           zFract="0.37532118"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63157"
                           xFract="0.4676363"
                           y3="6.09926"
                           yFract="0.78540009"
                           z3="9.71422"
                           zFract="0.37387405"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15522"
                           xFract="0.01998764"
                           y3="2.13635"
                           yFract="0.27509722"
                           z3="9.8884"
                           zFract="0.38057777"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11027"
                           xFract="0.01419944"
                           y3="5.84778"
                           yFract="0.75301707"
                           z3="9.61515"
                           zFract="0.37006112"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83394"
                           xFract="0.23615597"
                           y3="2.10821"
                           yFract="0.27147364"
                           z3="5.36561"
                           zFract="0.20650782"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.00137"
                           xFract="0.25771588"
                           y3="5.78492"
                           yFract="0.74492261"
                           z3="5.52743"
                           zFract="0.21273583"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64869"
                           xFract="0.72738031"
                           y3="1.88958"
                           yFract="0.24332071"
                           z3="5.62369"
                           zFract="0.21644062"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73011"
                           xFract="0.73786474"
                           y3="5.89801"
                           yFract="0.75948518"
                           z3="5.6041"
                           zFract="0.21568665"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96239"
                           xFract="0.51023591"
                           y3="3.89377"
                           yFract="0.50139973"
                           z3="5.53618"
                           zFract="0.21307259"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81587"
                           xFract="0.49136856"
                           y3="0.01074"
                           yFract="0.00138299"
                           z3="5.59353"
                           zFract="0.21527984"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.56489"
                           xFract="0.97412887"
                           y3="3.9742"
                           yFract="0.51175668"
                           z3="5.36313"
                           zFract="0.20641237"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11092"
                           xFract="0.01428314"
                           y3="0.08769"
                           yFract="0.01129182"
                           z3="5.72242"
                           zFract="0.22024047"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10465"
                           xFract="0.27101522"
                           y3="2.28254"
                           yFract="0.29392207"
                           z3="8.26476"
                           zFract="0.31808826"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86303"
                           xFract="0.23990188"
                           y3="5.80971"
                           yFract="0.74811481"
                           z3="8.21321"
                           zFract="0.31610424"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.9366"
                           xFract="0.7644544"
                           y3="2.07812"
                           yFract="0.26759896"
                           z3="8.5449"
                           zFract="0.32887009"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73413"
                           xFract="0.73838239"
                           y3="6.27227"
                           yFract="0.80767854"
                           z3="9.33401"
                           zFract="0.3592408"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98625"
                           xFract="0.51330835"
                           y3="4.28013"
                           yFract="0.5511512"
                           z3="8.19442"
                           zFract="0.31538106"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75931"
                           xFract="0.48408535"
                           y3="0.47142"
                           yFract="0.06070463"
                           z3="8.79277"
                           zFract="0.33840994"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59842"
                           xFract="0.97844652"
                           y3="4.03501"
                           yFract="0.51958716"
                           z3="8.20459"
                           zFract="0.31577248"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16945"
                           xFract="0.02182003"
                           y3="0.26708"
                           yFract="0.03439182"
                           z3="8.48587"
                           zFract="0.32659818"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.23702"
                           xFract="0.28806047"
                           y3="2.21376"
                           yFract="0.28506529"
                           z3="11.26098"
                           zFract="0.43340466"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72533"
                           xFract="0.22217029"
                           y3="6.28239"
                           yFract="0.80898169"
                           z3="10.91735"
                           zFract="0.42017927"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90635"
                           xFract="0.50301965"
                           y3="4.21185"
                           yFract="0.5423588"
                           z3="10.88976"
                           zFract="0.41911741"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09375"
                           xFract="0.01207216"
                           y3="3.99051"
                           yFract="0.51385691"
                           z3="11.06455"
                           zFract="0.4258446"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96843"
                           xFract="0.25347421"
                           y3="4.10284"
                           yFract="0.52832162"
                           z3="11.39746"
                           zFract="0.43865741"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.367">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9919"
                           xFract="0.25649643"
                           y3="3.97802"
                           yFract="0.51224858"
                           z3="6.73936"
                           zFract="0.25937974"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95421"
                           xFract="0.2516431"
                           y3="0.18564"
                           yFract="0.02390481"
                           z3="7.01602"
                           zFract="0.27002763"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.75904"
                           xFract="0.74159005"
                           y3="3.83036"
                           yFract="0.49323444"
                           z3="6.92303"
                           zFract="0.2664487"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7595"
                           xFract="0.74164928"
                           y3="7.63841"
                           yFract="0.98359602"
                           z3="6.97446"
                           zFract="0.2684281"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89698"
                           xFract="0.50181308"
                           y3="2.30036"
                           yFract="0.29621675"
                           z3="9.75346"
                           zFract="0.3753843"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6298"
                           xFract="0.46740838"
                           y3="6.1025"
                           yFract="0.7858173"
                           z3="9.71261"
                           zFract="0.37381209"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15346"
                           xFract="0.019761"
                           y3="2.13832"
                           yFract="0.2753509"
                           z3="9.88832"
                           zFract="0.38057469"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11147"
                           xFract="0.01435396"
                           y3="5.84864"
                           yFract="0.75312782"
                           z3="9.61286"
                           zFract="0.36997298"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84091"
                           xFract="0.23705349"
                           y3="2.10251"
                           yFract="0.27073965"
                           z3="5.35848"
                           zFract="0.2062334"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.00896"
                           xFract="0.25869324"
                           y3="5.78631"
                           yFract="0.7451016"
                           z3="5.51834"
                           zFract="0.21238598"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64742"
                           xFract="0.72721677"
                           y3="1.88575"
                           yFract="0.24282753"
                           z3="5.6281"
                           zFract="0.21661035"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72377"
                           xFract="0.73704834"
                           y3="5.88839"
                           yFract="0.75824641"
                           z3="5.59739"
                           zFract="0.2154284"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96488"
                           xFract="0.51055654"
                           y3="3.89107"
                           yFract="0.50105205"
                           z3="5.53846"
                           zFract="0.21316035"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82795"
                           xFract="0.4929241"
                           y3="0.0068"
                           yFract="0.00087563"
                           z3="5.59814"
                           zFract="0.21545727"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57209"
                           xFract="0.97505601"
                           y3="3.9755"
                           yFract="0.51192408"
                           z3="5.36412"
                           zFract="0.20645047"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10635"
                           xFract="0.01369466"
                           y3="0.08343"
                           yFract="0.01074326"
                           z3="5.72303"
                           zFract="0.22026395"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10837"
                           xFract="0.27149424"
                           y3="2.28828"
                           yFract="0.29466121"
                           z3="8.27036"
                           zFract="0.31830379"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86666"
                           xFract="0.24036931"
                           y3="5.81407"
                           yFract="0.74867625"
                           z3="8.21365"
                           zFract="0.31612117"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93485"
                           xFract="0.76422906"
                           y3="2.07506"
                           yFract="0.26720492"
                           z3="8.54547"
                           zFract="0.32889203"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73297"
                           xFract="0.73823302"
                           y3="6.27627"
                           yFract="0.80819362"
                           z3="9.32983"
                           zFract="0.35907992"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98834"
                           xFract="0.51357748"
                           y3="4.27362"
                           yFract="0.55031291"
                           z3="8.18961"
                           zFract="0.31519594"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76534"
                           xFract="0.48486183"
                           y3="0.4741"
                           yFract="0.06104973"
                           z3="8.80512"
                           zFract="0.33888525"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59354"
                           xFract="0.97781813"
                           y3="4.03806"
                           yFract="0.51997991"
                           z3="8.20681"
                           zFract="0.31585792"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17685"
                           xFract="0.02277293"
                           y3="0.27226"
                           yFract="0.03505885"
                           z3="8.48281"
                           zFract="0.32648041"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24125"
                           xFract="0.28860517"
                           y3="2.20259"
                           yFract="0.28362693"
                           z3="11.25317"
                           zFract="0.43310408"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.72854"
                           xFract="0.22258364"
                           y3="6.28223"
                           yFract="0.80896109"
                           z3="10.91677"
                           zFract="0.42015695"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90919"
                           xFract="0.50338536"
                           y3="4.22195"
                           yFract="0.54365938"
                           z3="10.88674"
                           zFract="0.41900118"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10535"
                           xFract="0.01356589"
                           y3="3.99217"
                           yFract="0.51407067"
                           z3="11.07215"
                           zFract="0.42613711"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96599"
                           xFract="0.25316001"
                           y3="4.10437"
                           yFract="0.52851863"
                           z3="11.39498"
                           zFract="0.43856196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.368">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.99037"
                           xFract="0.25629942"
                           y3="3.97626"
                           yFract="0.51202194"
                           z3="6.7361"
                           zFract="0.25925427"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95553"
                           xFract="0.25181308"
                           y3="0.1837"
                           yFract="0.023655"
                           z3="7.01645"
                           zFract="0.27004418"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76008"
                           xFract="0.74172397"
                           y3="3.83037"
                           yFract="0.49323573"
                           z3="6.92104"
                           zFract="0.26637211"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75826"
                           xFract="0.74148961"
                           y3="7.63402"
                           yFract="0.98303072"
                           z3="6.97326"
                           zFract="0.26838192"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8976"
                           xFract="0.50189292"
                           y3="2.29821"
                           yFract="0.29593989"
                           z3="9.75508"
                           zFract="0.37544665"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62803"
                           xFract="0.46718046"
                           y3="6.10563"
                           yFract="0.78622035"
                           z3="9.71101"
                           zFract="0.37375051"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15172"
                           xFract="0.01953694"
                           y3="2.14028"
                           yFract="0.27560329"
                           z3="9.88814"
                           zFract="0.38056776"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1126"
                           xFract="0.01449947"
                           y3="5.84945"
                           yFract="0.75323212"
                           z3="9.61057"
                           zFract="0.36988485"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84822"
                           xFract="0.2379948"
                           y3="2.09665"
                           yFract="0.26998506"
                           z3="5.35185"
                           zFract="0.20597823"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.01619"
                           xFract="0.25962425"
                           y3="5.78793"
                           yFract="0.74531021"
                           z3="5.50889"
                           zFract="0.21202228"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64663"
                           xFract="0.72711504"
                           y3="1.88206"
                           yFract="0.24235237"
                           z3="5.63211"
                           zFract="0.21676468"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71768"
                           xFract="0.73626413"
                           y3="5.87834"
                           yFract="0.75695228"
                           z3="5.59038"
                           zFract="0.21515861"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96676"
                           xFract="0.51079863"
                           y3="3.88822"
                           yFract="0.50068505"
                           z3="5.54015"
                           zFract="0.21322539"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.83932"
                           xFract="0.49438821"
                           y3="0.00295"
                           yFract="0.00037987"
                           z3="5.60277"
                           zFract="0.21563546"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.57968"
                           xFract="0.97603338"
                           y3="3.97644"
                           yFract="0.51204512"
                           z3="5.36538"
                           zFract="0.20649896"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1017"
                           xFract="0.01309588"
                           y3="0.07893"
                           yFract="0.0101638"
                           z3="5.72309"
                           zFract="0.22026626"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11178"
                           xFract="0.27193335"
                           y3="2.29399"
                           yFract="0.29539648"
                           z3="8.27575"
                           zFract="0.31851123"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87069"
                           xFract="0.24088825"
                           y3="5.81908"
                           yFract="0.74932138"
                           z3="8.2142"
                           zFract="0.31614234"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.93228"
                           xFract="0.76389812"
                           y3="2.07222"
                           yFract="0.26683922"
                           z3="8.54628"
                           zFract="0.3289232"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73201"
                           xFract="0.7381094"
                           y3="6.28052"
                           yFract="0.80874089"
                           z3="9.32552"
                           zFract="0.35891404"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99034"
                           xFract="0.51383502"
                           y3="4.26703"
                           yFract="0.54946432"
                           z3="8.18488"
                           zFract="0.31501389"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77104"
                           xFract="0.48559582"
                           y3="0.47481"
                           yFract="0.06114116"
                           z3="8.81678"
                           zFract="0.33933402"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58913"
                           xFract="0.97725025"
                           y3="4.04153"
                           yFract="0.52042674"
                           z3="8.2090"
                           zFract="0.31594221"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18465"
                           xFract="0.02377733"
                           y3="0.27639"
                           yFract="0.03559067"
                           z3="8.47962"
                           zFract="0.32635764"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24543"
                           xFract="0.28914342"
                           y3="2.19117"
                           yFract="0.28215638"
                           z3="11.24512"
                           zFract="0.43279425"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.73229"
                           xFract="0.22306652"
                           y3="6.2820"
                           yFract="0.80893147"
                           z3="10.91656"
                           zFract="0.42014887"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91176"
                           xFract="0.50371629"
                           y3="4.23254"
                           yFract="0.54502305"
                           z3="10.88418"
                           zFract="0.41890265"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11678"
                           xFract="0.01503773"
                           y3="3.99467"
                           yFract="0.51439259"
                           z3="11.07996"
                           zFract="0.42643769"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96364"
                           xFract="0.2528574"
                           y3="4.10593"
                           yFract="0.52871951"
                           z3="11.39247"
                           zFract="0.43846536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s9s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s5s10;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.369">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98879"
                           xFract="0.25609596"
                           y3="3.97448"
                           yFract="0.51179273"
                           z3="6.73295"
                           zFract="0.25913304"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95676"
                           xFract="0.25197146"
                           y3="0.18179"
                           yFract="0.02340905"
                           z3="7.01687"
                           zFract="0.27006035"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76118"
                           xFract="0.74186562"
                           y3="3.8303"
                           yFract="0.49322671"
                           z3="6.91906"
                           zFract="0.26629591"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75709"
                           xFract="0.74133895"
                           y3="7.6298"
                           yFract="0.98248732"
                           z3="6.97215"
                           zFract="0.2683392"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89821"
                           xFract="0.50197146"
                           y3="2.29623"
                           yFract="0.29568493"
                           z3="9.7567"
                           zFract="0.37550899"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62628"
                           xFract="0.46695511"
                           y3="6.10864"
                           yFract="0.78660795"
                           z3="9.70941"
                           zFract="0.37368893"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15001"
                           xFract="0.01931675"
                           y3="2.14223"
                           yFract="0.27585439"
                           z3="9.88788"
                           zFract="0.38055776"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11367"
                           xFract="0.01463726"
                           y3="5.85019"
                           yFract="0.75332741"
                           z3="9.60826"
                           zFract="0.36979594"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85584"
                           xFract="0.23897602"
                           y3="2.09062"
                           yFract="0.26920858"
                           z3="5.34576"
                           zFract="0.20574384"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.02303"
                           xFract="0.26050503"
                           y3="5.78976"
                           yFract="0.74554585"
                           z3="5.49916"
                           zFract="0.2116478"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64634"
                           xFract="0.7270777"
                           y3="1.87852"
                           yFract="0.24189652"
                           z3="5.63571"
                           zFract="0.21690324"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71189"
                           xFract="0.73551856"
                           y3="5.8679"
                           yFract="0.75560792"
                           z3="5.58311"
                           zFract="0.2148788"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96798"
                           xFract="0.51095573"
                           y3="3.88521"
                           yFract="0.50029746"
                           z3="5.54124"
                           zFract="0.21326734"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84992"
                           xFract="0.49575317"
                           y3="7.76499"
                           yFract="0.9998957"
                           z3="5.60744"
                           zFract="0.2158152"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.58766"
                           xFract="0.97706096"
                           y3="3.97701"
                           yFract="0.51211852"
                           z3="5.36692"
                           zFract="0.20655824"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09699"
                           xFract="0.01248938"
                           y3="0.07418"
                           yFract="0.00955214"
                           z3="5.7226"
                           zFract="0.2202474"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11485"
                           xFract="0.27232867"
                           y3="2.29965"
                           yFract="0.29612532"
                           z3="8.2809"
                           zFract="0.31870944"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87508"
                           xFract="0.24145355"
                           y3="5.82471"
                           yFract="0.75004636"
                           z3="8.21478"
                           zFract="0.31616466"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92891"
                           xFract="0.76346416"
                           y3="2.06962"
                           yFract="0.26650442"
                           z3="8.54733"
                           zFract="0.32896361"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7313"
                           xFract="0.73801798"
                           y3="6.28501"
                           yFract="0.80931907"
                           z3="9.32107"
                           zFract="0.35874277"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99223"
                           xFract="0.5140784"
                           y3="4.26038"
                           yFract="0.548608"
                           z3="8.18026"
                           zFract="0.31483608"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7764"
                           xFract="0.48628602"
                           y3="0.47352"
                           yFract="0.06097504"
                           z3="8.82772"
                           zFract="0.33975507"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58523"
                           xFract="0.97674805"
                           y3="4.04543"
                           yFract="0.52092894"
                           z3="8.21116"
                           zFract="0.31602534"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19286"
                           xFract="0.02483453"
                           y3="0.27946"
                           yFract="0.03598599"
                           z3="8.4763"
                           zFract="0.32622986"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24952"
                           xFract="0.28967009"
                           y3="2.17958"
                           yFract="0.28066394"
                           z3="11.23689"
                           zFract="0.4324775"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.73652"
                           xFract="0.22361122"
                           y3="6.2817"
                           yFract="0.80889284"
                           z3="10.91668"
                           zFract="0.42015349"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91403"
                           xFract="0.5040086"
                           y3="4.24356"
                           yFract="0.54644209"
                           z3="10.88209"
                           zFract="0.41882221"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12799"
                           xFract="0.01648124"
                           y3="3.99798"
                           yFract="0.51481882"
                           z3="11.08794"
                           zFract="0.42674482"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96141"
                           xFract="0.25257024"
                           y3="4.10753"
                           yFract="0.52892555"
                           z3="11.38994"
                           zFract="0.43836798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.370">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98719"
                           xFract="0.25588993"
                           y3="3.9727"
                           yFract="0.51156352"
                           z3="6.72989"
                           zFract="0.25901526"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95792"
                           xFract="0.25212084"
                           y3="0.17991"
                           yFract="0.02316696"
                           z3="7.01727"
                           zFract="0.27007574"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76233"
                           xFract="0.7420137"
                           y3="3.83016"
                           yFract="0.49320868"
                           z3="6.91709"
                           zFract="0.26622009"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75599"
                           xFract="0.7411973"
                           y3="7.62575"
                           yFract="0.9819658"
                           z3="6.97114"
                           zFract="0.26830032"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89883"
                           xFract="0.5020513"
                           y3="2.29443"
                           yFract="0.29545314"
                           z3="9.75831"
                           zFract="0.37557096"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62454"
                           xFract="0.46673105"
                           y3="6.11153"
                           yFract="0.78698009"
                           z3="9.70783"
                           zFract="0.37362812"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14832"
                           xFract="0.01909913"
                           y3="2.14418"
                           yFract="0.27610549"
                           z3="9.88753"
                           zFract="0.38054429"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11467"
                           xFract="0.01476603"
                           y3="5.85089"
                           yFract="0.75341755"
                           z3="9.60594"
                           zFract="0.36970665"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86371"
                           xFract="0.23998944"
                           y3="2.08443"
                           yFract="0.2684115"
                           z3="5.34024"
                           zFract="0.20553139"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.02943"
                           xFract="0.26132916"
                           y3="5.79177"
                           yFract="0.74580468"
                           z3="5.48922"
                           zFract="0.21126523"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64658"
                           xFract="0.7271086"
                           y3="1.87516"
                           yFract="0.24146385"
                           z3="5.63888"
                           zFract="0.21702524"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7064"
                           xFract="0.73481161"
                           y3="5.85708"
                           yFract="0.75421463"
                           z3="5.57562"
                           zFract="0.21459053"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96852"
                           xFract="0.51102526"
                           y3="3.88204"
                           yFract="0.49988926"
                           z3="5.54172"
                           zFract="0.21328581"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8597"
                           xFract="0.49701254"
                           y3="7.76133"
                           yFract="0.9994244"
                           z3="5.6121"
                           zFract="0.21599455"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.59607"
                           xFract="0.97814391"
                           y3="3.9772"
                           yFract="0.51214299"
                           z3="5.36876"
                           zFract="0.20662905"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09224"
                           xFract="0.01187772"
                           y3="0.06917"
                           yFract="0.008907"
                           z3="5.72156"
                           zFract="0.22020737"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11754"
                           xFract="0.27267506"
                           y3="2.30525"
                           yFract="0.29684643"
                           z3="8.28575"
                           zFract="0.31889611"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87979"
                           xFract="0.24206006"
                           y3="5.83093"
                           yFract="0.7508473"
                           z3="8.21536"
                           zFract="0.31618699"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.92479"
                           xFract="0.76293363"
                           y3="2.06723"
                           yFract="0.26619666"
                           z3="8.54862"
                           zFract="0.32901326"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73088"
                           xFract="0.73796389"
                           y3="6.28972"
                           yFract="0.80992557"
                           z3="9.31649"
                           zFract="0.3585665"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99401"
                           xFract="0.51430761"
                           y3="4.25371"
                           yFract="0.54774911"
                           z3="8.17574"
                           zFract="0.31466212"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78137"
                           xFract="0.48692601"
                           y3="0.47022"
                           yFract="0.0605501"
                           z3="8.83786"
                           zFract="0.34014533"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58184"
                           xFract="0.97631152"
                           y3="4.04975"
                           yFract="0.52148523"
                           z3="8.21331"
                           zFract="0.31610809"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20147"
                           xFract="0.02594324"
                           y3="0.28147"
                           yFract="0.03624482"
                           z3="8.47285"
                           zFract="0.32609708"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2535"
                           xFract="0.2901826"
                           y3="2.16786"
                           yFract="0.27915476"
                           z3="11.22849"
                           zFract="0.43215421"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.74119"
                           xFract="0.22421257"
                           y3="6.28134"
                           yFract="0.80884648"
                           z3="10.91714"
                           zFract="0.42017119"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91599"
                           xFract="0.50426099"
                           y3="4.25499"
                           yFract="0.54791393"
                           z3="10.88048"
                           zFract="0.41876025"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13889"
                           xFract="0.01788483"
                           y3="4.00206"
                           yFract="0.5153442"
                           z3="11.09607"
                           zFract="0.42705772"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95933"
                           xFract="0.2523024"
                           y3="4.10914"
                           yFract="0.52913286"
                           z3="11.3874"
                           zFract="0.43827023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.371">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98556"
                           xFract="0.25568003"
                           y3="3.9709"
                           yFract="0.51133174"
                           z3="6.72693"
                           zFract="0.25890134"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9590"
                           xFract="0.25225991"
                           y3="0.17805"
                           yFract="0.02292745"
                           z3="7.01764"
                           zFract="0.27008998"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76353"
                           xFract="0.74216822"
                           y3="3.82993"
                           yFract="0.49317907"
                           z3="6.91513"
                           zFract="0.26614465"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75497"
                           xFract="0.74106596"
                           y3="7.62187"
                           yFract="0.98146617"
                           z3="6.97022"
                           zFract="0.26826492"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89945"
                           xFract="0.50213114"
                           y3="2.29281"
                           yFract="0.29524453"
                           z3="9.75992"
                           zFract="0.37563292"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62283"
                           xFract="0.46651086"
                           y3="6.11431"
                           yFract="0.78733807"
                           z3="9.70626"
                           zFract="0.3735677"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14666"
                           xFract="0.01888537"
                           y3="2.14613"
                           yFract="0.27635659"
                           z3="9.8871"
                           zFract="0.38052774"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1156"
                           xFract="0.01488578"
                           y3="5.85154"
                           yFract="0.75350125"
                           z3="9.60362"
                           zFract="0.36961736"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8718"
                           xFract="0.24103119"
                           y3="2.07808"
                           yFract="0.26759381"
                           z3="5.33535"
                           zFract="0.20534319"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.03537"
                           xFract="0.26209405"
                           y3="5.79392"
                           yFract="0.74608154"
                           z3="5.47915"
                           zFract="0.21087766"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64734"
                           xFract="0.72720647"
                           y3="1.87197"
                           yFract="0.24105308"
                           z3="5.64161"
                           zFract="0.21713031"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70128"
                           xFract="0.73415231"
                           y3="5.84595"
                           yFract="0.75278143"
                           z3="5.56791"
                           zFract="0.2142938"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96834"
                           xFract="0.51100209"
                           y3="3.87871"
                           yFract="0.49946045"
                           z3="5.54157"
                           zFract="0.21328004"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86864"
                           xFract="0.49816374"
                           y3="7.75777"
                           yFract="0.99896598"
                           z3="5.61675"
                           zFract="0.21617352"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.60488"
                           xFract="0.97927837"
                           y3="3.97699"
                           yFract="0.51211594"
                           z3="5.37089"
                           zFract="0.20671103"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08749"
                           xFract="0.01126606"
                           y3="0.06391"
                           yFract="0.00822967"
                           z3="5.71999"
                           zFract="0.22014694"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11984"
                           xFract="0.27297123"
                           y3="2.31076"
                           yFract="0.29755595"
                           z3="8.29026"
                           zFract="0.31906969"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88475"
                           xFract="0.24269876"
                           y3="5.83772"
                           yFract="0.75172165"
                           z3="8.2159"
                           zFract="0.31620777"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91998"
                           xFract="0.76231425"
                           y3="2.06507"
                           yFract="0.26591851"
                           z3="8.55014"
                           zFract="0.32907176"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73082"
                           xFract="0.73795617"
                           y3="6.29466"
                           yFract="0.81056169"
                           z3="9.31176"
                           zFract="0.35838446"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99564"
                           xFract="0.5145175"
                           y3="4.24705"
                           yFract="0.5468915"
                           z3="8.17132"
                           zFract="0.31449201"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78594"
                           xFract="0.48751449"
                           y3="0.46493"
                           yFract="0.05986891"
                           z3="8.84717"
                           zFract="0.34050364"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5790"
                           xFract="0.97594581"
                           y3="4.0545"
                           yFract="0.52209689"
                           z3="8.21545"
                           zFract="0.31619045"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21046"
                           xFract="0.02710088"
                           y3="0.28244"
                           yFract="0.03636972"
                           z3="8.46927"
                           zFract="0.3259593"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.25735"
                           xFract="0.29067836"
                           y3="2.15609"
                           yFract="0.27763914"
                           z3="11.21994"
                           zFract="0.43182514"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.74622"
                           xFract="0.22486028"
                           y3="6.2809"
                           yFract="0.80878982"
                           z3="10.91792"
                           zFract="0.42020121"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91762"
                           xFract="0.50447089"
                           y3="4.26675"
                           yFract="0.54942826"
                           z3="10.87936"
                           zFract="0.41871714"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14939"
                           xFract="0.01923691"
                           y3="4.00687"
                           yFract="0.51596358"
                           z3="11.1043"
                           zFract="0.42737447"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95744"
                           xFract="0.25205903"
                           y3="4.11077"
                           yFract="0.52934276"
                           z3="11.38484"
                           zFract="0.4381717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.372">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98391"
                           xFract="0.25546756"
                           y3="3.9691"
                           yFract="0.51109995"
                           z3="6.72406"
                           zFract="0.25879088"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9600"
                           xFract="0.25238868"
                           y3="0.17622"
                           yFract="0.0226918"
                           z3="7.0180"
                           zFract="0.27010384"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76476"
                           xFract="0.74232661"
                           y3="3.82961"
                           yFract="0.49313786"
                           z3="6.91317"
                           zFract="0.26606922"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75402"
                           xFract="0.74094362"
                           y3="7.61814"
                           yFract="0.98098586"
                           z3="6.9694"
                           zFract="0.26823336"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90008"
                           xFract="0.50221226"
                           y3="2.29138"
                           yFract="0.29506039"
                           z3="9.76152"
                           zFract="0.3756945"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62114"
                           xFract="0.46629323"
                           y3="6.11697"
                           yFract="0.7876806"
                           z3="9.70471"
                           zFract="0.37350804"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14503"
                           xFract="0.01867547"
                           y3="2.14808"
                           yFract="0.27660769"
                           z3="9.88659"
                           zFract="0.38050811"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11647"
                           xFract="0.01499781"
                           y3="5.85215"
                           yFract="0.7535798"
                           z3="9.6013"
                           zFract="0.36952807"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88005"
                           xFract="0.24209354"
                           y3="2.0716"
                           yFract="0.26675938"
                           z3="5.33113"
                           zFract="0.20518077"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.0408"
                           xFract="0.26279327"
                           y3="5.7962"
                           yFract="0.74637513"
                           z3="5.46902"
                           zFract="0.21048779"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64863"
                           xFract="0.72737258"
                           y3="1.8690"
                           yFract="0.24067063"
                           z3="5.6439"
                           zFract="0.21721845"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69654"
                           xFract="0.73354194"
                           y3="5.83452"
                           yFract="0.75130959"
                           z3="5.56005"
                           zFract="0.21399129"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96744"
                           xFract="0.51088619"
                           y3="3.8752"
                           yFract="0.49900847"
                           z3="5.54081"
                           zFract="0.21325079"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87668"
                           xFract="0.49919905"
                           y3="7.75434"
                           yFract="0.9985243"
                           z3="5.62137"
                           zFract="0.21635133"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.61408"
                           xFract="0.98046306"
                           y3="3.97636"
                           yFract="0.51203482"
                           z3="5.37335"
                           zFract="0.20680571"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08273"
                           xFract="0.01065312"
                           y3="0.05839"
                           yFract="0.00751886"
                           z3="5.7179"
                           zFract="0.22006651"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12172"
                           xFract="0.27321332"
                           y3="2.31618"
                           yFract="0.29825388"
                           z3="8.29439"
                           zFract="0.31922864"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88995"
                           xFract="0.24336836"
                           y3="5.84503"
                           yFract="0.75266296"
                           z3="8.21637"
                           zFract="0.31622586"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.91452"
                           xFract="0.76161117"
                           y3="2.06311"
                           yFract="0.26566613"
                           z3="8.55191"
                           zFract="0.32913989"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73115"
                           xFract="0.73799866"
                           y3="6.2998"
                           yFract="0.81122357"
                           z3="9.30687"
                           zFract="0.35819625"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99714"
                           xFract="0.51471065"
                           y3="4.24042"
                           yFract="0.54603776"
                           z3="8.16702"
                           zFract="0.31432651"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79007"
                           xFract="0.48804631"
                           y3="0.45768"
                           yFract="0.05893533"
                           z3="8.85564"
                           zFract="0.34082963"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57673"
                           xFract="0.97565351"
                           y3="4.05966"
                           yFract="0.52276134"
                           z3="8.21758"
                           zFract="0.31627243"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21984"
                           xFract="0.02830874"
                           y3="0.28241"
                           yFract="0.03636586"
                           z3="8.4656"
                           zFract="0.32581805"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26102"
                           xFract="0.29115094"
                           y3="2.14431"
                           yFract="0.27612223"
                           z3="11.21125"
                           zFract="0.43149069"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.75157"
                           xFract="0.2255492"
                           y3="6.2804"
                           yFract="0.80872544"
                           z3="10.9190"
                           zFract="0.42024278"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91891"
                           xFract="0.504637"
                           y3="4.27881"
                           yFract="0.55098123"
                           z3="10.87871"
                           zFract="0.41869212"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15943"
                           xFract="0.02052976"
                           y3="4.01235"
                           yFract="0.51666924"
                           z3="11.11259"
                           zFract="0.42769353"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95575"
                           xFract="0.25184141"
                           y3="4.11241"
                           yFract="0.52955394"
                           z3="11.38227"
                           zFract="0.43807279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.373">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98225"
                           xFract="0.25525381"
                           y3="3.9673"
                           yFract="0.51086817"
                           z3="6.72129"
                           zFract="0.25868427"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96092"
                           xFract="0.25250715"
                           y3="0.17442"
                           yFract="0.02246002"
                           z3="7.01833"
                           zFract="0.27011654"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76603"
                           xFract="0.74249015"
                           y3="3.82921"
                           yFract="0.49308635"
                           z3="6.91123"
                           zFract="0.26599455"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75316"
                           xFract="0.74083288"
                           y3="7.61457"
                           yFract="0.98052615"
                           z3="6.96866"
                           zFract="0.26820488"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90071"
                           xFract="0.50229339"
                           y3="2.29013"
                           yFract="0.29489943"
                           z3="9.76312"
                           zFract="0.37575608"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61949"
                           xFract="0.46608076"
                           y3="6.11951"
                           yFract="0.78800767"
                           z3="9.70317"
                           zFract="0.37344877"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14343"
                           xFract="0.01846944"
                           y3="2.15003"
                           yFract="0.27685879"
                           z3="9.88598"
                           zFract="0.38048463"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11728"
                           xFract="0.01510211"
                           y3="5.85272"
                           yFract="0.7536532"
                           z3="9.59898"
                           zFract="0.36943878"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88842"
                           xFract="0.24317134"
                           y3="2.06499"
                           yFract="0.26590821"
                           z3="5.32762"
                           zFract="0.20504568"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.04568"
                           xFract="0.26342167"
                           y3="5.7986"
                           yFract="0.74668418"
                           z3="5.45889"
                           zFract="0.21009791"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65047"
                           xFract="0.72760952"
                           y3="1.86627"
                           yFract="0.24031909"
                           z3="5.64574"
                           zFract="0.21728926"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69225"
                           xFract="0.73298952"
                           y3="5.82286"
                           yFract="0.74980813"
                           z3="5.5521"
                           zFract="0.21368531"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.9658"
                           xFract="0.51067501"
                           y3="3.87152"
                           yFract="0.4985346"
                           z3="5.53945"
                           zFract="0.21319845"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88378"
                           xFract="0.50011332"
                           y3="7.75102"
                           yFract="0.99809678"
                           z3="5.62596"
                           zFract="0.21652798"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.62369"
                           xFract="0.98170053"
                           y3="3.97532"
                           yFract="0.5119009"
                           z3="5.37615"
                           zFract="0.20691347"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07798"
                           xFract="0.01004146"
                           y3="0.05264"
                           yFract="0.00677844"
                           z3="5.71528"
                           zFract="0.21996567"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12317"
                           xFract="0.27340004"
                           y3="2.3215"
                           yFract="0.29893894"
                           z3="8.29813"
                           zFract="0.31937258"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89536"
                           xFract="0.244065"
                           y3="5.85282"
                           yFract="0.75366607"
                           z3="8.21673"
                           zFract="0.31623971"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.90846"
                           xFract="0.76083082"
                           y3="2.06137"
                           yFract="0.26544207"
                           z3="8.55391"
                           zFract="0.32921686"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73195"
                           xFract="0.73810168"
                           y3="6.30512"
                           yFract="0.81190862"
                           z3="9.30183"
                           zFract="0.35800228"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9985"
                           xFract="0.51488578"
                           y3="4.23384"
                           yFract="0.54519045"
                           z3="8.16284"
                           zFract="0.31416563"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79375"
                           xFract="0.48852018"
                           y3="0.44852"
                           yFract="0.0577558"
                           z3="8.86325"
                           zFract="0.34112252"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57504"
                           xFract="0.97543589"
                           y3="4.06521"
                           yFract="0.52347601"
                           z3="8.21972"
                           zFract="0.31635479"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22959"
                           xFract="0.02956424"
                           y3="0.2814"
                           yFract="0.0362358"
                           z3="8.46188"
                           zFract="0.32567487"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26449"
                           xFract="0.29159777"
                           y3="2.13258"
                           yFract="0.27461176"
                           z3="11.20244"
                           zFract="0.43115162"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.75719"
                           xFract="0.22627289"
                           y3="6.27981"
                           yFract="0.80864946"
                           z3="10.92036"
                           zFract="0.42029512"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91983"
                           xFract="0.50475547"
                           y3="4.29108"
                           yFract="0.55256123"
                           z3="10.87857"
                           zFract="0.41868674"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16884"
                           xFract="0.02174148"
                           y3="4.01845"
                           yFract="0.51745474"
                           z3="11.12089"
                           zFract="0.42801298"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95431"
                           xFract="0.25165598"
                           y3="4.11407"
                           yFract="0.5297677"
                           z3="11.37969"
                           zFract="0.43797349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.374">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.98058"
                           xFract="0.25503876"
                           y3="3.96549"
                           yFract="0.51063509"
                           z3="6.7186"
                           zFract="0.25858074"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96177"
                           xFract="0.2526166"
                           y3="0.17263"
                           yFract="0.02222952"
                           z3="7.01863"
                           zFract="0.27012809"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76732"
                           xFract="0.74265626"
                           y3="3.82872"
                           yFract="0.49302326"
                           z3="6.90929"
                           zFract="0.26591988"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75237"
                           xFract="0.74073115"
                           y3="7.61114"
                           yFract="0.98008447"
                           z3="6.96801"
                           zFract="0.26817986"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90135"
                           xFract="0.5023758"
                           y3="2.28908"
                           yFract="0.29476422"
                           z3="9.76471"
                           zFract="0.37581728"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61787"
                           xFract="0.46587216"
                           y3="6.12193"
                           yFract="0.7883193"
                           z3="9.70165"
                           zFract="0.37339027"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14185"
                           xFract="0.01826599"
                           y3="2.15198"
                           yFract="0.27710989"
                           z3="9.8853"
                           zFract="0.38045846"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11803"
                           xFract="0.01519869"
                           y3="5.85325"
                           yFract="0.75372145"
                           z3="9.59667"
                           zFract="0.36934987"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89688"
                           xFract="0.24426073"
                           y3="2.05823"
                           yFract="0.26503773"
                           z3="5.32484"
                           zFract="0.20493869"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.04998"
                           xFract="0.26397538"
                           y3="5.80108"
                           yFract="0.74700353"
                           z3="5.44883"
                           zFract="0.20971073"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65288"
                           xFract="0.72791985"
                           y3="1.8638"
                           yFract="0.24000103"
                           z3="5.64713"
                           zFract="0.21734276"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68842"
                           xFract="0.73249633"
                           y3="5.81099"
                           yFract="0.74827964"
                           z3="5.54409"
                           zFract="0.21337703"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96342"
                           xFract="0.51036854"
                           y3="3.86766"
                           yFract="0.49803755"
                           z3="5.5375"
                           zFract="0.2131234"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88991"
                           xFract="0.50090268"
                           y3="7.74781"
                           yFract="0.99768343"
                           z3="5.63051"
                           zFract="0.2167031"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.63372"
                           xFract="0.98299209"
                           y3="3.97384"
                           yFract="0.51171032"
                           z3="5.37929"
                           zFract="0.20703432"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07326"
                           xFract="0.00943367"
                           y3="0.04665"
                           yFract="0.00600711"
                           z3="5.71213"
                           zFract="0.21984443"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12418"
                           xFract="0.27353009"
                           y3="2.32672"
                           yFract="0.29961112"
                           z3="8.30146"
                           zFract="0.31950074"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90092"
                           xFract="0.24478096"
                           y3="5.86104"
                           yFract="0.75472456"
                           z3="8.21692"
                           zFract="0.31624703"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.90184"
                           xFract="0.75997837"
                           y3="2.05984"
                           yFract="0.26524505"
                           z3="8.55614"
                           zFract="0.32930269"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73324"
                           xFract="0.73826779"
                           y3="6.3106"
                           yFract="0.81261428"
                           z3="9.29665"
                           zFract="0.35780291"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99974"
                           xFract="0.51504546"
                           y3="4.2273"
                           yFract="0.5443483"
                           z3="8.15876"
                           zFract="0.31400861"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79698"
                           xFract="0.4889361"
                           y3="0.43758"
                           yFract="0.05634706"
                           z3="8.86997"
                           zFract="0.34138116"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57392"
                           xFract="0.97529166"
                           y3="4.07112"
                           yFract="0.52423704"
                           z3="8.22186"
                           zFract="0.31643715"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23967"
                           xFract="0.03086224"
                           y3="0.27944"
                           yFract="0.03598341"
                           z3="8.45812"
                           zFract="0.32553016"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26775"
                           xFract="0.29201756"
                           y3="2.12091"
                           yFract="0.27310902"
                           z3="11.19354"
                           zFract="0.43080908"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.76303"
                           xFract="0.2270249"
                           y3="6.27913"
                           yFract="0.8085619"
                           z3="10.92199"
                           zFract="0.42035785"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92037"
                           xFract="0.504825"
                           y3="4.30349"
                           yFract="0.55415926"
                           z3="10.87893"
                           zFract="0.41870059"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.17753"
                           xFract="0.02286049"
                           y3="4.0251"
                           yFract="0.51831106"
                           z3="11.12914"
                           zFract="0.4283305"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95315"
                           xFract="0.25150661"
                           y3="4.11574"
                           yFract="0.52998274"
                           z3="11.37709"
                           zFract="0.43787342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.375">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9789"
                           xFract="0.25482243"
                           y3="3.96368"
                           yFract="0.51040202"
                           z3="6.71601"
                           zFract="0.25848106"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96255"
                           xFract="0.25271704"
                           y3="0.17088"
                           yFract="0.02200417"
                           z3="7.01891"
                           zFract="0.27013886"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76865"
                           xFract="0.74282753"
                           y3="3.82815"
                           yFract="0.49294986"
                           z3="6.90736"
                           zFract="0.2658456"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75166"
                           xFract="0.74063973"
                           y3="7.60786"
                           yFract="0.97966211"
                           z3="6.96745"
                           zFract="0.26815831"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90199"
                           xFract="0.50245821"
                           y3="2.28822"
                           yFract="0.29465348"
                           z3="9.7663"
                           zFract="0.37587847"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61629"
                           xFract="0.4656687"
                           y3="6.12424"
                           yFract="0.78861676"
                           z3="9.70016"
                           zFract="0.37333292"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1403"
                           xFract="0.01806639"
                           y3="2.15395"
                           yFract="0.27736357"
                           z3="9.88453"
                           zFract="0.38042883"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11871"
                           xFract="0.01528626"
                           y3="5.85376"
                           yFract="0.75378712"
                           z3="9.59436"
                           zFract="0.36926097"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90538"
                           xFract="0.24535528"
                           y3="2.05133"
                           yFract="0.26414922"
                           z3="5.32282"
                           zFract="0.20486095"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05365"
                           xFract="0.26444796"
                           y3="5.80363"
                           yFract="0.74733189"
                           z3="5.43889"
                           zFract="0.20932817"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65587"
                           xFract="0.72830488"
                           y3="1.86162"
                           yFract="0.23972031"
                           z3="5.64807"
                           zFract="0.21737894"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68509"
                           xFract="0.73206753"
                           y3="5.79893"
                           yFract="0.74672667"
                           z3="5.53608"
                           zFract="0.21306875"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.96028"
                           xFract="0.5099642"
                           y3="3.86361"
                           yFract="0.49751603"
                           z3="5.53499"
                           zFract="0.21302679"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89504"
                           xFract="0.50156326"
                           y3="7.74472"
                           yFract="0.99728553"
                           z3="5.63505"
                           zFract="0.21687783"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.64419"
                           xFract="0.98434031"
                           y3="3.97192"
                           yFract="0.51146308"
                           z3="5.3828"
                           zFract="0.20716941"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06857"
                           xFract="0.00882974"
                           y3="0.04041"
                           yFract="0.00520358"
                           z3="5.70846"
                           zFract="0.21970319"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12474"
                           xFract="0.2736022"
                           y3="2.33182"
                           yFract="0.30026784"
                           z3="8.30439"
                           zFract="0.31961351"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90663"
                           xFract="0.24551624"
                           y3="5.86964"
                           yFract="0.75583198"
                           z3="8.21694"
                           zFract="0.3162478"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8947"
                           xFract="0.75905895"
                           y3="2.05849"
                           yFract="0.26507121"
                           z3="8.5586"
                           zFract="0.32939737"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73509"
                           xFract="0.73850601"
                           y3="6.31623"
                           yFract="0.81333926"
                           z3="9.29131"
                           zFract="0.35759739"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00085"
                           xFract="0.51518839"
                           y3="4.22083"
                           yFract="0.54351516"
                           z3="8.15479"
                           zFract="0.31385581"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79972"
                           xFract="0.48928893"
                           y3="0.42497"
                           yFract="0.05472327"
                           z3="8.87579"
                           zFract="0.34160515"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.5734"
                           xFract="0.9752247"
                           y3="4.07735"
                           yFract="0.52503927"
                           z3="8.22401"
                           zFract="0.3165199"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25003"
                           xFract="0.0321963"
                           y3="0.27658"
                           yFract="0.03561513"
                           z3="8.45436"
                           zFract="0.32538545"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27075"
                           xFract="0.29240387"
                           y3="2.10936"
                           yFract="0.27162173"
                           z3="11.18454"
                           zFract="0.43046269"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.76904"
                           xFract="0.22779881"
                           y3="6.27837"
                           yFract="0.80846403"
                           z3="10.92387"
                           zFract="0.42043021"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9205"
                           xFract="0.50484174"
                           y3="4.31594"
                           yFract="0.55576245"
                           z3="10.87979"
                           zFract="0.41873369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.18539"
                           xFract="0.02387262"
                           y3="4.03223"
                           yFract="0.51922918"
                           z3="11.13729"
                           zFract="0.42864417"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95229"
                           xFract="0.25139586"
                           y3="4.11742"
                           yFract="0.53019908"
                           z3="11.37448"
                           zFract="0.43777297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.376">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97723"
                           xFract="0.25460738"
                           y3="3.96187"
                           yFract="0.51016895"
                           z3="6.71349"
                           zFract="0.25838407"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96326"
                           xFract="0.25280847"
                           y3="0.16914"
                           yFract="0.02178011"
                           z3="7.01915"
                           zFract="0.2701481"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.76999"
                           xFract="0.74300008"
                           y3="3.82748"
                           yFract="0.49286358"
                           z3="6.90543"
                           zFract="0.26577132"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75103"
                           xFract="0.7405586"
                           y3="7.60472"
                           yFract="0.97925777"
                           z3="6.96697"
                           zFract="0.26813983"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90264"
                           xFract="0.50254191"
                           y3="2.28754"
                           yFract="0.29456592"
                           z3="9.76788"
                           zFract="0.37593928"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61475"
                           xFract="0.4654704"
                           y3="6.12642"
                           yFract="0.78889747"
                           z3="9.69869"
                           zFract="0.37327635"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13878"
                           xFract="0.01787066"
                           y3="2.15593"
                           yFract="0.27761853"
                           z3="9.88369"
                           zFract="0.3803965"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11935"
                           xFract="0.01536867"
                           y3="5.85424"
                           yFract="0.75384893"
                           z3="9.59207"
                           zFract="0.36917283"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91385"
                           xFract="0.24644596"
                           y3="2.04431"
                           yFract="0.26324525"
                           z3="5.32158"
                           zFract="0.20481322"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05666"
                           xFract="0.26483556"
                           y3="5.80622"
                           yFract="0.7476654"
                           z3="5.42915"
                           zFract="0.2089533"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65946"
                           xFract="0.72876716"
                           y3="1.85973"
                           yFract="0.23947694"
                           z3="5.64857"
                           zFract="0.21739818"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68229"
                           xFract="0.73170697"
                           y3="5.78673"
                           yFract="0.74515568"
                           z3="5.52809"
                           zFract="0.21276123"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.95639"
                           xFract="0.50946329"
                           y3="3.85938"
                           yFract="0.49697134"
                           z3="5.53191"
                           zFract="0.21290825"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89917"
                           xFract="0.50209508"
                           y3="7.74174"
                           yFract="0.9969018"
                           z3="5.63957"
                           zFract="0.2170518"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.65507"
                           xFract="0.98574133"
                           y3="3.96955"
                           yFract="0.5111579"
                           z3="5.38668"
                           zFract="0.20731874"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06393"
                           xFract="0.00823225"
                           y3="0.03393"
                           yFract="0.00436916"
                           z3="5.70426"
                           zFract="0.21954154"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12485"
                           xFract="0.27361637"
                           y3="2.33679"
                           yFract="0.30090783"
                           z3="8.30689"
                           zFract="0.31970973"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91245"
                           xFract="0.24626568"
                           y3="5.8786"
                           yFract="0.75698576"
                           z3="8.21673"
                           zFract="0.31623971"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.88712"
                           xFract="0.75808288"
                           y3="2.05733"
                           yFract="0.26492184"
                           z3="8.56128"
                           zFract="0.32950051"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73754"
                           xFract="0.7388215"
                           y3="6.3220"
                           yFract="0.81408226"
                           z3="9.28584"
                           zFract="0.35738687"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00183"
                           xFract="0.51531458"
                           y3="4.21444"
                           yFract="0.54269232"
                           z3="8.15093"
                           zFract="0.31370725"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80198"
                           xFract="0.48957995"
                           y3="0.41084"
                           yFract="0.05290376"
                           z3="8.88069"
                           zFract="0.34179374"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57345"
                           xFract="0.97523114"
                           y3="4.08388"
                           yFract="0.52588014"
                           z3="8.22615"
                           zFract="0.31660226"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.26063"
                           xFract="0.03356126"
                           y3="0.27287"
                           yFract="0.0351374"
                           z3="8.45063"
                           zFract="0.32524189"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2735"
                           xFract="0.29275799"
                           y3="2.09795"
                           yFract="0.27015246"
                           z3="11.17548"
                           zFract="0.430114"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.77516"
                           xFract="0.22858688"
                           y3="6.27753"
                           yFract="0.80835587"
                           z3="10.9260"
                           zFract="0.42051219"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92021"
                           xFract="0.5048044"
                           y3="4.32832"
                           yFract="0.55735661"
                           z3="10.88115"
                           zFract="0.41878603"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.19231"
                           xFract="0.02476371"
                           y3="4.03978"
                           yFract="0.5202014"
                           z3="11.14529"
                           zFract="0.42895207"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95178"
                           xFract="0.25133019"
                           y3="4.11912"
                           yFract="0.53041799"
                           z3="11.37187"
                           zFract="0.43767252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.377">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97555"
                           xFract="0.25439105"
                           y3="3.96006"
                           yFract="0.50993587"
                           z3="6.71106"
                           zFract="0.25829055"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96391"
                           xFract="0.25289217"
                           y3="0.16743"
                           yFract="0.02155992"
                           z3="7.01936"
                           zFract="0.27015618"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77135"
                           xFract="0.7431752"
                           y3="3.82672"
                           yFract="0.49276572"
                           z3="6.9035"
                           zFract="0.26569704"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75048"
                           xFract="0.74048778"
                           y3="7.60171"
                           yFract="0.97887017"
                           z3="6.96658"
                           zFract="0.26812482"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.9033"
                           xFract="0.5026269"
                           y3="2.28704"
                           yFract="0.29450153"
                           z3="9.76944"
                           zFract="0.37599932"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61326"
                           xFract="0.46527853"
                           y3="6.12848"
                           yFract="0.78916274"
                           z3="9.69724"
                           zFract="0.37322054"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13729"
                           xFract="0.0176788"
                           y3="2.15792"
                           yFract="0.27787478"
                           z3="9.88276"
                           zFract="0.3803607"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.11992"
                           xFract="0.01544207"
                           y3="5.8547"
                           yFract="0.75390816"
                           z3="9.58979"
                           zFract="0.36908508"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92222"
                           xFract="0.24752376"
                           y3="2.03717"
                           yFract="0.26232584"
                           z3="5.32116"
                           zFract="0.20479706"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05896"
                           xFract="0.26513173"
                           y3="5.80883"
                           yFract="0.74800149"
                           z3="5.41967"
                           zFract="0.20858844"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66363"
                           xFract="0.72930413"
                           y3="1.85818"
                           yFract="0.23927734"
                           z3="5.64864"
                           zFract="0.21740088"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68005"
                           xFract="0.73141853"
                           y3="5.77441"
                           yFract="0.74356924"
                           z3="5.52021"
                           zFract="0.21245795"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.95175"
                           xFract="0.5088658"
                           y3="3.85496"
                           yFract="0.49640217"
                           z3="5.5283"
                           zFract="0.21276931"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90231"
                           xFract="0.50249942"
                           y3="7.73888"
                           yFract="0.99653352"
                           z3="5.64409"
                           zFract="0.21722576"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.66633"
                           xFract="0.98719127"
                           y3="3.96674"
                           yFract="0.51079605"
                           z3="5.39093"
                           zFract="0.20748232"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05935"
                           xFract="0.00764248"
                           y3="0.02721"
                           yFract="0.00350382"
                           z3="5.69954"
                           zFract="0.21935988"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12449"
                           xFract="0.27357001"
                           y3="2.34163"
                           yFract="0.30153107"
                           z3="8.30897"
                           zFract="0.31978978"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91834"
                           xFract="0.24702413"
                           y3="5.88786"
                           yFract="0.75817817"
                           z3="8.21623"
                           zFract="0.31622047"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.87912"
                           xFract="0.75705272"
                           y3="2.05633"
                           yFract="0.26479307"
                           z3="8.5642"
                           zFract="0.32961289"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74063"
                           xFract="0.7392194"
                           y3="6.32789"
                           yFract="0.81484071"
                           z3="9.28023"
                           zFract="0.35717095"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00268"
                           xFract="0.51542404"
                           y3="4.20814"
                           yFract="0.54188107"
                           z3="8.14719"
                           zFract="0.31356331"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80372"
                           xFract="0.48980401"
                           y3="0.39539"
                           yFract="0.05091427"
                           z3="8.88467"
                           zFract="0.34194692"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57406"
                           xFract="0.97530969"
                           y3="4.09066"
                           yFract="0.5267532"
                           z3="8.22829"
                           zFract="0.31668463"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.27142"
                           xFract="0.03495068"
                           y3="0.26838"
                           yFract="0.03455922"
                           z3="8.44696"
                           zFract="0.32510064"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27595"
                           xFract="0.29307348"
                           y3="2.08672"
                           yFract="0.26870638"
                           z3="11.16641"
                           zFract="0.42976492"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78133"
                           xFract="0.22938139"
                           y3="6.27663"
                           yFract="0.80823998"
                           z3="10.92836"
                           zFract="0.42060302"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91951"
                           xFract="0.50471426"
                           y3="4.34055"
                           yFract="0.55893147"
                           z3="10.88301"
                           zFract="0.41885762"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1982"
                           xFract="0.02552216"
                           y3="4.04768"
                           yFract="0.52121868"
                           z3="11.1531"
                           zFract="0.42925265"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95163"
                           xFract="0.25131088"
                           y3="4.12083"
                           yFract="0.53063818"
                           z3="11.36925"
                           zFract="0.43757168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.378">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97389"
                           xFract="0.25417729"
                           y3="3.95825"
                           yFract="0.5097028"
                           z3="6.70871"
                           zFract="0.2582001"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9645"
                           xFract="0.25296814"
                           y3="0.16574"
                           yFract="0.0213423"
                           z3="7.01954"
                           zFract="0.27016311"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77272"
                           xFract="0.74335162"
                           y3="3.82587"
                           yFract="0.49265626"
                           z3="6.90156"
                           zFract="0.26562238"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75002"
                           xFract="0.74042855"
                           y3="7.59883"
                           yFract="0.97849932"
                           z3="6.96627"
                           zFract="0.26811289"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90396"
                           xFract="0.50271189"
                           y3="2.28673"
                           yFract="0.29446161"
                           z3="9.77098"
                           zFract="0.37605859"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61183"
                           xFract="0.46509439"
                           y3="6.13041"
                           yFract="0.78941126"
                           z3="9.69582"
                           zFract="0.37316589"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13584"
                           xFract="0.01749208"
                           y3="2.15992"
                           yFract="0.27813232"
                           z3="9.88175"
                           zFract="0.38032183"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12045"
                           xFract="0.01551031"
                           y3="5.85514"
                           yFract="0.75396482"
                           z3="9.58753"
                           zFract="0.3689981"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93043"
                           xFract="0.24858096"
                           y3="2.02993"
                           yFract="0.26139355"
                           z3="5.32157"
                           zFract="0.20481284"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.06055"
                           xFract="0.26533648"
                           y3="5.81145"
                           yFract="0.74833887"
                           z3="5.41052"
                           zFract="0.20823628"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66842"
                           xFract="0.72992094"
                           y3="1.85697"
                           yFract="0.23912153"
                           z3="5.6483"
                           zFract="0.21738779"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6784"
                           xFract="0.73120606"
                           y3="5.7620"
                           yFract="0.74197121"
                           z3="5.51245"
                           zFract="0.21215929"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.94636"
                           xFract="0.50817173"
                           y3="3.85034"
                           yFract="0.49580726"
                           z3="5.52417"
                           zFract="0.21261036"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90445"
                           xFract="0.50277499"
                           y3="7.73613"
                           yFract="0.9961794"
                           z3="5.64859"
                           zFract="0.21739895"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.67797"
                           xFract="0.98869015"
                           y3="3.96346"
                           yFract="0.51037369"
                           z3="5.39554"
                           zFract="0.20765974"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05485"
                           xFract="0.00706302"
                           y3="0.02026"
                           yFract="0.00260887"
                           z3="5.69431"
                           zFract="0.21915859"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12368"
                           xFract="0.27346571"
                           y3="2.34627"
                           yFract="0.30212856"
                           z3="8.31061"
                           zFract="0.3198529"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92426"
                           xFract="0.24778645"
                           y3="5.89733"
                           yFract="0.75939762"
                           z3="8.21542"
                           zFract="0.3161893"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.87078"
                           xFract="0.75597878"
                           y3="2.05547"
                           yFract="0.26468233"
                           z3="8.56733"
                           zFract="0.32973336"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74438"
                           xFract="0.73970228"
                           y3="6.33389"
                           yFract="0.81561333"
                           z3="9.27447"
                           zFract="0.35694927"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00343"
                           xFract="0.51552062"
                           y3="4.20194"
                           yFract="0.5410827"
                           z3="8.14357"
                           zFract="0.31342398"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80496"
                           xFract="0.48996369"
                           y3="0.37879"
                           yFract="0.04877669"
                           z3="8.88772"
                           zFract="0.3420643"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57523"
                           xFract="0.97546035"
                           y3="4.09766"
                           yFract="0.52765459"
                           z3="8.23043"
                           zFract="0.31676699"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.28234"
                           xFract="0.03635685"
                           y3="0.26314"
                           yFract="0.03388447"
                           z3="8.44342"
                           zFract="0.3249644"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27809"
                           xFract="0.29334904"
                           y3="2.07568"
                           yFract="0.26728476"
                           z3="11.15733"
                           zFract="0.42941545"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78748"
                           xFract="0.23017332"
                           y3="6.27564"
                           yFract="0.80811249"
                           z3="10.93093"
                           zFract="0.42070193"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91839"
                           xFract="0.50457004"
                           y3="4.35254"
                           yFract="0.56047542"
                           z3="10.88538"
                           zFract="0.41894883"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20297"
                           xFract="0.02613639"
                           y3="4.05586"
                           yFract="0.52227201"
                           z3="11.16069"
                           zFract="0.42954477"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95187"
                           xFract="0.25134178"
                           y3="4.12258"
                           yFract="0.53086353"
                           z3="11.36663"
                           zFract="0.43747085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.379">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.97223"
                           xFract="0.25396353"
                           y3="3.95645"
                           yFract="0.50947101"
                           z3="6.70644"
                           zFract="0.25811274"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96503"
                           xFract="0.25303639"
                           y3="0.16407"
                           yFract="0.02112725"
                           z3="7.01967"
                           zFract="0.27016811"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77409"
                           xFract="0.74352803"
                           y3="3.82493"
                           yFract="0.49253522"
                           z3="6.89962"
                           zFract="0.26554771"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74964"
                           xFract="0.74037961"
                           y3="7.59609"
                           yFract="0.97814649"
                           z3="6.96604"
                           zFract="0.26810404"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90462"
                           xFract="0.50279688"
                           y3="2.28658"
                           yFract="0.2944423"
                           z3="9.7725"
                           zFract="0.37611709"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61046"
                           xFract="0.46491797"
                           y3="6.13221"
                           yFract="0.78964305"
                           z3="9.69443"
                           zFract="0.37311239"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13442"
                           xFract="0.01730923"
                           y3="2.16195"
                           yFract="0.27839373"
                           z3="9.88065"
                           zFract="0.38027949"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12092"
                           xFract="0.01557084"
                           y3="5.85557"
                           yFract="0.75402019"
                           z3="9.58529"
                           zFract="0.36891189"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93842"
                           xFract="0.24960983"
                           y3="2.02259"
                           yFract="0.26044838"
                           z3="5.32282"
                           zFract="0.20486095"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.06139"
                           xFract="0.26544464"
                           y3="5.81404"
                           yFract="0.74867238"
                           z3="5.40172"
                           zFract="0.20789759"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67379"
                           xFract="0.73061243"
                           y3="1.85615"
                           yFract="0.23901594"
                           z3="5.64755"
                           zFract="0.21735892"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67734"
                           xFract="0.73106956"
                           y3="5.74956"
                           yFract="0.74036931"
                           z3="5.50486"
                           zFract="0.21186717"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.94027"
                           xFract="0.50738752"
                           y3="3.84555"
                           yFract="0.49519045"
                           z3="5.51958"
                           zFract="0.21243371"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9056"
                           xFract="0.50292307"
                           y3="7.7335"
                           yFract="0.99584074"
                           z3="5.65308"
                           zFract="0.21757176"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68997"
                           xFract="0.99023539"
                           y3="3.95974"
                           yFract="0.50989467"
                           z3="5.40051"
                           zFract="0.20785102"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05045"
                           xFract="0.00649643"
                           y3="0.0131"
                           yFract="0.00168688"
                           z3="5.68858"
                           zFract="0.21893806"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.1224"
                           xFract="0.27330088"
                           y3="2.35071"
                           yFract="0.3027003"
                           z3="8.31183"
                           zFract="0.31989986"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93017"
                           xFract="0.24854748"
                           y3="5.9069"
                           yFract="0.76062994"
                           z3="8.21424"
                           zFract="0.31614388"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86214"
                           xFract="0.75486621"
                           y3="2.05477"
                           yFract="0.26459219"
                           z3="8.5707"
                           zFract="0.32986306"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.74881"
                           xFract="0.74027273"
                           y3="6.33994"
                           yFract="0.81639239"
                           z3="9.26858"
                           zFract="0.35672258"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00408"
                           xFract="0.51560432"
                           y3="4.19585"
                           yFract="0.54029849"
                           z3="8.14006"
                           zFract="0.31328889"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80566"
                           xFract="0.49005383"
                           y3="0.36129"
                           yFract="0.04652322"
                           z3="8.88984"
                           zFract="0.3421459"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57693"
                           xFract="0.97567926"
                           y3="4.10483"
                           yFract="0.52857787"
                           z3="8.23253"
                           zFract="0.31684781"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.29334"
                           xFract="0.03777331"
                           y3="0.25722"
                           yFract="0.03312215"
                           z3="8.44003"
                           zFract="0.32483393"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2799"
                           xFract="0.29358212"
                           y3="2.06486"
                           yFract="0.26589147"
                           z3="11.14824"
                           zFract="0.42906561"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79354"
                           xFract="0.23095367"
                           y3="6.27455"
                           yFract="0.80797213"
                           z3="10.93371"
                           zFract="0.42080893"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91684"
                           xFract="0.50437044"
                           y3="4.3642"
                           yFract="0.56197687"
                           z3="10.88827"
                           zFract="0.41906006"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20656"
                           xFract="0.02659868"
                           y3="4.06427"
                           yFract="0.52335497"
                           z3="11.16803"
                           zFract="0.42982727"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95252"
                           xFract="0.25142548"
                           y3="4.12435"
                           yFract="0.53109145"
                           z3="11.3640"
                           zFract="0.43736962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.380">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9706"
                           xFract="0.25375364"
                           y3="3.95466"
                           yFract="0.50924052"
                           z3="6.70425"
                           zFract="0.25802845"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96551"
                           xFract="0.2530982"
                           y3="0.16242"
                           yFract="0.02091478"
                           z3="7.01976"
                           zFract="0.27017158"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77547"
                           xFract="0.74370574"
                           y3="3.8239"
                           yFract="0.49240259"
                           z3="6.89768"
                           zFract="0.26547305"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74935"
                           xFract="0.74034227"
                           y3="7.59347"
                           yFract="0.97780911"
                           z3="6.96588"
                           zFract="0.26809788"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90528"
                           xFract="0.50288187"
                           y3="2.28661"
                           yFract="0.29444616"
                           z3="9.77398"
                           zFract="0.37617405"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60916"
                           xFract="0.46475057"
                           y3="6.13388"
                           yFract="0.7898581"
                           z3="9.69308"
                           zFract="0.37306043"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13304"
                           xFract="0.01713153"
                           y3="2.16399"
                           yFract="0.27865642"
                           z3="9.87949"
                           zFract="0.38023485"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12135"
                           xFract="0.01562621"
                           y3="5.8560"
                           yFract="0.75407556"
                           z3="9.58309"
                           zFract="0.36882722"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94615"
                           xFract="0.25060522"
                           y3="2.01513"
                           yFract="0.25948775"
                           z3="5.32492"
                           zFract="0.20494177"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.06145"
                           xFract="0.26545237"
                           y3="5.81659"
                           yFract="0.74900075"
                           z3="5.39334"
                           zFract="0.20757507"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67976"
                           xFract="0.73138118"
                           y3="1.85573"
                           yFract="0.23896186"
                           z3="5.64641"
                           zFract="0.21731505"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6769"
                           xFract="0.7310129"
                           y3="5.73714"
                           yFract="0.73876999"
                           z3="5.49747"
                           zFract="0.21158275"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.93352"
                           xFract="0.50651832"
                           y3="3.84061"
                           yFract="0.49455433"
                           z3="5.51455"
                           zFract="0.21224011"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90579"
                           xFract="0.50294754"
                           y3="7.7310"
                           yFract="0.99551881"
                           z3="5.65753"
                           zFract="0.21774303"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7023"
                           xFract="0.99182312"
                           y3="3.95556"
                           yFract="0.50935641"
                           z3="5.40582"
                           zFract="0.20805539"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04615"
                           xFract="0.00594272"
                           y3="0.00574"
                           yFract="0.00073914"
                           z3="5.68237"
                           zFract="0.21869905"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.12066"
                           xFract="0.27307682"
                           y3="2.35491"
                           yFract="0.30324113"
                           z3="8.31263"
                           zFract="0.31993065"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93604"
                           xFract="0.24930336"
                           y3="5.91652"
                           yFract="0.76186871"
                           z3="8.21267"
                           zFract="0.31608346"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85328"
                           xFract="0.75372531"
                           y3="2.05421"
                           yFract="0.26452008"
                           z3="8.57428"
                           zFract="0.33000085"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75395"
                           xFract="0.74093461"
                           y3="6.34603"
                           yFract="0.81717659"
                           z3="9.26256"
                           zFract="0.35649088"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00464"
                           xFract="0.51567643"
                           y3="4.18987"
                           yFract="0.53952845"
                           z3="8.13667"
                           zFract="0.31315842"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80581"
                           xFract="0.49007314"
                           y3="0.34315"
                           yFract="0.04418733"
                           z3="8.89104"
                           zFract="0.34219208"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.57914"
                           xFract="0.97596384"
                           y3="4.11214"
                           yFract="0.52951917"
                           z3="8.23459"
                           zFract="0.3169271"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.30437"
                           xFract="0.03919364"
                           y3="0.2507"
                           yFract="0.03228257"
                           z3="8.43683"
                           zFract="0.32471077"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28136"
                           xFract="0.29377012"
                           y3="2.05427"
                           yFract="0.2645278"
                           z3="11.13918"
                           zFract="0.42871691"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79945"
                           xFract="0.2317147"
                           y3="6.27338"
                           yFract="0.80782147"
                           z3="10.93669"
                           zFract="0.42092362"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91488"
                           xFract="0.50411806"
                           y3="4.37545"
                           yFract="0.56342553"
                           z3="10.89168"
                           zFract="0.4191913"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20888"
                           xFract="0.02689742"
                           y3="4.07283"
                           yFract="0.52445724"
                           z3="11.17508"
                           zFract="0.4300986"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95359"
                           xFract="0.25156326"
                           y3="4.12615"
                           yFract="0.53132324"
                           z3="11.36138"
                           zFract="0.43726879"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.381">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96898"
                           xFract="0.25354503"
                           y3="3.95288"
                           yFract="0.50901131"
                           z3="6.70214"
                           zFract="0.25794724"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96595"
                           xFract="0.25315486"
                           y3="0.1608"
                           yFract="0.02070617"
                           z3="7.0198"
                           zFract="0.27017312"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77684"
                           xFract="0.74388215"
                           y3="3.82278"
                           yFract="0.49225836"
                           z3="6.89574"
                           zFract="0.26539838"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74914"
                           xFract="0.74031523"
                           y3="7.59097"
                           yFract="0.97748719"
                           z3="6.9658"
                           zFract="0.2680948"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90593"
                           xFract="0.50296557"
                           y3="2.28679"
                           yFract="0.29446934"
                           z3="9.77543"
                           zFract="0.37622986"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60793"
                           xFract="0.46459219"
                           y3="6.13541"
                           yFract="0.79005511"
                           z3="9.69177"
                           zFract="0.37301001"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1317"
                           xFract="0.01695897"
                           y3="2.16606"
                           yFract="0.27892297"
                           z3="9.87824"
                           zFract="0.38018674"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12173"
                           xFract="0.01567514"
                           y3="5.85642"
                           yFract="0.75412965"
                           z3="9.58092"
                           zFract="0.3687437"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95357"
                           xFract="0.25156069"
                           y3="2.00759"
                           yFract="0.25851683"
                           z3="5.32787"
                           zFract="0.20505531"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.06071"
                           xFract="0.26535708"
                           y3="5.81907"
                           yFract="0.7493201"
                           z3="5.38541"
                           zFract="0.20726987"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.68631"
                           xFract="0.73222463"
                           y3="1.85572"
                           yFract="0.23896057"
                           z3="5.64489"
                           zFract="0.21725655"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6771"
                           xFract="0.73103866"
                           y3="5.72478"
                           yFract="0.7371784"
                           z3="5.49034"
                           zFract="0.21130834"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.92616"
                           xFract="0.50557058"
                           y3="3.83553"
                           yFract="0.49390018"
                           z3="5.50914"
                           zFract="0.2120319"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90503"
                           xFract="0.50284967"
                           y3="7.72863"
                           yFract="0.99521363"
                           z3="5.66192"
                           zFract="0.21791199"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71493"
                           xFract="0.99344948"
                           y3="3.95095"
                           yFract="0.50876278"
                           z3="5.41147"
                           zFract="0.20827284"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04195"
                           xFract="0.00540189"
                           y3="7.7640"
                           yFract="0.99976821"
                           z3="5.6757"
                           zFract="0.21844234"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11847"
                           xFract="0.27279482"
                           y3="2.35884"
                           yFract="0.3037472"
                           z3="8.31305"
                           zFract="0.31994681"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94183"
                           xFract="0.25004893"
                           y3="5.92611"
                           yFract="0.76310361"
                           z3="8.21071"
                           zFract="0.31600802"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84424"
                           xFract="0.75256123"
                           y3="2.05379"
                           yFract="0.26446599"
                           z3="8.57808"
                           zFract="0.3301471"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75982"
                           xFract="0.74169049"
                           y3="6.35212"
                           yFract="0.8179608"
                           z3="9.25642"
                           zFract="0.35625457"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00514"
                           xFract="0.51574081"
                           y3="4.18402"
                           yFract="0.53877514"
                           z3="8.13339"
                           zFract="0.31303218"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80546"
                           xFract="0.49002807"
                           y3="0.32464"
                           yFract="0.04180381"
                           z3="8.89128"
                           zFract="0.34220132"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58184"
                           xFract="0.97631152"
                           y3="4.11952"
                           yFract="0.53046949"
                           z3="8.23657"
                           zFract="0.3170033"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.31534"
                           xFract="0.04060625"
                           y3="0.24366"
                           yFract="0.03137603"
                           z3="8.43385"
                           zFract="0.32459608"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28246"
                           xFract="0.29391177"
                           y3="2.04397"
                           yFract="0.26320147"
                           z3="11.13016"
                           zFract="0.42836976"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80515"
                           xFract="0.23244869"
                           y3="6.27212"
                           yFract="0.80765922"
                           z3="10.93986"
                           zFract="0.42104562"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91252"
                           xFract="0.50381416"
                           y3="4.38617"
                           yFract="0.56480594"
                           z3="10.89562"
                           zFract="0.41934294"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20988"
                           xFract="0.02702619"
                           y3="4.08149"
                           yFract="0.52557238"
                           z3="11.18179"
                           zFract="0.43035685"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95509"
                           xFract="0.25175642"
                           y3="4.1280"
                           yFract="0.53156146"
                           z3="11.35876"
                           zFract="0.43716795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.382">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96739"
                           xFract="0.25334029"
                           y3="3.95112"
                           yFract="0.50878467"
                           z3="6.70011"
                           zFract="0.25786911"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96634"
                           xFract="0.25320508"
                           y3="0.1592"
                           yFract="0.02050014"
                           z3="7.01979"
                           zFract="0.27017273"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77821"
                           xFract="0.74405856"
                           y3="3.82157"
                           yFract="0.49210255"
                           z3="6.89378"
                           zFract="0.26532295"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74901"
                           xFract="0.74029849"
                           y3="7.5886"
                           yFract="0.977182"
                           z3="6.96579"
                           zFract="0.26809442"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90657"
                           xFract="0.50304798"
                           y3="2.28713"
                           yFract="0.29451312"
                           z3="9.77683"
                           zFract="0.37628374"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60678"
                           xFract="0.4644441"
                           y3="6.13679"
                           yFract="0.79023282"
                           z3="9.6905"
                           zFract="0.37296114"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13041"
                           xFract="0.01679286"
                           y3="2.16815"
                           yFract="0.2791921"
                           z3="9.87692"
                           zFract="0.38013594"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12207"
                           xFract="0.01571892"
                           y3="5.85685"
                           yFract="0.75418502"
                           z3="9.57879"
                           zFract="0.36866172"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96065"
                           xFract="0.25247238"
                           y3="1.99997"
                           yFract="0.2575356"
                           z3="5.33166"
                           zFract="0.20520117"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05917"
                           xFract="0.26515877"
                           y3="5.82146"
                           yFract="0.74962786"
                           z3="5.3780"
                           zFract="0.20698467"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69344"
                           xFract="0.73314275"
                           y3="1.85614"
                           yFract="0.23901465"
                           z3="5.6430"
                           zFract="0.21718381"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67796"
                           xFract="0.7311494"
                           y3="5.71252"
                           yFract="0.73559968"
                           z3="5.48353"
                           zFract="0.21104624"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91821"
                           xFract="0.50454686"
                           y3="3.83031"
                           yFract="0.493228"
                           z3="5.50338"
                           zFract="0.21181021"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90337"
                           xFract="0.50263592"
                           y3="7.72637"
                           yFract="0.99492261"
                           z3="5.66624"
                           zFract="0.21807825"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72781"
                           xFract="0.99510804"
                           y3="3.94592"
                           yFract="0.50811507"
                           z3="5.41744"
                           zFract="0.20850261"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03787"
                           xFract="0.00487651"
                           y3="7.7563"
                           yFract="0.99877669"
                           z3="5.66859"
                           zFract="0.2181687"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11584"
                           xFract="0.27245615"
                           y3="2.36246"
                           yFract="0.30421335"
                           z3="8.3131"
                           zFract="0.31994873"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94752"
                           xFract="0.25078163"
                           y3="5.9356"
                           yFract="0.76432563"
                           z3="8.20832"
                           zFract="0.31591604"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83512"
                           xFract="0.75138685"
                           y3="2.05349"
                           yFract="0.26442736"
                           z3="8.58207"
                           zFract="0.33030066"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.76641"
                           xFract="0.74253908"
                           y3="6.35818"
                           yFract="0.81874115"
                           z3="9.25016"
                           zFract="0.35601364"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00559"
                           xFract="0.51579876"
                           y3="4.1783"
                           yFract="0.53803858"
                           z3="8.13023"
                           zFract="0.31291056"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80459"
                           xFract="0.48991604"
                           y3="0.30599"
                           yFract="0.03940225"
                           z3="8.89054"
                           zFract="0.34217284"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58499"
                           xFract="0.97671714"
                           y3="4.12686"
                           yFract="0.53141466"
                           z3="8.23844"
                           zFract="0.31707527"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.32615"
                           xFract="0.04199825"
                           y3="0.2362"
                           yFract="0.03041541"
                           z3="8.43115"
                           zFract="0.32449216"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28319"
                           xFract="0.29400577"
                           y3="2.03396"
                           yFract="0.26191249"
                           z3="11.12119"
                           zFract="0.42802452"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81056"
                           xFract="0.23314533"
                           y3="6.27077"
                           yFract="0.80748538"
                           z3="10.94319"
                           zFract="0.42117379"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90977"
                           xFract="0.50346004"
                           y3="4.39625"
                           yFract="0.56610394"
                           z3="10.90008"
                           zFract="0.4195146"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20956"
                           xFract="0.02698499"
                           y3="4.09016"
                           yFract="0.52668882"
                           z3="11.18811"
                           zFract="0.43060009"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95703"
                           xFract="0.25200623"
                           y3="4.12988"
                           yFract="0.53180355"
                           z3="11.35615"
                           zFract="0.4370675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.383">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96584"
                           xFract="0.25314069"
                           y3="3.94937"
                           yFract="0.50855932"
                           z3="6.69815"
                           zFract="0.25779368"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9667"
                           xFract="0.25325144"
                           y3="0.15762"
                           yFract="0.02029669"
                           z3="7.01972"
                           zFract="0.27017004"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.77956"
                           xFract="0.7442324"
                           y3="3.82027"
                           yFract="0.49193515"
                           z3="6.89183"
                           zFract="0.2652479"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74897"
                           xFract="0.74029334"
                           y3="7.58635"
                           yFract="0.97689227"
                           z3="6.96586"
                           zFract="0.26809711"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90719"
                           xFract="0.50312782"
                           y3="2.28761"
                           yFract="0.29457493"
                           z3="9.77818"
                           zFract="0.3763357"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60572"
                           xFract="0.46430761"
                           y3="6.13801"
                           yFract="0.79038991"
                           z3="9.68929"
                           zFract="0.37291457"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12918"
                           xFract="0.01663447"
                           y3="2.17025"
                           yFract="0.27946252"
                           z3="9.87553"
                           zFract="0.38008244"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12238"
                           xFract="0.01575884"
                           y3="5.85729"
                           yFract="0.75424168"
                           z3="9.57671"
                           zFract="0.36858167"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96732"
                           xFract="0.25333127"
                           y3="1.99232"
                           yFract="0.25655052"
                           z3="5.33628"
                           zFract="0.20537898"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05681"
                           xFract="0.26485488"
                           y3="5.82374"
                           yFract="0.74992145"
                           z3="5.37112"
                           zFract="0.20671988"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70109"
                           xFract="0.73412784"
                           y3="1.85698"
                           yFract="0.23912282"
                           z3="5.64077"
                           zFract="0.21709798"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.67948"
                           xFract="0.73134513"
                           y3="5.7004"
                           yFract="0.73403899"
                           z3="5.47709"
                           zFract="0.21079838"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90973"
                           xFract="0.50345489"
                           y3="3.82497"
                           yFract="0.49254037"
                           z3="5.49731"
                           zFract="0.21157659"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90085"
                           xFract="0.50231142"
                           y3="7.72424"
                           yFract="0.99464833"
                           z3="5.67049"
                           zFract="0.21824182"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74084"
                           xFract="0.99678591"
                           y3="3.94047"
                           yFract="0.50741327"
                           z3="5.42371"
                           zFract="0.20874393"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03391"
                           xFract="0.00436658"
                           y3="7.74848"
                           yFract="0.99776971"
                           z3="5.66109"
                           zFract="0.21788004"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.11279"
                           xFract="0.27206341"
                           y3="2.36575"
                           yFract="0.304637"
                           z3="8.31282"
                           zFract="0.31993796"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95308"
                           xFract="0.25149759"
                           y3="5.94491"
                           yFract="0.76552448"
                           z3="8.20549"
                           zFract="0.31580712"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82594"
                           xFract="0.75020474"
                           y3="2.05331"
                           yFract="0.26440418"
                           z3="8.58626"
                           zFract="0.33046192"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7737"
                           xFract="0.74347781"
                           y3="6.36421"
                           yFract="0.81951763"
                           z3="9.24376"
                           zFract="0.35576732"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0060"
                           xFract="0.51585155"
                           y3="4.1727"
                           yFract="0.53731747"
                           z3="8.12721"
                           zFract="0.31279433"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80322"
                           xFract="0.48973963"
                           y3="0.2875"
                           yFract="0.0370213"
                           z3="8.8888"
                           zFract="0.34210587"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.58857"
                           xFract="0.97717814"
                           y3="4.1341"
                           yFract="0.53234696"
                           z3="8.2402"
                           zFract="0.31714301"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.33673"
                           xFract="0.04336063"
                           y3="0.22838"
                           yFract="0.02940843"
                           z3="8.42876"
                           zFract="0.32440018"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28356"
                           xFract="0.29405341"
                           y3="2.02428"
                           yFract="0.260666"
                           z3="11.11228"
                           zFract="0.4276816"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81562"
                           xFract="0.2337969"
                           y3="6.26931"
                           yFract="0.80729738"
                           z3="10.9467"
                           zFract="0.42130888"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90665"
                           xFract="0.50305828"
                           y3="4.40559"
                           yFract="0.56730665"
                           z3="10.90504"
                           zFract="0.4197055"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20796"
                           xFract="0.02677895"
                           y3="4.09877"
                           yFract="0.52779752"
                           z3="11.1940"
                           zFract="0.43082678"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.95938"
                           xFract="0.25230884"
                           y3="4.13182"
                           yFract="0.53205336"
                           z3="11.35355"
                           zFract="0.43696743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O4O3OOO4OO1OO3OO3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.384">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96431"
                           xFract="0.25294368"
                           y3="3.94765"
                           yFract="0.50833784"
                           z3="6.69628"
                           zFract="0.25772171"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96702"
                           xFract="0.25329264"
                           y3="0.15606"
                           yFract="0.0200958"
                           z3="7.01959"
                           zFract="0.27016503"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7809"
                           xFract="0.74440496"
                           y3="3.81888"
                           yFract="0.49175616"
                           z3="6.88986"
                           zFract="0.26517208"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74901"
                           xFract="0.74029849"
                           y3="7.58422"
                           yFract="0.97661799"
                           z3="6.96599"
                           zFract="0.26810211"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90779"
                           xFract="0.50320508"
                           y3="2.28824"
                           yFract="0.29465606"
                           z3="9.77948"
                           zFract="0.37638574"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60475"
                           xFract="0.4641827"
                           y3="6.13906"
                           yFract="0.79052512"
                           z3="9.68812"
                           zFract="0.37286954"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1280"
                           xFract="0.01648253"
                           y3="2.17239"
                           yFract="0.27973808"
                           z3="9.87406"
                           zFract="0.38002586"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12265"
                           xFract="0.01579361"
                           y3="5.85774"
                           yFract="0.75429962"
                           z3="9.57469"
                           zFract="0.36850392"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97355"
                           xFract="0.25413351"
                           y3="1.98465"
                           yFract="0.25556285"
                           z3="5.34173"
                           zFract="0.20558874"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.05361"
                           xFract="0.26444281"
                           y3="5.8259"
                           yFract="0.75019959"
                           z3="5.36484"
                           zFract="0.20647818"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70925"
                           xFract="0.7351786"
                           y3="1.85824"
                           yFract="0.23928507"
                           z3="5.63823"
                           zFract="0.21700022"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68163"
                           xFract="0.73162198"
                           y3="5.68845"
                           yFract="0.73250019"
                           z3="5.47105"
                           zFract="0.21056592"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90079"
                           xFract="0.50230369"
                           y3="3.81953"
                           yFract="0.49183986"
                           z3="5.49097"
                           zFract="0.21133258"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89752"
                           xFract="0.50188261"
                           y3="7.72221"
                           yFract="0.99438693"
                           z3="5.67464"
                           zFract="0.21840155"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7540"
                           xFract="0.99848052"
                           y3="3.93462"
                           yFract="0.50665997"
                           z3="5.43026"
                           zFract="0.20899602"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03007"
                           xFract="0.00387211"
                           y3="7.74052"
                           yFract="0.9967447"
                           z3="5.6532"
                           zFract="0.21757638"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10934"
                           xFract="0.27161915"
                           y3="2.36868"
                           yFract="0.30501429"
                           z3="8.31226"
                           zFract="0.31991641"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95849"
                           xFract="0.25219424"
                           y3="5.95392"
                           yFract="0.76668469"
                           z3="8.20222"
                           zFract="0.31568126"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81676"
                           xFract="0.74902264"
                           y3="2.05324"
                           yFract="0.26439517"
                           z3="8.59064"
                           zFract="0.3306305"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.78168"
                           xFract="0.7445054"
                           y3="6.37016"
                           yFract="0.82028381"
                           z3="9.23724"
                           zFract="0.35551638"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00642"
                           xFract="0.51590564"
                           y3="4.16725"
                           yFract="0.53661567"
                           z3="8.12432"
                           zFract="0.3126831"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80137"
                           xFract="0.4895014"
                           y3="0.26942"
                           yFract="0.03469314"
                           z3="8.88602"
                           zFract="0.34199888"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59253"
                           xFract="0.97768807"
                           y3="4.14118"
                           yFract="0.53325865"
                           z3="8.24183"
                           zFract="0.31720575"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.34699"
                           xFract="0.04468181"
                           y3="0.2203"
                           yFract="0.02836797"
                           z3="8.4267"
                           zFract="0.32432089"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28355"
                           xFract="0.29405213"
                           y3="2.01492"
                           yFract="0.25946071"
                           z3="11.10347"
                           zFract="0.42734253"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82029"
                           xFract="0.23439826"
                           y3="6.26773"
                           yFract="0.80709392"
                           z3="10.95036"
                           zFract="0.42144974"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90319"
                           xFract="0.50261274"
                           y3="4.41409"
                           yFract="0.56840119"
                           z3="10.91052"
                           zFract="0.41991641"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20514"
                           xFract="0.02641582"
                           y3="4.10726"
                           yFract="0.52889078"
                           z3="11.19945"
                           zFract="0.43103654"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96214"
                           xFract="0.25266425"
                           y3="4.13381"
                           yFract="0.53230961"
                           z3="11.35096"
                           zFract="0.43686775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O0O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.385">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96282"
                           xFract="0.25275181"
                           y3="3.94596"
                           yFract="0.50812022"
                           z3="6.69448"
                           zFract="0.25765243"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96731"
                           xFract="0.25332999"
                           y3="0.15453"
                           yFract="0.01989879"
                           z3="7.01939"
                           zFract="0.27015734"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78221"
                           xFract="0.74457364"
                           y3="3.81741"
                           yFract="0.49156687"
                           z3="6.88789"
                           zFract="0.26509626"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74914"
                           xFract="0.74031523"
                           y3="7.5822"
                           yFract="0.97635788"
                           z3="6.96618"
                           zFract="0.26810943"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90836"
                           xFract="0.50327848"
                           y3="2.2890"
                           yFract="0.29475392"
                           z3="9.78071"
                           zFract="0.37643307"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60388"
                           xFract="0.46407067"
                           y3="6.13994"
                           yFract="0.79063844"
                           z3="9.68701"
                           zFract="0.37282681"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12688"
                           xFract="0.0163383"
                           y3="2.17454"
                           yFract="0.28001494"
                           z3="9.87253"
                           zFract="0.37996698"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12289"
                           xFract="0.01582451"
                           y3="5.8582"
                           yFract="0.75435886"
                           z3="9.57272"
                           zFract="0.3684281"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9793"
                           xFract="0.25487393"
                           y3="1.97695"
                           yFract="0.25457133"
                           z3="5.34796"
                           zFract="0.20582852"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.04962"
                           xFract="0.26392902"
                           y3="5.82792"
                           yFract="0.75045971"
                           z3="5.35917"
                           zFract="0.20625996"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71787"
                           xFract="0.7362886"
                           y3="1.8599"
                           yFract="0.23949883"
                           z3="5.63539"
                           zFract="0.21689092"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68442"
                           xFract="0.73198125"
                           y3="5.67672"
                           yFract="0.73098972"
                           z3="5.46545"
                           zFract="0.21035039"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89148"
                           xFract="0.50110484"
                           y3="3.81402"
                           yFract="0.49113034"
                           z3="5.48442"
                           zFract="0.21108049"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89343"
                           xFract="0.50135595"
                           y3="7.72031"
                           yFract="0.99414226"
                           z3="5.67869"
                           zFract="0.21855742"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00141"
                           xFract="0.00018157"
                           y3="3.92842"
                           yFract="0.5058616"
                           z3="5.43707"
                           zFract="0.20925812"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02632"
                           xFract="0.00338922"
                           y3="7.73246"
                           yFract="0.99570682"
                           z3="5.64498"
                           zFract="0.21726001"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10549"
                           xFract="0.27112339"
                           y3="2.37125"
                           yFract="0.30534523"
                           z3="8.31146"
                           zFract="0.31988562"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96372"
                           xFract="0.2528677"
                           y3="5.96253"
                           yFract="0.7677934"
                           z3="8.1985"
                           zFract="0.31553809"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80761"
                           xFract="0.74784439"
                           y3="2.05326"
                           yFract="0.26439774"
                           z3="8.5952"
                           zFract="0.330806"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79032"
                           xFract="0.74561797"
                           y3="6.37604"
                           yFract="0.82104097"
                           z3="9.2306"
                           zFract="0.35526083"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00687"
                           xFract="0.51596358"
                           y3="4.16194"
                           yFract="0.53593191"
                           z3="8.12157"
                           zFract="0.31257726"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79905"
                           xFract="0.48920266"
                           y3="0.2520"
                           yFract="0.03244997"
                           z3="8.8822"
                           zFract="0.34185185"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.59682"
                           xFract="0.97824049"
                           y3="4.14803"
                           yFract="0.53414072"
                           z3="8.2433"
                           zFract="0.31726232"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.35682"
                           xFract="0.04594762"
                           y3="0.21207"
                           yFract="0.0273082"
                           z3="8.42503"
                           zFract="0.32425662"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28317"
                           xFract="0.29400319"
                           y3="2.00592"
                           yFract="0.25830178"
                           z3="11.09476"
                           zFract="0.4270073"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82453"
                           xFract="0.23494424"
                           y3="6.26603"
                           yFract="0.80687502"
                           z3="10.95417"
                           zFract="0.42159638"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89941"
                           xFract="0.50212599"
                           y3="4.42168"
                           yFract="0.56937856"
                           z3="10.91648"
                           zFract="0.42014579"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20117"
                           xFract="0.02590461"
                           y3="4.11557"
                           yFract="0.52996085"
                           z3="11.20441"
                           zFract="0.43122744"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96528"
                           xFract="0.25306858"
                           y3="4.13585"
                           yFract="0.5325723"
                           z3="11.34839"
                           zFract="0.43676884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.386">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.96137"
                           xFract="0.25256509"
                           y3="3.94429"
                           yFract="0.50790517"
                           z3="6.69277"
                           zFract="0.25758662"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96757"
                           xFract="0.25336347"
                           y3="0.15302"
                           yFract="0.01970434"
                           z3="7.01912"
                           zFract="0.27014694"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7835"
                           xFract="0.74473976"
                           y3="3.81586"
                           yFract="0.49136728"
                           z3="6.88592"
                           zFract="0.26502044"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74935"
                           xFract="0.74034227"
                           y3="7.58031"
                           yFract="0.9761145"
                           z3="6.96643"
                           zFract="0.26811905"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.9089"
                           xFract="0.50334801"
                           y3="2.28989"
                           yFract="0.29486853"
                           z3="9.78189"
                           zFract="0.37647849"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60311"
                           xFract="0.46397152"
                           y3="6.14064"
                           yFract="0.79072858"
                           z3="9.68597"
                           zFract="0.37278679"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12582"
                           xFract="0.01620181"
                           y3="2.17672"
                           yFract="0.28029566"
                           z3="9.87094"
                           zFract="0.37990578"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1231"
                           xFract="0.01585155"
                           y3="5.85868"
                           yFract="0.75442066"
                           z3="9.57083"
                           zFract="0.36835536"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9845"
                           xFract="0.25554354"
                           y3="1.96921"
                           yFract="0.25357465"
                           z3="5.35497"
                           zFract="0.20609831"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.04486"
                           xFract="0.26331608"
                           y3="5.8298"
                           yFract="0.7507018"
                           z3="5.35413"
                           zFract="0.20606598"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.72695"
                           xFract="0.73745783"
                           y3="1.86198"
                           yFract="0.23976667"
                           z3="5.63227"
                           zFract="0.21677084"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.68781"
                           xFract="0.73241778"
                           y3="5.66523"
                           yFract="0.72951016"
                           z3="5.46034"
                           zFract="0.21015372"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88187"
                           xFract="0.49986737"
                           y3="3.80847"
                           yFract="0.49041567"
                           z3="5.47769"
                           zFract="0.21082147"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88867"
                           xFract="0.500743"
                           y3="7.71852"
                           yFract="0.99391177"
                           z3="5.68261"
                           zFract="0.21870829"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01462"
                           xFract="0.00188261"
                           y3="3.92188"
                           yFract="0.50501944"
                           z3="5.44408"
                           zFract="0.20952791"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02266"
                           xFract="0.00291792"
                           y3="7.7243"
                           yFract="0.99465606"
                           z3="5.63647"
                           zFract="0.21693249"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.10128"
                           xFract="0.27058127"
                           y3="2.37343"
                           yFract="0.30562595"
                           z3="8.31044"
                           zFract="0.31984636"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96875"
                           xFract="0.25351541"
                           y3="5.97067"
                           yFract="0.76884159"
                           z3="8.19435"
                           zFract="0.31537837"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79856"
                           xFract="0.74667903"
                           y3="2.05336"
                           yFract="0.26441062"
                           z3="8.59989"
                           zFract="0.33098651"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79957"
                           xFract="0.74680909"
                           y3="6.38184"
                           yFract="0.82178784"
                           z3="9.22385"
                           zFract="0.35500104"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00735"
                           xFract="0.51602539"
                           y3="4.1568"
                           yFract="0.53527003"
                           z3="8.11897"
                           zFract="0.3124772"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79629"
                           xFract="0.48884725"
                           y3="0.23547"
                           yFract="0.03032141"
                           z3="8.87731"
                           zFract="0.34166365"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60139"
                           xFract="0.97882897"
                           y3="4.15458"
                           yFract="0.53498416"
                           z3="8.24459"
                           zFract="0.31731197"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.36613"
                           xFract="0.04714646"
                           y3="0.20376"
                           yFract="0.02623812"
                           z3="8.42377"
                           zFract="0.32420812"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2824"
                           xFract="0.29390404"
                           y3="1.9973"
                           yFract="0.25719179"
                           z3="11.08617"
                           zFract="0.4266767"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82833"
                           xFract="0.23543357"
                           y3="6.2642"
                           yFract="0.80663937"
                           z3="10.95811"
                           zFract="0.42174802"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89534"
                           xFract="0.5016019"
                           y3="4.4283"
                           yFract="0.57023101"
                           z3="10.92293"
                           zFract="0.42039403"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.19614"
                           xFract="0.0252569"
                           y3="4.12367"
                           yFract="0.53100389"
                           z3="11.20888"
                           zFract="0.43139948"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.96878"
                           xFract="0.25351928"
                           y3="4.13796"
                           yFract="0.53284401"
                           z3="11.34584"
                           zFract="0.4366707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.387">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95997"
                           xFract="0.25238482"
                           y3="3.94265"
                           yFract="0.50769399"
                           z3="6.69115"
                           zFract="0.25752427"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96782"
                           xFract="0.25339566"
                           y3="0.15154"
                           yFract="0.01951377"
                           z3="7.01877"
                           zFract="0.27013347"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78477"
                           xFract="0.74490329"
                           y3="3.81423"
                           yFract="0.49115738"
                           z3="6.88395"
                           zFract="0.26494462"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.74964"
                           xFract="0.74037961"
                           y3="7.57853"
                           yFract="0.97588529"
                           z3="6.96673"
                           zFract="0.2681306"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.9094"
                           xFract="0.5034124"
                           y3="2.29091"
                           yFract="0.29499987"
                           z3="9.7830"
                           zFract="0.37652121"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60245"
                           xFract="0.46388653"
                           y3="6.14115"
                           yFract="0.79079425"
                           z3="9.6850"
                           zFract="0.37274946"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12483"
                           xFract="0.01607433"
                           y3="2.17892"
                           yFract="0.28057895"
                           z3="9.86929"
                           zFract="0.37984228"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1233"
                           xFract="0.01587731"
                           y3="5.85918"
                           yFract="0.75448505"
                           z3="9.5690"
                           zFract="0.36828493"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98912"
                           xFract="0.25613845"
                           y3="1.96144"
                           yFract="0.25257411"
                           z3="5.3627"
                           zFract="0.20639582"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.03936"
                           xFract="0.26260784"
                           y3="5.83152"
                           yFract="0.75092328"
                           z3="5.34972"
                           zFract="0.20589625"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73644"
                           xFract="0.73867985"
                           y3="1.86449"
                           yFract="0.24008988"
                           z3="5.62887"
                           zFract="0.21663998"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.6918"
                           xFract="0.73293157"
                           y3="5.65401"
                           yFract="0.72806536"
                           z3="5.45573"
                           zFract="0.20997629"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87203"
                           xFract="0.49860027"
                           y3="3.80291"
                           yFract="0.48969971"
                           z3="5.47084"
                           zFract="0.21055783"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88331"
                           xFract="0.5000528"
                           y3="7.71685"
                           yFract="0.99369672"
                           z3="5.68641"
                           zFract="0.21885454"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02776"
                           xFract="0.00357465"
                           y3="3.91502"
                           yFract="0.50413608"
                           z3="5.45127"
                           zFract="0.20980464"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01908"
                           xFract="0.00245693"
                           y3="7.71607"
                           yFract="0.99359628"
                           z3="5.62769"
                           zFract="0.21659457"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.09671"
                           xFract="0.26999279"
                           y3="2.37521"
                           yFract="0.30585516"
                           z3="8.30923"
                           zFract="0.31979979"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97357"
                           xFract="0.25413608"
                           y3="5.97828"
                           yFract="0.76982153"
                           z3="8.18975"
                           zFract="0.31520133"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78964"
                           xFract="0.7455304"
                           y3="2.05353"
                           yFract="0.26443251"
                           z3="8.60471"
                           zFract="0.33117202"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80935"
                           xFract="0.74806845"
                           y3="6.38755"
                           yFract="0.82252311"
                           z3="9.2170"
                           zFract="0.3547374"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00787"
                           xFract="0.51609235"
                           y3="4.15183"
                           yFract="0.53463004"
                           z3="8.11653"
                           zFract="0.31238329"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79311"
                           xFract="0.48843777"
                           y3="0.22007"
                           yFract="0.02833836"
                           z3="8.87134"
                           zFract="0.34143388"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.60618"
                           xFract="0.97944578"
                           y3="4.16078"
                           yFract="0.53578253"
                           z3="8.24566"
                           zFract="0.31735315"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.37484"
                           xFract="0.04826805"
                           y3="0.19546"
                           yFract="0.02516933"
                           z3="8.42296"
                           zFract="0.32417695"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.28126"
                           xFract="0.29375724"
                           y3="1.98911"
                           yFract="0.25613717"
                           z3="11.07771"
                           zFract="0.4263511"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83167"
                           xFract="0.23586366"
                           y3="6.26225"
                           yFract="0.80638827"
                           z3="10.96217"
                           zFract="0.42190427"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89102"
                           xFract="0.50104561"
                           y3="4.43389"
                           yFract="0.57095084"
                           z3="10.9298"
                           zFract="0.42065844"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.19014"
                           xFract="0.02448428"
                           y3="4.1315"
                           yFract="0.53201216"
                           z3="11.21283"
                           zFract="0.4315515"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97259"
                           xFract="0.25400989"
                           y3="4.14012"
                           yFract="0.53312215"
                           z3="11.34331"
                           zFract="0.43657332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.388">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95861"
                           xFract="0.25220969"
                           y3="3.94104"
                           yFract="0.50748667"
                           z3="6.6896"
                           zFract="0.25746461"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96804"
                           xFract="0.25342399"
                           y3="0.15009"
                           yFract="0.01932705"
                           z3="7.01835"
                           zFract="0.27011731"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78601"
                           xFract="0.74506297"
                           y3="3.81252"
                           yFract="0.49093719"
                           z3="6.88197"
                           zFract="0.26486841"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75001"
                           xFract="0.74042726"
                           y3="7.57687"
                           yFract="0.97567153"
                           z3="6.96709"
                           zFract="0.26814445"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90986"
                           xFract="0.50347163"
                           y3="2.29204"
                           yFract="0.29514538"
                           z3="9.78404"
                           zFract="0.37656124"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60189"
                           xFract="0.46381442"
                           y3="6.14146"
                           yFract="0.79083417"
                           z3="9.6841"
                           zFract="0.37271482"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12391"
                           xFract="0.01595586"
                           y3="2.18114"
                           yFract="0.28086482"
                           z3="9.86757"
                           zFract="0.37977608"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12347"
                           xFract="0.0158992"
                           y3="5.85971"
                           yFract="0.7545533"
                           z3="9.56726"
                           zFract="0.36821796"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99314"
                           xFract="0.25665611"
                           y3="1.95367"
                           yFract="0.25157357"
                           z3="5.37107"
                           zFract="0.20671796"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.03316"
                           xFract="0.26180947"
                           y3="5.83309"
                           yFract="0.75112545"
                           z3="5.34592"
                           zFract="0.20575"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74632"
                           xFract="0.7399521"
                           y3="1.8674"
                           yFract="0.2404646"
                           z3="5.62523"
                           zFract="0.21649989"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.69634"
                           xFract="0.73351619"
                           y3="5.6431"
                           yFract="0.72666049"
                           z3="5.45165"
                           zFract="0.20981926"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86204"
                           xFract="0.49731386"
                           y3="3.79739"
                           yFract="0.4889889"
                           z3="5.46388"
                           zFract="0.21028996"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87745"
                           xFract="0.4992982"
                           y3="7.71529"
                           yFract="0.99349584"
                           z3="5.69005"
                           zFract="0.21899463"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04076"
                           xFract="0.00524865"
                           y3="3.90789"
                           yFract="0.50321796"
                           z3="5.45858"
                           zFract="0.21008598"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01556"
                           xFract="0.00200366"
                           y3="7.70779"
                           yFract="0.99253007"
                           z3="5.61868"
                           zFract="0.2162478"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.09181"
                           xFract="0.26936182"
                           y3="2.37657"
                           yFract="0.30603029"
                           z3="8.30788"
                           zFract="0.31974783"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97818"
                           xFract="0.25472971"
                           y3="5.98526"
                           yFract="0.77072034"
                           z3="8.18474"
                           zFract="0.31500851"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78093"
                           xFract="0.74440882"
                           y3="2.05375"
                           yFract="0.26446084"
                           z3="8.60964"
                           zFract="0.33136176"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81958"
                           xFract="0.74938577"
                           y3="6.39315"
                           yFract="0.82324422"
                           z3="9.21007"
                           zFract="0.35447068"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00849"
                           xFract="0.51617219"
                           y3="4.14704"
                           yFract="0.53401324"
                           z3="8.11428"
                           zFract="0.31229669"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78951"
                           xFract="0.48797419"
                           y3="0.20598"
                           yFract="0.02652399"
                           z3="8.86426"
                           zFract="0.34116139"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61114"
                           xFract="0.98008447"
                           y3="4.16656"
                           yFract="0.53652682"
                           z3="8.24649"
                           zFract="0.3173851"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.38287"
                           xFract="0.04930207"
                           y3="0.18721"
                           yFract="0.02410698"
                           z3="8.42263"
                           zFract="0.32416425"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27974"
                           xFract="0.29356151"
                           y3="1.98133"
                           yFract="0.25513534"
                           z3="11.06938"
                           zFract="0.4260305"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83454"
                           xFract="0.23623323"
                           y3="6.26017"
                           yFract="0.80612043"
                           z3="10.96634"
                           zFract="0.42206477"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88647"
                           xFract="0.50045971"
                           y3="4.43841"
                           yFract="0.57153287"
                           z3="10.93707"
                           zFract="0.42093824"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.18328"
                           xFract="0.02360092"
                           y3="4.13902"
                           yFract="0.5329805"
                           z3="11.21625"
                           zFract="0.43168313"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.97669"
                           xFract="0.25453785"
                           y3="4.14235"
                           yFract="0.53340931"
                           z3="11.34081"
                           zFract="0.4364771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.389">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9573"
                           xFract="0.252041"
                           y3="3.93947"
                           yFract="0.5072845"
                           z3="6.68815"
                           zFract="0.2574088"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96826"
                           xFract="0.25345232"
                           y3="0.14867"
                           yFract="0.0191442"
                           z3="7.01784"
                           zFract="0.27009768"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78722"
                           xFract="0.74521878"
                           y3="3.81074"
                           yFract="0.49070798"
                           z3="6.87999"
                           zFract="0.26479221"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75046"
                           xFract="0.7404852"
                           y3="7.57532"
                           yFract="0.97547194"
                           z3="6.9675"
                           zFract="0.26816023"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91027"
                           xFract="0.50352443"
                           y3="2.29329"
                           yFract="0.29530634"
                           z3="9.78501"
                           zFract="0.37659857"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60144"
                           xFract="0.46375647"
                           y3="6.14157"
                           yFract="0.79084834"
                           z3="9.68328"
                           zFract="0.37268326"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12306"
                           xFract="0.0158464"
                           y3="2.18339"
                           yFract="0.28115455"
                           z3="9.86581"
                           zFract="0.37970834"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12364"
                           xFract="0.01592109"
                           y3="5.86026"
                           yFract="0.75462412"
                           z3="9.5656"
                           zFract="0.36815407"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99654"
                           xFract="0.25709392"
                           y3="1.94589"
                           yFract="0.25057174"
                           z3="5.38005"
                           zFract="0.20706357"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.02632"
                           xFract="0.26092869"
                           y3="5.83449"
                           yFract="0.75130573"
                           z3="5.34274"
                           zFract="0.20562761"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75655"
                           xFract="0.74126941"
                           y3="1.8707"
                           yFract="0.24088954"
                           z3="5.62137"
                           zFract="0.21635133"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70141"
                           xFract="0.73416905"
                           y3="5.63248"
                           yFract="0.72529295"
                           z3="5.44812"
                           zFract="0.2096834"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85199"
                           xFract="0.49601973"
                           y3="3.79191"
                           yFract="0.48828324"
                           z3="5.45684"
                           zFract="0.21001901"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87119"
                           xFract="0.49849211"
                           y3="7.71384"
                           yFract="0.99330912"
                           z3="5.69353"
                           zFract="0.21912857"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05356"
                           xFract="0.00689691"
                           y3="3.90049"
                           yFract="0.50226506"
                           z3="5.46599"
                           zFract="0.21037117"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01208"
                           xFract="0.00155554"
                           y3="7.69949"
                           yFract="0.99146128"
                           z3="5.60946"
                           zFract="0.21589294"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0866"
                           xFract="0.26869093"
                           y3="2.3775"
                           yFract="0.30615004"
                           z3="8.30641"
                           zFract="0.31969125"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98257"
                           xFract="0.25529501"
                           y3="5.99153"
                           yFract="0.77152772"
                           z3="8.17933"
                           zFract="0.31480029"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77248"
                           xFract="0.74332071"
                           y3="2.05401"
                           yFract="0.26449432"
                           z3="8.61465"
                           zFract="0.33155458"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83019"
                           xFract="0.75075202"
                           y3="6.39865"
                           yFract="0.82395246"
                           z3="9.20307"
                           zFract="0.35420127"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00921"
                           xFract="0.51626491"
                           y3="4.14246"
                           yFract="0.53342347"
                           z3="8.11221"
                           zFract="0.31221702"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78555"
                           xFract="0.48746427"
                           y3="0.19335"
                           yFract="0.02489763"
                           z3="8.85612"
                           zFract="0.34084811"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.61622"
                           xFract="0.98073862"
                           y3="4.17185"
                           yFract="0.53720801"
                           z3="8.24704"
                           zFract="0.31740626"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.39015"
                           xFract="0.05023951"
                           y3="0.17909"
                           yFract="0.02306137"
                           z3="8.4228"
                           zFract="0.32417079"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27786"
                           xFract="0.29331943"
                           y3="1.97395"
                           yFract="0.25418502"
                           z3="11.06119"
                           zFract="0.42571529"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83693"
                           xFract="0.23654099"
                           y3="6.25796"
                           yFract="0.80583584"
                           z3="10.97062"
                           zFract="0.42222949"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88174"
                           xFract="0.49985063"
                           y3="4.44184"
                           yFract="0.57197456"
                           z3="10.94469"
                           zFract="0.42123152"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1757"
                           xFract="0.02262484"
                           y3="4.14618"
                           yFract="0.5339025"
                           z3="11.21911"
                           zFract="0.4317932"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98104"
                           xFract="0.25509799"
                           y3="4.14465"
                           yFract="0.53370548"
                           z3="11.33834"
                           zFract="0.43638204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.390">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95604"
                           xFract="0.25187875"
                           y3="3.93794"
                           yFract="0.50708749"
                           z3="6.68679"
                           zFract="0.25735646"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96846"
                           xFract="0.25347807"
                           y3="0.14728"
                           yFract="0.01896521"
                           z3="7.01725"
                           zFract="0.27007497"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78841"
                           xFract="0.74537202"
                           y3="3.80889"
                           yFract="0.49046975"
                           z3="6.87801"
                           zFract="0.264716"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75099"
                           xFract="0.74055345"
                           y3="7.57388"
                           yFract="0.97528651"
                           z3="6.96795"
                           zFract="0.26817755"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91062"
                           xFract="0.5035695"
                           y3="2.29465"
                           yFract="0.29548147"
                           z3="9.78591"
                           zFract="0.37663321"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60111"
                           xFract="0.46371398"
                           y3="6.14147"
                           yFract="0.79083546"
                           z3="9.68255"
                           zFract="0.37265516"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12229"
                           xFract="0.01574725"
                           y3="2.18566"
                           yFract="0.28144686"
                           z3="9.86398"
                           zFract="0.37963791"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12381"
                           xFract="0.01594298"
                           y3="5.86083"
                           yFract="0.75469752"
                           z3="9.56402"
                           zFract="0.36809326"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99931"
                           xFract="0.25745062"
                           y3="1.93811"
                           yFract="0.24956991"
                           z3="5.38958"
                           zFract="0.20743036"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.01893"
                           xFract="0.25997708"
                           y3="5.83571"
                           yFract="0.75146282"
                           z3="5.34015"
                           zFract="0.20552793"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76708"
                           xFract="0.74262536"
                           y3="1.87437"
                           yFract="0.24136213"
                           z3="5.61734"
                           zFract="0.21619622"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.70697"
                           xFract="0.73488501"
                           y3="5.62218"
                           yFract="0.72396662"
                           z3="5.44516"
                           zFract="0.20956948"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84195"
                           xFract="0.49472688"
                           y3="3.78653"
                           yFract="0.48759046"
                           z3="5.44976"
                           zFract="0.20974652"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86461"
                           xFract="0.4976448"
                           y3="7.71249"
                           yFract="0.99313529"
                           z3="5.69683"
                           zFract="0.21925558"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.06606"
                           xFract="0.00850653"
                           y3="3.89283"
                           yFract="0.50127868"
                           z3="5.47343"
                           zFract="0.21065752"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00863"
                           xFract="0.00111128"
                           y3="7.6912"
                           yFract="0.99039378"
                           z3="5.60006"
                           zFract="0.21553116"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.08109"
                           xFract="0.26798141"
                           y3="2.3780"
                           yFract="0.30621443"
                           z3="8.30486"
                           zFract="0.3196316"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98673"
                           xFract="0.25583069"
                           y3="5.99703"
                           yFract="0.77223596"
                           z3="8.17357"
                           zFract="0.3145786"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76434"
                           xFract="0.74227253"
                           y3="2.0543"
                           yFract="0.26453166"
                           z3="8.61969"
                           zFract="0.33174855"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.84109"
                           xFract="0.75215561"
                           y3="6.40408"
                           yFract="0.82465168"
                           z3="9.19599"
                           zFract="0.35392878"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01006"
                           xFract="0.51637436"
                           y3="4.13808"
                           yFract="0.53285946"
                           z3="8.11034"
                           zFract="0.31214505"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78124"
                           xFract="0.48690927"
                           y3="0.18233"
                           yFract="0.02347859"
                           z3="8.8469"
                           zFract="0.34049325"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62138"
                           xFract="0.98140308"
                           y3="4.17663"
                           yFract="0.53782353"
                           z3="8.24728"
                           zFract="0.3174155"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.39662"
                           xFract="0.05107265"
                           y3="0.17116"
                           yFract="0.02204023"
                           z3="8.42351"
                           zFract="0.32419812"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27564"
                           xFract="0.29303356"
                           y3="1.9670"
                           yFract="0.25329007"
                           z3="11.05315"
                           zFract="0.42540585"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83887"
                           xFract="0.2367908"
                           y3="6.25562"
                           yFract="0.80553452"
                           z3="10.97499"
                           zFract="0.42239768"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87685"
                           xFract="0.49922094"
                           y3="4.44416"
                           yFract="0.5722733"
                           z3="10.95264"
                           zFract="0.42153749"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1675"
                           xFract="0.02156893"
                           y3="4.15294"
                           yFract="0.53477298"
                           z3="11.2214"
                           zFract="0.43188134"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98558"
                           xFract="0.25568261"
                           y3="4.14702"
                           yFract="0.53401066"
                           z3="11.3359"
                           zFract="0.43628813"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.391">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95483"
                           xFract="0.25172294"
                           y3="3.93644"
                           yFract="0.50689433"
                           z3="6.68551"
                           zFract="0.2573072"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96865"
                           xFract="0.25350254"
                           y3="0.14592"
                           yFract="0.01879008"
                           z3="7.01658"
                           zFract="0.27004919"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78956"
                           xFract="0.7455201"
                           y3="3.80697"
                           yFract="0.49022251"
                           z3="6.87604"
                           zFract="0.26464018"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75159"
                           xFract="0.74063071"
                           y3="7.57255"
                           yFract="0.97511525"
                           z3="6.96844"
                           zFract="0.26819641"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91091"
                           xFract="0.50360684"
                           y3="2.29611"
                           yFract="0.29566947"
                           z3="9.78673"
                           zFract="0.37666477"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60089"
                           xFract="0.46368565"
                           y3="6.14116"
                           yFract="0.79079554"
                           z3="9.68189"
                           zFract="0.37262976"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1216"
                           xFract="0.0156584"
                           y3="2.18796"
                           yFract="0.28174303"
                           z3="9.86211"
                           zFract="0.37956594"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12397"
                           xFract="0.01596358"
                           y3="5.86144"
                           yFract="0.75477607"
                           z3="9.56254"
                           zFract="0.3680363"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00144"
                           xFract="0.2577249"
                           y3="1.93031"
                           yFract="0.24856551"
                           z3="5.39957"
                           zFract="0.20781485"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.01101"
                           xFract="0.25895722"
                           y3="5.83676"
                           yFract="0.75159803"
                           z3="5.33814"
                           zFract="0.20545057"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.77788"
                           xFract="0.74401607"
                           y3="1.8784"
                           yFract="0.24188107"
                           z3="5.61315"
                           zFract="0.21603496"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71298"
                           xFract="0.73565891"
                           y3="5.61221"
                           yFract="0.72268279"
                           z3="5.44279"
                           zFract="0.20947827"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83196"
                           xFract="0.49344047"
                           y3="3.78126"
                           yFract="0.48691184"
                           z3="5.44266"
                           zFract="0.20947326"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85781"
                           xFract="0.49676917"
                           y3="7.71122"
                           yFract="0.99297175"
                           z3="5.69994"
                           zFract="0.21937527"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07817"
                           xFract="0.01006593"
                           y3="3.88495"
                           yFract="0.50026398"
                           z3="5.48084"
                           zFract="0.21094271"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00516"
                           xFract="0.00066445"
                           y3="7.68293"
                           yFract="0.98932885"
                           z3="5.59052"
                           zFract="0.21516399"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.07531"
                           xFract="0.26723712"
                           y3="2.37806"
                           yFract="0.30622215"
                           z3="8.30326"
                           zFract="0.31957002"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99066"
                           xFract="0.25633676"
                           y3="6.00171"
                           yFract="0.7728386"
                           z3="8.1675"
                           zFract="0.31434498"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75659"
                           xFract="0.74127456"
                           y3="2.0546"
                           yFract="0.2645703"
                           z3="8.62475"
                           zFract="0.3319433"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.85216"
                           xFract="0.75358109"
                           y3="6.40941"
                           yFract="0.82533802"
                           z3="9.18884"
                           zFract="0.3536536"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01104"
                           xFract="0.51650055"
                           y3="4.13392"
                           yFract="0.53232378"
                           z3="8.10867"
                           zFract="0.31208078"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77661"
                           xFract="0.48631306"
                           y3="0.17302"
                           yFract="0.02227974"
                           z3="8.83659"
                           zFract="0.34009645"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.62657"
                           xFract="0.98207139"
                           y3="4.18083"
                           yFract="0.53836437"
                           z3="8.24718"
                           zFract="0.31741165"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.40221"
                           xFract="0.05179247"
                           y3="0.16348"
                           yFract="0.02105128"
                           z3="8.42476"
                           zFract="0.32424623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27309"
                           xFract="0.29270519"
                           y3="1.96047"
                           yFract="0.2524492"
                           z3="11.04527"
                           zFract="0.42510257"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84037"
                           xFract="0.23698396"
                           y3="6.25316"
                           yFract="0.80521775"
                           z3="10.97942"
                           zFract="0.42256818"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87185"
                           xFract="0.49857709"
                           y3="4.44538"
                           yFract="0.5724304"
                           z3="10.96087"
                           zFract="0.42185424"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15882"
                           xFract="0.02045121"
                           y3="4.15927"
                           yFract="0.53558809"
                           z3="11.22311"
                           zFract="0.43194715"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99028"
                           xFract="0.25628783"
                           y3="4.14946"
                           yFract="0.53432486"
                           z3="11.3335"
                           zFract="0.43619576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s10s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.392">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95367"
                           xFract="0.25157357"
                           y3="3.93498"
                           yFract="0.50670633"
                           z3="6.68434"
                           zFract="0.25726217"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96884"
                           xFract="0.253527"
                           y3="0.14459"
                           yFract="0.01861882"
                           z3="7.01581"
                           zFract="0.27001955"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79069"
                           xFract="0.74566561"
                           y3="3.80498"
                           yFract="0.48996626"
                           z3="6.87407"
                           zFract="0.26456436"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75227"
                           xFract="0.74071828"
                           y3="7.57134"
                           yFract="0.97495944"
                           z3="6.96897"
                           zFract="0.26821681"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91113"
                           xFract="0.50363517"
                           y3="2.29767"
                           yFract="0.29587035"
                           z3="9.78749"
                           zFract="0.37669402"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60079"
                           xFract="0.46367277"
                           y3="6.14064"
                           yFract="0.79072858"
                           z3="9.68133"
                           zFract="0.37260821"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12099"
                           xFract="0.01557985"
                           y3="2.19029"
                           yFract="0.28204306"
                           z3="9.8602"
                           zFract="0.37949243"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12415"
                           xFract="0.01598676"
                           y3="5.86207"
                           yFract="0.75485719"
                           z3="9.56116"
                           zFract="0.36798319"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00291"
                           xFract="0.25791419"
                           y3="1.92253"
                           yFract="0.24756368"
                           z3="5.40996"
                           zFract="0.20821473"/>
                     <atom elementType="O"
                           id="a30"
                           x3="2.00265"
                           xFract="0.25788071"
                           y3="5.83764"
                           yFract="0.75171135"
                           z3="5.33666"
                           zFract="0.20539361"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7889"
                           xFract="0.74543511"
                           y3="1.88277"
                           yFract="0.24244379"
                           z3="5.60885"
                           zFract="0.21586947"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.71936"
                           xFract="0.73648047"
                           y3="5.60259"
                           yFract="0.72144402"
                           z3="5.44103"
                           zFract="0.20941053"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8221"
                           xFract="0.4921708"
                           y3="3.77614"
                           yFract="0.48625254"
                           z3="5.43557"
                           zFract="0.20920039"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85089"
                           xFract="0.49587808"
                           y3="7.7100"
                           yFract="0.99281465"
                           z3="5.70283"
                           zFract="0.2194865"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08982"
                           xFract="0.0115661"
                           y3="3.87685"
                           yFract="0.49922094"
                           z3="5.48815"
                           zFract="0.21122405"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.00167"
                           xFract="0.00021505"
                           y3="7.67473"
                           yFract="0.98827294"
                           z3="5.58084"
                           zFract="0.21479144"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.06929"
                           xFract="0.26646192"
                           y3="2.37767"
                           yFract="0.30617193"
                           z3="8.30165"
                           zFract="0.31950806"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99438"
                           xFract="0.25681578"
                           y3="6.0055"
                           yFract="0.77332664"
                           z3="8.16118"
                           zFract="0.31410175"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74925"
                           xFract="0.74032939"
                           y3="2.05489"
                           yFract="0.26460764"
                           z3="8.62982"
                           zFract="0.33213843"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8633"
                           xFract="0.75501558"
                           y3="6.41463"
                           yFract="0.8260102"
                           z3="9.18163"
                           zFract="0.35337611"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01216"
                           xFract="0.51664478"
                           y3="4.12997"
                           yFract="0.53181514"
                           z3="8.10721"
                           zFract="0.31202459"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7717"
                           xFract="0.48568081"
                           y3="0.16549"
                           yFract="0.0213101"
                           z3="8.82521"
                           zFract="0.33965846"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.63176"
                           xFract="0.9827397"
                           y3="4.18443"
                           yFract="0.53882794"
                           z3="8.24674"
                           zFract="0.31739472"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.40688"
                           xFract="0.05239383"
                           y3="0.15609"
                           yFract="0.02009967"
                           z3="8.42657"
                           zFract="0.32431589"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.27025"
                           xFract="0.29233949"
                           y3="1.95436"
                           yFract="0.25166242"
                           z3="11.03757"
                           zFract="0.42480622"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84144"
                           xFract="0.23712174"
                           y3="6.2506"
                           yFract="0.8048881"
                           z3="10.98391"
                           zFract="0.42274099"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86677"
                           xFract="0.49792294"
                           y3="4.4455"
                           yFract="0.57244585"
                           z3="10.96935"
                           zFract="0.42218061"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1498"
                           xFract="0.01928971"
                           y3="4.16514"
                           yFract="0.53634397"
                           z3="11.22423"
                           zFract="0.43199026"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99509"
                           xFract="0.25690721"
                           y3="4.15197"
                           yFract="0.53464807"
                           z3="11.33114"
                           zFract="0.43610493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1O0O4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.393">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95257"
                           xFract="0.25143192"
                           y3="3.93355"
                           yFract="0.50652219"
                           z3="6.68327"
                           zFract="0.25722099"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96901"
                           xFract="0.25354889"
                           y3="0.14329"
                           yFract="0.01845142"
                           z3="7.01496"
                           zFract="0.26998684"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7918"
                           xFract="0.74580855"
                           y3="3.80292"
                           yFract="0.489701"
                           z3="6.87211"
                           zFract="0.26448893"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75302"
                           xFract="0.74081485"
                           y3="7.57023"
                           yFract="0.9748165"
                           z3="6.96953"
                           zFract="0.26823836"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91127"
                           xFract="0.5036532"
                           y3="2.29932"
                           yFract="0.29608282"
                           z3="9.78817"
                           zFract="0.37672019"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6008"
                           xFract="0.46367406"
                           y3="6.13991"
                           yFract="0.79063458"
                           z3="9.68085"
                           zFract="0.37258973"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12047"
                           xFract="0.01551289"
                           y3="2.19264"
                           yFract="0.28234567"
                           z3="9.85823"
                           zFract="0.37941661"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12434"
                           xFract="0.01601123"
                           y3="5.86273"
                           yFract="0.75494218"
                           z3="9.55987"
                           zFract="0.36793354"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00372"
                           xFract="0.25801849"
                           y3="1.91476"
                           yFract="0.24656314"
                           z3="5.42068"
                           zFract="0.20862731"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.99391"
                           xFract="0.25675526"
                           y3="5.83833"
                           yFract="0.7518002"
                           z3="5.3357"
                           zFract="0.20535666"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.80007"
                           xFract="0.74687347"
                           y3="1.88747"
                           yFract="0.24304901"
                           z3="5.60446"
                           zFract="0.21570051"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.72608"
                           xFract="0.7373458"
                           y3="5.59334"
                           yFract="0.7202529"
                           z3="5.4399"
                           zFract="0.20936704"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81243"
                           xFract="0.4909256"
                           y3="3.77121"
                           yFract="0.48561771"
                           z3="5.4285"
                           zFract="0.20892828"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84395"
                           xFract="0.49498442"
                           y3="7.70884"
                           yFract="0.99266528"
                           z3="5.70549"
                           zFract="0.21958888"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10093"
                           xFract="0.01299673"
                           y3="3.86856"
                           yFract="0.49815344"
                           z3="5.49531"
                           zFract="0.21149962"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76394"
                           xFract="0.99976049"
                           y3="7.66661"
                           yFract="0.98722733"
                           z3="5.57107"
                           zFract="0.21441542"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.06305"
                           xFract="0.2656584"
                           y3="2.37686"
                           yFract="0.30606763"
                           z3="8.30005"
                           zFract="0.31944648"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99789"
                           xFract="0.25726776"
                           y3="6.00835"
                           yFract="0.77369363"
                           z3="8.15464"
                           zFract="0.31385004"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74235"
                           xFract="0.73944088"
                           y3="2.05519"
                           yFract="0.26464627"
                           z3="8.63488"
                           zFract="0.33233318"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.87438"
                           xFract="0.75644235"
                           y3="6.41974"
                           yFract="0.82666821"
                           z3="9.17435"
                           zFract="0.35309592"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01344"
                           xFract="0.5168096"
                           y3="4.12627"
                           yFract="0.53133869"
                           z3="8.10597"
                           zFract="0.31197686"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76656"
                           xFract="0.48501893"
                           y3="0.15974"
                           yFract="0.02056968"
                           z3="8.81276"
                           zFract="0.3391793"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6369"
                           xFract="0.98340158"
                           y3="4.1874"
                           yFract="0.53921038"
                           z3="8.24593"
                           zFract="0.31736354"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41057"
                           xFract="0.05286899"
                           y3="0.14906"
                           yFract="0.01919442"
                           z3="8.42893"
                           zFract="0.32440672"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26711"
                           xFract="0.29193515"
                           y3="1.94864"
                           yFract="0.25092585"
                           z3="11.03006"
                           zFract="0.42451718"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84211"
                           xFract="0.23720801"
                           y3="6.24794"
                           yFract="0.80454557"
                           z3="10.98842"
                           zFract="0.42291457"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86166"
                           xFract="0.49726493"
                           y3="4.44455"
                           yFract="0.57232352"
                           z3="10.97805"
                           zFract="0.42251545"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14056"
                           xFract="0.01809987"
                           y3="4.17052"
                           yFract="0.53703675"
                           z3="11.22473"
                           zFract="0.4320095"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99998"
                           xFract="0.25753689"
                           y3="4.15455"
                           yFract="0.5349803"
                           z3="11.32883"
                           zFract="0.43601603"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.394">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95152"
                           xFract="0.25129671"
                           y3="3.93217"
                           yFract="0.50634448"
                           z3="6.68229"
                           zFract="0.25718327"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96918"
                           xFract="0.25357078"
                           y3="0.14203"
                           yFract="0.01828917"
                           z3="7.01402"
                           zFract="0.26995066"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79289"
                           xFract="0.7459489"
                           y3="3.8008"
                           yFract="0.489428"
                           z3="6.87015"
                           zFract="0.26441349"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75384"
                           xFract="0.74092045"
                           y3="7.56922"
                           yFract="0.97468645"
                           z3="6.97012"
                           zFract="0.26826107"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91134"
                           xFract="0.50366221"
                           y3="2.30107"
                           yFract="0.29630817"
                           z3="9.78877"
                           zFract="0.37674328"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60092"
                           xFract="0.46368951"
                           y3="6.13897"
                           yFract="0.79051353"
                           z3="9.68046"
                           zFract="0.37257472"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12003"
                           xFract="0.01545623"
                           y3="2.19501"
                           yFract="0.28265085"
                           z3="9.85622"
                           zFract="0.37933925"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12455"
                           xFract="0.01603827"
                           y3="5.86341"
                           yFract="0.75502975"
                           z3="9.55869"
                           zFract="0.36788813"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00389"
                           xFract="0.25804038"
                           y3="1.90701"
                           yFract="0.24556517"
                           z3="5.43166"
                           zFract="0.2090499"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.98487"
                           xFract="0.25559118"
                           y3="5.83884"
                           yFract="0.75186587"
                           z3="5.33523"
                           zFract="0.20533857"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81138"
                           xFract="0.74832986"
                           y3="1.89248"
                           yFract="0.24369415"
                           z3="5.6000"
                           zFract="0.21552885"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.73307"
                           xFract="0.7382459"
                           y3="5.58448"
                           yFract="0.719112"
                           z3="5.43938"
                           zFract="0.20934702"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80301"
                           xFract="0.48971259"
                           y3="3.76651"
                           yFract="0.48501249"
                           z3="5.42149"
                           zFract="0.20865849"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8371"
                           xFract="0.49410235"
                           y3="7.70772"
                           yFract="0.99252105"
                           z3="5.70791"
                           zFract="0.21968202"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11144"
                           xFract="0.0143501"
                           y3="3.8601"
                           yFract="0.49706405"
                           z3="5.50225"
                           zFract="0.21176672"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76036"
                           xFract="0.99929949"
                           y3="7.65862"
                           yFract="0.98619846"
                           z3="5.56123"
                           zFract="0.2140367"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05662"
                           xFract="0.26483041"
                           y3="2.37564"
                           yFract="0.30591053"
                           z3="8.29849"
                           zFract="0.31938644"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00124"
                           xFract="0.25769914"
                           y3="6.01024"
                           yFract="0.77393701"
                           z3="8.14795"
                           zFract="0.31359256"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73594"
                           xFract="0.73861547"
                           y3="2.05546"
                           yFract="0.26468104"
                           z3="8.63993"
                           zFract="0.33252754"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88529"
                           xFract="0.75784723"
                           y3="6.42475"
                           yFract="0.82731335"
                           z3="9.1670"
                           zFract="0.35281304"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01488"
                           xFract="0.51699503"
                           y3="4.12282"
                           yFract="0.53089443"
                           z3="8.10496"
                           zFract="0.31193799"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7612"
                           xFract="0.48432872"
                           y3="0.15577"
                           yFract="0.02005846"
                           z3="8.79929"
                           zFract="0.33866087"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64196"
                           xFract="0.98405316"
                           y3="4.18968"
                           yFract="0.53950398"
                           z3="8.24475"
                           zFract="0.31731813"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41326"
                           xFract="0.05321538"
                           y3="0.14243"
                           yFract="0.01834067"
                           z3="8.43187"
                           zFract="0.32451987"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26368"
                           xFract="0.29149347"
                           y3="1.94332"
                           yFract="0.2502408"
                           z3="11.02273"
                           zFract="0.42423507"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84244"
                           xFract="0.23725051"
                           y3="6.24516"
                           yFract="0.80418759"
                           z3="10.99294"
                           zFract="0.42308853"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85657"
                           xFract="0.49660949"
                           y3="4.44255"
                           yFract="0.57206598"
                           z3="10.98692"
                           zFract="0.42285683"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1312"
                           xFract="0.01689459"
                           y3="4.1754"
                           yFract="0.53766515"
                           z3="11.22463"
                           zFract="0.43200565"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00489"
                           xFract="0.25816915"
                           y3="4.15719"
                           yFract="0.53532025"
                           z3="11.32657"
                           zFract="0.43592904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.395">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.95053"
                           xFract="0.25116923"
                           y3="3.93082"
                           yFract="0.50617065"
                           z3="6.68143"
                           zFract="0.25715017"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96934"
                           xFract="0.25359139"
                           y3="0.1408"
                           yFract="0.01813078"
                           z3="7.01298"
                           zFract="0.26991063"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79396"
                           xFract="0.74608669"
                           y3="3.79861"
                           yFract="0.489146"
                           z3="6.8682"
                           zFract="0.26433844"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75473"
                           xFract="0.74103505"
                           y3="7.56833"
                           yFract="0.97457184"
                           z3="6.97074"
                           zFract="0.26828493"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91133"
                           xFract="0.50366092"
                           y3="2.3029"
                           yFract="0.29654382"
                           z3="9.78931"
                           zFract="0.37676407"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60116"
                           xFract="0.46372042"
                           y3="6.13783"
                           yFract="0.79036674"
                           z3="9.68015"
                           zFract="0.37256279"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11967"
                           xFract="0.01540987"
                           y3="2.19742"
                           yFract="0.28296119"
                           z3="9.85417"
                           zFract="0.37926035"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12479"
                           xFract="0.01606918"
                           y3="5.86411"
                           yFract="0.75511988"
                           z3="9.55761"
                           zFract="0.36784656"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00343"
                           xFract="0.25798115"
                           y3="1.89928"
                           yFract="0.24456978"
                           z3="5.44284"
                           zFract="0.20948019"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9756"
                           xFract="0.25439749"
                           y3="5.83917"
                           yFract="0.75190837"
                           z3="5.33522"
                           zFract="0.20533819"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82277"
                           xFract="0.74979654"
                           y3="1.89776"
                           yFract="0.24437405"
                           z3="5.5955"
                           zFract="0.21535566"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.74029"
                           xFract="0.73917562"
                           y3="5.57599"
                           yFract="0.71801875"
                           z3="5.43949"
                           zFract="0.20935126"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79391"
                           xFract="0.48854078"
                           y3="3.76204"
                           yFract="0.48443689"
                           z3="5.41454"
                           zFract="0.208391"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.83041"
                           xFract="0.49324088"
                           y3="7.70663"
                           yFract="0.99238069"
                           z3="5.71007"
                           zFract="0.21976515"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12127"
                           xFract="0.01561591"
                           y3="3.85151"
                           yFract="0.49595792"
                           z3="5.50892"
                           zFract="0.21202343"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75669"
                           xFract="0.99882691"
                           y3="7.65077"
                           yFract="0.98518762"
                           z3="5.55136"
                           zFract="0.21365683"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05001"
                           xFract="0.26397924"
                           y3="2.37402"
                           yFract="0.30570192"
                           z3="8.2970"
                           zFract="0.31932909"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00444"
                           xFract="0.25811121"
                           y3="6.01111"
                           yFract="0.77404904"
                           z3="8.14117"
                           zFract="0.31333161"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73006"
                           xFract="0.7378583"
                           y3="2.05568"
                           yFract="0.26470937"
                           z3="8.64492"
                           zFract="0.33271959"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89587"
                           xFract="0.75920961"
                           y3="6.42968"
                           yFract="0.82794818"
                           z3="9.15957"
                           zFract="0.35252708"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01649"
                           xFract="0.51720235"
                           y3="4.11962"
                           yFract="0.53048237"
                           z3="8.10419"
                           zFract="0.31190835"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75563"
                           xFract="0.48361148"
                           y3="0.15352"
                           yFract="0.01976873"
                           z3="8.78484"
                           zFract="0.33810473"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64689"
                           xFract="0.98468799"
                           y3="4.19127"
                           yFract="0.53970872"
                           z3="8.24319"
                           zFract="0.31725809"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41491"
                           xFract="0.05342785"
                           y3="0.13623"
                           yFract="0.0175423"
                           z3="8.43536"
                           zFract="0.32465419"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.26001"
                           xFract="0.29102089"
                           y3="1.93839"
                           yFract="0.24960596"
                           z3="11.0156"
                           zFract="0.42396065"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84248"
                           xFract="0.23725566"
                           y3="6.24229"
                           yFract="0.80381802"
                           z3="10.99742"
                           zFract="0.42326095"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85161"
                           xFract="0.4959708"
                           y3="4.43957"
                           yFract="0.57168225"
                           z3="10.99592"
                           zFract="0.42320322"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12181"
                           xFract="0.01568544"
                           y3="4.17977"
                           yFract="0.53822787"
                           z3="11.22391"
                           zFract="0.43197794"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00979"
                           xFract="0.25880012"
                           y3="4.15991"
                           yFract="0.5356705"
                           z3="11.32436"
                           zFract="0.43584399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.396">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94959"
                           xFract="0.25104819"
                           y3="3.92951"
                           yFract="0.50600196"
                           z3="6.68068"
                           zFract="0.2571213"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9695"
                           xFract="0.25361199"
                           y3="0.13961"
                           yFract="0.01797754"
                           z3="7.01186"
                           zFract="0.26986753"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79502"
                           xFract="0.74622318"
                           y3="3.79637"
                           yFract="0.48885755"
                           z3="6.86627"
                           zFract="0.26426416"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75568"
                           xFract="0.74115738"
                           y3="7.56753"
                           yFract="0.97446882"
                           z3="6.97138"
                           zFract="0.26830956"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91122"
                           xFract="0.50364676"
                           y3="2.30482"
                           yFract="0.29679106"
                           z3="9.78977"
                           zFract="0.37678177"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6015"
                           xFract="0.4637642"
                           y3="6.1365"
                           yFract="0.79019547"
                           z3="9.67992"
                           zFract="0.37255394"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1194"
                           xFract="0.01537511"
                           y3="2.19986"
                           yFract="0.28327539"
                           z3="9.85207"
                           zFract="0.37917953"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12507"
                           xFract="0.01610523"
                           y3="5.86484"
                           yFract="0.75521389"
                           z3="9.55663"
                           zFract="0.36780884"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00238"
                           xFract="0.25784594"
                           y3="1.89161"
                           yFract="0.24358212"
                           z3="5.45415"
                           zFract="0.20991548"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.96616"
                           xFract="0.2531819"
                           y3="5.83932"
                           yFract="0.75192768"
                           z3="5.33563"
                           zFract="0.20535397"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8342"
                           xFract="0.75126838"
                           y3="1.90325"
                           yFract="0.245081"
                           z3="5.59097"
                           zFract="0.21518131"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7477"
                           xFract="0.7401298"
                           y3="5.56789"
                           yFract="0.71697571"
                           z3="5.44021"
                           zFract="0.20937897"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78515"
                           xFract="0.48741276"
                           y3="3.75783"
                           yFract="0.48389477"
                           z3="5.40769"
                           zFract="0.20812736"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82397"
                           xFract="0.4924116"
                           y3="7.70557"
                           yFract="0.9922442"
                           z3="5.71195"
                           zFract="0.21983751"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.13037"
                           xFract="0.01678771"
                           y3="3.84281"
                           yFract="0.49483762"
                           z3="5.51527"
                           zFract="0.21226783"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75292"
                           xFract="0.99834145"
                           y3="7.64307"
                           yFract="0.98419609"
                           z3="5.54151"
                           zFract="0.21327773"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04326"
                           xFract="0.26311005"
                           y3="2.37203"
                           yFract="0.30544567"
                           z3="8.29561"
                           zFract="0.31927559"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0075"
                           xFract="0.25850524"
                           y3="6.01092"
                           yFract="0.77402457"
                           z3="8.13438"
                           zFract="0.31307029"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72473"
                           xFract="0.73717196"
                           y3="2.05584"
                           yFract="0.26472997"
                           z3="8.64986"
                           zFract="0.33290972"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.90602"
                           xFract="0.76051662"
                           y3="6.43449"
                           yFract="0.82856757"
                           z3="9.15205"
                           zFract="0.35223765"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01827"
                           xFract="0.51743156"
                           y3="4.11668"
                           yFract="0.53010379"
                           z3="8.10365"
                           zFract="0.31188757"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74987"
                           xFract="0.48286976"
                           y3="0.15293"
                           yFract="0.01969276"
                           z3="8.76948"
                           zFract="0.33751357"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65163"
                           xFract="0.98529836"
                           y3="4.19215"
                           yFract="0.53982204"
                           z3="8.24124"
                           zFract="0.31718304"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41551"
                           xFract="0.05350511"
                           y3="0.13049"
                           yFract="0.01680316"
                           z3="8.43943"
                           zFract="0.32481083"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2561"
                           xFract="0.2905174"
                           y3="1.93387"
                           yFract="0.24902393"
                           z3="11.00867"
                           zFract="0.42369393"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84228"
                           xFract="0.23722991"
                           y3="6.23931"
                           yFract="0.80343429"
                           z3="11.00183"
                           zFract="0.42343068"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8468"
                           xFract="0.49535141"
                           y3="4.43566"
                           yFract="0.57117876"
                           z3="11.00498"
                           zFract="0.42355192"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11249"
                           xFract="0.01448531"
                           y3="4.18363"
                           yFract="0.53872492"
                           z3="11.22259"
                           zFract="0.43192714"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01463"
                           xFract="0.25942337"
                           y3="4.16268"
                           yFract="0.5360272"
                           z3="11.32221"
                           zFract="0.43576124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.397">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94871"
                           xFract="0.25093487"
                           y3="3.92824"
                           yFract="0.50583842"
                           z3="6.68004"
                           zFract="0.25709667"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96963"
                           xFract="0.25362873"
                           y3="0.13846"
                           yFract="0.01782946"
                           z3="7.01066"
                           zFract="0.26982134"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79606"
                           xFract="0.7463571"
                           y3="3.79406"
                           yFract="0.4885601"
                           z3="6.86434"
                           zFract="0.26418988"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7567"
                           xFract="0.74128873"
                           y3="7.56684"
                           yFract="0.97437997"
                           z3="6.97205"
                           zFract="0.26833535"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91102"
                           xFract="0.503621"
                           y3="2.30683"
                           yFract="0.29704989"
                           z3="9.79016"
                           zFract="0.37679678"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60195"
                           xFract="0.46382214"
                           y3="6.13499"
                           yFract="0.79000103"
                           z3="9.67977"
                           zFract="0.37254817"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11922"
                           xFract="0.01535193"
                           y3="2.20232"
                           yFract="0.28359216"
                           z3="9.84993"
                           zFract="0.37909717"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12538"
                           xFract="0.01614515"
                           y3="5.86559"
                           yFract="0.75531046"
                           z3="9.55576"
                           zFract="0.36777536"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="2.00074"
                           xFract="0.25763476"
                           y3="1.88402"
                           yFract="0.24260475"
                           z3="5.46552"
                           zFract="0.21035308"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.95662"
                           xFract="0.25195344"
                           y3="5.83928"
                           yFract="0.75192253"
                           z3="5.33645"
                           zFract="0.20538553"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8456"
                           xFract="0.75273636"
                           y3="1.90895"
                           yFract="0.24581498"
                           z3="5.58645"
                           zFract="0.21500735"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.75523"
                           xFract="0.74109944"
                           y3="5.56017"
                           yFract="0.71598161"
                           z3="5.44152"
                           zFract="0.20942939"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77679"
                           xFract="0.48633624"
                           y3="3.75392"
                           yFract="0.48339128"
                           z3="5.40097"
                           zFract="0.20786873"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81785"
                           xFract="0.49162353"
                           y3="7.70451"
                           yFract="0.9921077"
                           z3="5.71353"
                           zFract="0.21989832"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.13866"
                           xFract="0.01785521"
                           y3="3.83405"
                           yFract="0.4937096"
                           z3="5.52125"
                           zFract="0.21249798"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74902"
                           xFract="0.99783924"
                           y3="7.63555"
                           yFract="0.98322774"
                           z3="5.53167"
                           zFract="0.21289902"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03637"
                           xFract="0.26222282"
                           y3="2.36969"
                           yFract="0.30514435"
                           z3="8.29431"
                           zFract="0.31922556"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01044"
                           xFract="0.25888382"
                           y3="6.00967"
                           yFract="0.77386361"
                           z3="8.12764"
                           zFract="0.31281088"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71997"
                           xFract="0.73655902"
                           y3="2.05592"
                           yFract="0.26474027"
                           z3="8.65471"
                           zFract="0.33309638"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.91561"
                           xFract="0.76175153"
                           y3="6.43921"
                           yFract="0.82917536"
                           z3="9.14448"
                           zFract="0.3519463"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02021"
                           xFract="0.51768137"
                           y3="4.11402"
                           yFract="0.52976126"
                           z3="8.10335"
                           zFract="0.31187602"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74397"
                           xFract="0.48211002"
                           y3="0.15391"
                           yFract="0.01981895"
                           z3="8.75328"
                           zFract="0.33689007"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65615"
                           xFract="0.9858804"
                           y3="4.19233"
                           yFract="0.53984522"
                           z3="8.23893"
                           zFract="0.31709413"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41504"
                           xFract="0.05344459"
                           y3="0.12525"
                           yFract="0.01612841"
                           z3="8.44404"
                           zFract="0.32498826"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2520"
                           xFract="0.28998944"
                           y3="1.92976"
                           yFract="0.24849468"
                           z3="11.00195"
                           zFract="0.4234353"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84189"
                           xFract="0.23717969"
                           y3="6.23622"
                           yFract="0.80303639"
                           z3="11.00614"
                           zFract="0.42359656"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84225"
                           xFract="0.49476551"
                           y3="4.43087"
                           yFract="0.57056195"
                           z3="11.01405"
                           zFract="0.423901"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10333"
                           xFract="0.01330578"
                           y3="4.18697"
                           yFract="0.53915501"
                           z3="11.22067"
                           zFract="0.43185324"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01939"
                           xFract="0.26003631"
                           y3="4.16552"
                           yFract="0.5363929"
                           z3="11.32013"
                           zFract="0.43568119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.398">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94789"
                           xFract="0.25082928"
                           y3="3.9270"
                           yFract="0.50567875"
                           z3="6.67953"
                           zFract="0.25707704"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96976"
                           xFract="0.25364547"
                           y3="0.13733"
                           yFract="0.01768395"
                           z3="7.00937"
                           zFract="0.26977169"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7971"
                           xFract="0.74649102"
                           y3="3.79169"
                           yFract="0.48825491"
                           z3="6.86243"
                           zFract="0.26411637"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75779"
                           xFract="0.74142909"
                           y3="7.56626"
                           yFract="0.97430529"
                           z3="6.97273"
                           zFract="0.26836152"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91073"
                           xFract="0.50358366"
                           y3="2.3089"
                           yFract="0.29731644"
                           z3="9.79047"
                           zFract="0.37680871"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60251"
                           xFract="0.46389425"
                           y3="6.13331"
                           yFract="0.7897847"
                           z3="9.67969"
                           zFract="0.37254509"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11912"
                           xFract="0.01533905"
                           y3="2.20482"
                           yFract="0.28391408"
                           z3="9.84774"
                           zFract="0.37901288"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12574"
                           xFract="0.01619151"
                           y3="5.86635"
                           yFract="0.75540833"
                           z3="9.55499"
                           zFract="0.36774572"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99855"
                           xFract="0.25735275"
                           y3="1.87652"
                           yFract="0.24163898"
                           z3="5.47691"
                           zFract="0.21079145"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.94702"
                           xFract="0.25071725"
                           y3="5.83904"
                           yFract="0.75189163"
                           z3="5.33764"
                           zFract="0.20543133"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85692"
                           xFract="0.75419403"
                           y3="1.91482"
                           yFract="0.24657086"
                           z3="5.58196"
                           zFract="0.21483454"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.76284"
                           xFract="0.74207937"
                           y3="5.55285"
                           yFract="0.71503902"
                           z3="5.44342"
                           zFract="0.20950251"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76888"
                           xFract="0.48531767"
                           y3="3.75033"
                           yFract="0.482929"
                           z3="5.39438"
                           zFract="0.2076151"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81214"
                           xFract="0.49088825"
                           y3="7.70343"
                           yFract="0.99196863"
                           z3="5.71478"
                           zFract="0.21994643"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.14608"
                           xFract="0.01881068"
                           y3="3.8252"
                           yFract="0.49256999"
                           z3="5.5268"
                           zFract="0.21271158"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7450"
                           xFract="0.99732159"
                           y3="7.62825"
                           yFract="0.98228772"
                           z3="5.5219"
                           zFract="0.212523"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02938"
                           xFract="0.26132272"
                           y3="2.36701"
                           yFract="0.30479925"
                           z3="8.29313"
                           zFract="0.31918014"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01329"
                           xFract="0.25925082"
                           y3="6.00733"
                           yFract="0.77356229"
                           z3="8.12101"
                           zFract="0.31255571"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71582"
                           xFract="0.73602462"
                           y3="2.05591"
                           yFract="0.26473898"
                           z3="8.65944"
                           zFract="0.33327842"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92453"
                           xFract="0.76290015"
                           y3="6.44383"
                           yFract="0.82977027"
                           z3="9.13684"
                           zFract="0.35165226"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02231"
                           xFract="0.51795179"
                           y3="4.11166"
                           yFract="0.52945736"
                           z3="8.10329"
                           zFract="0.31187372"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73796"
                           xFract="0.48133611"
                           y3="0.15634"
                           yFract="0.02013186"
                           z3="8.73632"
                           zFract="0.33623733"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66044"
                           xFract="0.98643282"
                           y3="4.19179"
                           yFract="0.53977568"
                           z3="8.23624"
                           zFract="0.3169906"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.41354"
                           xFract="0.05325144"
                           y3="0.12053"
                           yFract="0.01552062"
                           z3="8.4492"
                           zFract="0.32518686"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24769"
                           xFract="0.28943444"
                           y3="1.92604"
                           yFract="0.24801566"
                           z3="10.99546"
                           zFract="0.42318552"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84136"
                           xFract="0.23711144"
                           y3="6.23302"
                           yFract="0.80262433"
                           z3="11.01034"
                           zFract="0.42375821"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83799"
                           xFract="0.49421695"
                           y3="4.42525"
                           yFract="0.56983827"
                           z3="11.02309"
                           zFract="0.42424892"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09441"
                           xFract="0.01215715"
                           y3="4.18979"
                           yFract="0.53951814"
                           z3="11.21814"
                           zFract="0.43175587"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02401"
                           xFract="0.26063123"
                           y3="4.16842"
                           yFract="0.53676633"
                           z3="11.31811"
                           zFract="0.43560344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.399">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94711"
                           xFract="0.25072884"
                           y3="3.92579"
                           yFract="0.50552293"
                           z3="6.67914"
                           zFract="0.25706203"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96986"
                           xFract="0.25365835"
                           y3="0.13625"
                           yFract="0.01754488"
                           z3="7.0080"
                           zFract="0.26971897"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79814"
                           xFract="0.74662495"
                           y3="3.78926"
                           yFract="0.487942"
                           z3="6.86054"
                           zFract="0.26404363"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.75894"
                           xFract="0.74157717"
                           y3="7.56577"
                           yFract="0.97424219"
                           z3="6.97344"
                           zFract="0.26838884"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.91033"
                           xFract="0.50353215"
                           y3="2.31106"
                           yFract="0.29759458"
                           z3="9.79071"
                           zFract="0.37681795"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60316"
                           xFract="0.46397795"
                           y3="6.13147"
                           yFract="0.78954776"
                           z3="9.67967"
                           zFract="0.37254432"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11911"
                           xFract="0.01533776"
                           y3="2.20735"
                           yFract="0.28423987"
                           z3="9.84551"
                           zFract="0.37892705"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12616"
                           xFract="0.01624559"
                           y3="5.86712"
                           yFract="0.75550748"
                           z3="9.55432"
                           zFract="0.36771994"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99584"
                           xFract="0.25700379"
                           y3="1.86911"
                           yFract="0.2406848"
                           z3="5.48822"
                           zFract="0.21122674"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.93743"
                           xFract="0.24948235"
                           y3="5.83862"
                           yFract="0.75183754"
                           z3="5.33919"
                           zFract="0.20549098"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86814"
                           xFract="0.75563883"
                           y3="1.92083"
                           yFract="0.24734477"
                           z3="5.57752"
                           zFract="0.21466366"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77045"
                           xFract="0.74305931"
                           y3="5.54593"
                           yFract="0.71414793"
                           z3="5.44592"
                           zFract="0.20959873"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76146"
                           xFract="0.4843622"
                           y3="3.74707"
                           yFract="0.48250921"
                           z3="5.38794"
                           zFract="0.20736724"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80693"
                           xFract="0.49021736"
                           y3="7.70234"
                           yFract="0.99182827"
                           z3="5.71569"
                           zFract="0.21998145"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.15261"
                           xFract="0.01965155"
                           y3="3.81629"
                           yFract="0.49142265"
                           z3="5.53188"
                           zFract="0.2129071"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74083"
                           xFract="0.99678462"
                           y3="7.62118"
                           yFract="0.98137732"
                           z3="5.51223"
                           zFract="0.21215082"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02231"
                           xFract="0.26041232"
                           y3="2.36402"
                           yFract="0.30441423"
                           z3="8.29208"
                           zFract="0.31913973"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01608"
                           xFract="0.25961009"
                           y3="6.00389"
                           yFract="0.77311932"
                           z3="8.11455"
                           zFract="0.31230708"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71232"
                           xFract="0.73557393"
                           y3="2.05581"
                           yFract="0.26472611"
                           z3="8.66403"
                           zFract="0.33345508"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93265"
                           xFract="0.76394576"
                           y3="6.44837"
                           yFract="0.83035489"
                           z3="9.12915"
                           zFract="0.35135629"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02456"
                           xFract="0.51824152"
                           y3="4.1096"
                           yFract="0.5291921"
                           z3="8.10348"
                           zFract="0.31188103"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.73185"
                           xFract="0.48054933"
                           y3="0.16009"
                           yFract="0.02061475"
                           z3="8.71867"
                           zFract="0.33555803"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66446"
                           xFract="0.98695048"
                           y3="4.19055"
                           yFract="0.53961601"
                           z3="8.23317"
                           zFract="0.31687245"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.4110"
                           xFract="0.05292436"
                           y3="0.11633"
                           yFract="0.01497978"
                           z3="8.45484"
                           zFract="0.32540392"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.24319"
                           xFract="0.28885498"
                           y3="1.92273"
                           yFract="0.24758943"
                           z3="10.98919"
                           zFract="0.4229442"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84074"
                           xFract="0.2370316"
                           y3="6.22972"
                           yFract="0.80219939"
                           z3="11.01439"
                           zFract="0.42391408"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83408"
                           xFract="0.49371346"
                           y3="4.41887"
                           yFract="0.56901671"
                           z3="11.03203"
                           zFract="0.424593"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08577"
                           xFract="0.01104458"
                           y3="4.19207"
                           yFract="0.53981174"
                           z3="11.2150"
                           zFract="0.43163502"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02846"
                           xFract="0.26120425"
                           y3="4.17137"
                           yFract="0.53714621"
                           z3="11.31617"
                           zFract="0.43552878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.400">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94639"
                           xFract="0.25063612"
                           y3="3.92461"
                           yFract="0.50537099"
                           z3="6.67888"
                           zFract="0.25705203"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96994"
                           xFract="0.25366865"
                           y3="0.13519"
                           yFract="0.01740838"
                           z3="7.00656"
                           zFract="0.26966354"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79918"
                           xFract="0.74675887"
                           y3="3.78676"
                           yFract="0.48762008"
                           z3="6.85866"
                           zFract="0.26397127"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76016"
                           xFract="0.74173427"
                           y3="7.56539"
                           yFract="0.97419326"
                           z3="6.97416"
                           zFract="0.26841656"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90982"
                           xFract="0.50346648"
                           y3="2.31328"
                           yFract="0.29788045"
                           z3="9.79088"
                           zFract="0.37682449"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60392"
                           xFract="0.46407582"
                           y3="6.12948"
                           yFract="0.78929151"
                           z3="9.6797"
                           zFract="0.37254547"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11918"
                           xFract="0.01534678"
                           y3="2.20991"
                           yFract="0.28456952"
                           z3="9.84324"
                           zFract="0.37883969"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12662"
                           xFract="0.01630482"
                           y3="5.8679"
                           yFract="0.75560792"
                           z3="9.55376"
                           zFract="0.36769838"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.99263"
                           xFract="0.25659043"
                           y3="1.86181"
                           yFract="0.23974478"
                           z3="5.49939"
                           zFract="0.21165665"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.92788"
                           xFract="0.24825259"
                           y3="5.83801"
                           yFract="0.75175899"
                           z3="5.34107"
                           zFract="0.20556334"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87919"
                           xFract="0.75706173"
                           y3="1.92696"
                           yFract="0.24813413"
                           z3="5.57316"
                           zFract="0.21449585"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.77804"
                           xFract="0.74403667"
                           y3="5.53943"
                           yFract="0.71331093"
                           z3="5.44902"
                           zFract="0.20971804"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75454"
                           xFract="0.48347112"
                           y3="3.74418"
                           yFract="0.48213706"
                           z3="5.38164"
                           zFract="0.20712477"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80225"
                           xFract="0.48961472"
                           y3="7.70121"
                           yFract="0.99168276"
                           z3="5.71622"
                           zFract="0.22000185"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.15815"
                           xFract="0.02036493"
                           y3="3.80735"
                           yFract="0.49027145"
                           z3="5.53643"
                           zFract="0.21308222"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73652"
                           xFract="0.99622962"
                           y3="7.6144"
                           yFract="0.98050426"
                           z3="5.5027"
                           zFract="0.21178404"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01516"
                           xFract="0.25949162"
                           y3="2.36072"
                           yFract="0.30398929"
                           z3="8.29116"
                           zFract="0.31910432"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01885"
                           xFract="0.25996678"
                           y3="5.99936"
                           yFract="0.77253599"
                           z3="8.10831"
                           zFract="0.31206692"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70948"
                           xFract="0.73520822"
                           y3="2.05561"
                           yFract="0.26470035"
                           z3="8.66847"
                           zFract="0.33362597"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93988"
                           xFract="0.76487677"
                           y3="6.45283"
                           yFract="0.8309292"
                           z3="9.12142"
                           zFract="0.35105879"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02697"
                           xFract="0.51855186"
                           y3="4.10786"
                           yFract="0.52896804"
                           z3="8.10395"
                           zFract="0.31189912"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.72569"
                           xFract="0.47975611"
                           y3="0.16498"
                           yFract="0.02124443"
                           z3="8.70044"
                           zFract="0.3348564"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6682"
                           xFract="0.98743207"
                           y3="4.18863"
                           yFract="0.53936877"
                           z3="8.22974"
                           zFract="0.31674043"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.40746"
                           xFract="0.05246852"
                           y3="0.11264"
                           yFract="0.01450462"
                           z3="8.46095"
                           zFract="0.32563908"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.2385"
                           xFract="0.28825105"
                           y3="1.91981"
                           yFract="0.24721342"
                           z3="10.98316"
                           zFract="0.42271212"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84011"
                           xFract="0.23695048"
                           y3="6.22632"
                           yFract="0.80176157"
                           z3="11.01829"
                           zFract="0.42406418"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83058"
                           xFract="0.49326277"
                           y3="4.41179"
                           yFract="0.56810502"
                           z3="11.04083"
                           zFract="0.42493169"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07749"
                           xFract="0.00997837"
                           y3="4.19382"
                           yFract="0.54003709"
                           z3="11.21124"
                           zFract="0.43149031"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03272"
                           xFract="0.26175281"
                           y3="4.17437"
                           yFract="0.53753251"
                           z3="11.3143"
                           zFract="0.43545681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.401">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94573"
                           xFract="0.25055113"
                           y3="3.92347"
                           yFract="0.50522419"
                           z3="6.67876"
                           zFract="0.25704741"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9700"
                           xFract="0.25367638"
                           y3="0.13417"
                           yFract="0.01727704"
                           z3="7.00504"
                           zFract="0.26960504"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80023"
                           xFract="0.74689407"
                           y3="3.78421"
                           yFract="0.48729171"
                           z3="6.8568"
                           zFract="0.26389969"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76144"
                           xFract="0.7418991"
                           y3="7.5651"
                           yFract="0.97415591"
                           z3="6.9749"
                           zFract="0.26844504"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90921"
                           xFract="0.50338793"
                           y3="2.31557"
                           yFract="0.29817533"
                           z3="9.79097"
                           zFract="0.37682795"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60477"
                           xFract="0.46418527"
                           y3="6.12735"
                           yFract="0.78901723"
                           z3="9.67978"
                           zFract="0.37254855"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11934"
                           xFract="0.01536738"
                           y3="2.2125"
                           yFract="0.28490304"
                           z3="9.84092"
                           zFract="0.37875039"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12715"
                           xFract="0.01637307"
                           y3="5.86868"
                           yFract="0.75570836"
                           z3="9.5533"
                           zFract="0.36768068"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98895"
                           xFract="0.25611656"
                           y3="1.85462"
                           yFract="0.23881892"
                           z3="5.51035"
                           zFract="0.21207847"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91844"
                           xFract="0.24703701"
                           y3="5.83722"
                           yFract="0.75165727"
                           z3="5.34324"
                           zFract="0.20564686"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.89001"
                           xFract="0.75845502"
                           y3="1.93316"
                           yFract="0.2489325"
                           z3="5.56887"
                           zFract="0.21433074"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78555"
                           xFract="0.74500373"
                           y3="5.53333"
                           yFract="0.71252543"
                           z3="5.4527"
                           zFract="0.20985968"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74814"
                           xFract="0.48264699"
                           y3="3.74165"
                           yFract="0.48181128"
                           z3="5.37549"
                           zFract="0.20688807"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79818"
                           xFract="0.48909063"
                           y3="7.70005"
                           yFract="0.99153339"
                           z3="5.71635"
                           zFract="0.22000685"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16269"
                           xFract="0.02094955"
                           y3="3.79836"
                           yFract="0.48911381"
                           z3="5.5404"
                           zFract="0.21323501"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73204"
                           xFract="0.99565273"
                           y3="7.60791"
                           yFract="0.97966855"
                           z3="5.49334"
                           zFract="0.2114238"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00794"
                           xFract="0.2585619"
                           y3="2.35714"
                           yFract="0.30352829"
                           z3="8.29037"
                           zFract="0.31907392"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02161"
                           xFract="0.26032218"
                           y3="5.99376"
                           yFract="0.77181488"
                           z3="8.10236"
                           zFract="0.31183792"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70731"
                           xFract="0.73492879"
                           y3="2.05534"
                           yFract="0.26466559"
                           z3="8.67273"
                           zFract="0.33378992"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.9461"
                           xFract="0.76567772"
                           y3="6.4572"
                           yFract="0.83149193"
                           z3="9.11367"
                           zFract="0.35076051"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02951"
                           xFract="0.51887893"
                           y3="4.10644"
                           yFract="0.52878519"
                           z3="8.1047"
                           zFract="0.31192798"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7195"
                           xFract="0.47895903"
                           y3="0.17086"
                           yFract="0.0220016"
                           z3="8.68173"
                           zFract="0.33413631"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67164"
                           xFract="0.98787504"
                           y3="4.18605"
                           yFract="0.53903654"
                           z3="8.22594"
                           zFract="0.31659418"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.40299"
                           xFract="0.05189292"
                           y3="0.10945"
                           yFract="0.01409385"
                           z3="8.46746"
                           zFract="0.32588963"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.23364"
                           xFract="0.28762523"
                           y3="1.91727"
                           yFract="0.24688635"
                           z3="10.97736"
                           zFract="0.4224889"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83951"
                           xFract="0.23687321"
                           y3="6.2228"
                           yFract="0.8013083"
                           z3="11.0220"
                           zFract="0.42420697"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82756"
                           xFract="0.49287388"
                           y3="4.40408"
                           yFract="0.56711221"
                           z3="11.04946"
                           zFract="0.42526383"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06961"
                           xFract="0.00896366"
                           y3="4.19506"
                           yFract="0.54019676"
                           z3="11.20689"
                           zFract="0.43132289"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03674"
                           xFract="0.26227047"
                           y3="4.17742"
                           yFract="0.53792526"
                           z3="11.31251"
                           zFract="0.43538791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.402">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94511"
                           xFract="0.2504713"
                           y3="3.92235"
                           yFract="0.50507997"
                           z3="6.67877"
                           zFract="0.25704779"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.97002"
                           xFract="0.25367895"
                           y3="0.13318"
                           yFract="0.01714955"
                           z3="7.00346"
                           zFract="0.26954423"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80129"
                           xFract="0.74703057"
                           y3="3.78159"
                           yFract="0.48695434"
                           z3="6.85496"
                           zFract="0.26382887"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76278"
                           xFract="0.74207165"
                           y3="7.56492"
                           yFract="0.97413274"
                           z3="6.97565"
                           zFract="0.2684739"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90849"
                           xFract="0.50329522"
                           y3="2.31793"
                           yFract="0.29847923"
                           z3="9.79099"
                           zFract="0.37682872"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60572"
                           xFract="0.46430761"
                           y3="6.12509"
                           yFract="0.78872621"
                           z3="9.6799"
                           zFract="0.37255317"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.11958"
                           xFract="0.01539828"
                           y3="2.21513"
                           yFract="0.2852417"
                           z3="9.83855"
                           zFract="0.37865918"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12774"
                           xFract="0.01644905"
                           y3="5.86946"
                           yFract="0.7558088"
                           z3="9.55293"
                           zFract="0.36766644"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98484"
                           xFract="0.25558732"
                           y3="1.84759"
                           yFract="0.23791367"
                           z3="5.52103"
                           zFract="0.21248951"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90915"
                           xFract="0.24584074"
                           y3="5.83623"
                           yFract="0.75152978"
                           z3="5.34571"
                           zFract="0.20574192"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90055"
                           xFract="0.75981225"
                           y3="1.93941"
                           yFract="0.24973731"
                           z3="5.56466"
                           zFract="0.21416871"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79293"
                           xFract="0.74595405"
                           y3="5.52762"
                           yFract="0.71179016"
                           z3="5.45695"
                           zFract="0.21002325"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7423"
                           xFract="0.48189498"
                           y3="3.73952"
                           yFract="0.481537"
                           z3="5.36951"
                           zFract="0.20665792"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79474"
                           xFract="0.48864766"
                           y3="7.69883"
                           yFract="0.99137629"
                           z3="5.71605"
                           zFract="0.2199953"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16618"
                           xFract="0.02139895"
                           y3="3.78933"
                           yFract="0.48795102"
                           z3="5.54378"
                           zFract="0.2133651"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72736"
                           xFract="0.99505009"
                           y3="7.60175"
                           yFract="0.97887533"
                           z3="5.48419"
                           zFract="0.21107164"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00068"
                           xFract="0.25762703"
                           y3="2.35326"
                           yFract="0.30302866"
                           z3="8.28973"
                           zFract="0.31904929"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02441"
                           xFract="0.26068274"
                           y3="5.98711"
                           yFract="0.77095856"
                           z3="8.09675"
                           zFract="0.31162201"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70581"
                           xFract="0.73473564"
                           y3="2.05498"
                           yFract="0.26461923"
                           z3="8.6768"
                           zFract="0.33394656"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95124"
                           xFract="0.76633959"
                           y3="6.46148"
                           yFract="0.83204306"
                           z3="9.10591"
                           zFract="0.35046185"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03218"
                           xFract="0.51922275"
                           y3="4.10535"
                           yFract="0.52864483"
                           z3="8.10575"
                           zFract="0.31196839"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71328"
                           xFract="0.47815808"
                           y3="0.1776"
                           yFract="0.0228695"
                           z3="8.66258"
                           zFract="0.33339927"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67478"
                           xFract="0.98827938"
                           y3="4.18284"
                           yFract="0.53862319"
                           z3="8.22179"
                           zFract="0.31643446"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.39761"
                           xFract="0.05120013"
                           y3="0.10674"
                           yFract="0.01374488"
                           z3="8.47434"
                           zFract="0.32615443"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22862"
                           xFract="0.2869788"
                           y3="1.91513"
                           yFract="0.24661078"
                           z3="10.9718"
                           zFract="0.42227491"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83902"
                           xFract="0.23681012"
                           y3="6.21918"
                           yFract="0.80084215"
                           z3="11.02549"
                           zFract="0.42434129"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82511"
                           xFract="0.4925584"
                           y3="4.39581"
                           yFract="0.56604728"
                           z3="11.05785"
                           zFract="0.42558674"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06218"
                           xFract="0.0080069"
                           y3="4.19581"
                           yFract="0.54029334"
                           z3="11.20194"
                           zFract="0.43113237"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04049"
                           xFract="0.26275335"
                           y3="4.18051"
                           yFract="0.53832316"
                           z3="11.31081"
                           zFract="0.43532249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.403">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94455"
                           xFract="0.25039919"
                           y3="3.92126"
                           yFract="0.50493961"
                           z3="6.67892"
                           zFract="0.25705357"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.97001"
                           xFract="0.25367766"
                           y3="0.13221"
                           yFract="0.01702465"
                           z3="7.00181"
                           zFract="0.26948073"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80238"
                           xFract="0.74717093"
                           y3="3.77891"
                           yFract="0.48660924"
                           z3="6.85315"
                           zFract="0.26375921"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76418"
                           xFract="0.74225193"
                           y3="7.56483"
                           yFract="0.97412115"
                           z3="6.97641"
                           zFract="0.26850315"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90765"
                           xFract="0.50318705"
                           y3="2.32035"
                           yFract="0.29879085"
                           z3="9.79093"
                           zFract="0.37682641"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60675"
                           xFract="0.46444024"
                           y3="6.12272"
                           yFract="0.78842103"
                           z3="9.68005"
                           zFract="0.37255894"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1199"
                           xFract="0.01543949"
                           y3="2.21779"
                           yFract="0.28558423"
                           z3="9.83612"
                           zFract="0.37856566"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12839"
                           xFract="0.01653275"
                           y3="5.87024"
                           yFract="0.75590924"
                           z3="9.55266"
                           zFract="0.36765605"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.98034"
                           xFract="0.25500785"
                           y3="1.84073"
                           yFract="0.23703031"
                           z3="5.53137"
                           zFract="0.21288747"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90004"
                           xFract="0.24466765"
                           y3="5.83508"
                           yFract="0.7513817"
                           z3="5.34844"
                           zFract="0.20584699"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.91079"
                           xFract="0.76113086"
                           y3="1.94567"
                           yFract="0.25054341"
                           z3="5.56055"
                           zFract="0.21401053"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80014"
                           xFract="0.74688248"
                           y3="5.52235"
                           yFract="0.71111154"
                           z3="5.46175"
                           zFract="0.21020799"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73705"
                           xFract="0.48121893"
                           y3="3.73779"
                           yFract="0.48131422"
                           z3="5.36369"
                           zFract="0.20643392"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79197"
                           xFract="0.48829097"
                           y3="7.69754"
                           yFract="0.99121018"
                           z3="5.71528"
                           zFract="0.21996567"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1686"
                           xFract="0.02171058"
                           y3="3.78029"
                           yFract="0.48678694"
                           z3="5.54653"
                           zFract="0.21347094"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72246"
                           xFract="0.99441912"
                           y3="7.59597"
                           yFract="0.97813104"
                           z3="5.47527"
                           zFract="0.21072833"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9934"
                           xFract="0.25668959"
                           y3="2.34913"
                           yFract="0.30249685"
                           z3="8.28923"
                           zFract="0.31903004"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02723"
                           xFract="0.26104587"
                           y3="5.97944"
                           yFract="0.7699709"
                           z3="8.09155"
                           zFract="0.31142187"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70498"
                           xFract="0.73462876"
                           y3="2.05454"
                           yFract="0.26456257"
                           z3="8.68067"
                           zFract="0.33409551"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95521"
                           xFract="0.76685081"
                           y3="6.46567"
                           yFract="0.83258261"
                           z3="9.09816"
                           zFract="0.35016357"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03496"
                           xFract="0.51958073"
                           y3="4.10462"
                           yFract="0.52855083"
                           z3="8.10712"
                           zFract="0.31202112"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70702"
                           xFract="0.47735198"
                           y3="0.18504"
                           yFract="0.02382755"
                           z3="8.64312"
                           zFract="0.33265031"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67759"
                           xFract="0.98864122"
                           y3="4.17902"
                           yFract="0.53813129"
                           z3="8.21732"
                           zFract="0.31626242"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.39139"
                           xFract="0.05039919"
                           y3="0.10451"
                           yFract="0.01345772"
                           z3="8.48155"
                           zFract="0.32643192"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.22348"
                           xFract="0.28631693"
                           y3="1.91337"
                           yFract="0.24638415"
                           z3="10.96651"
                           zFract="0.42207131"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83867"
                           xFract="0.23676505"
                           y3="6.21547"
                           yFract="0.80036442"
                           z3="11.02875"
                           zFract="0.42446676"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82332"
                           xFract="0.4923279"
                           y3="4.38706"
                           yFract="0.56492055"
                           z3="11.06596"
                           zFract="0.42589887"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05523"
                           xFract="0.00711195"
                           y3="4.19609"
                           yFract="0.54032939"
                           z3="11.19641"
                           zFract="0.43091954"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04396"
                           xFract="0.26320019"
                           y3="4.18363"
                           yFract="0.53872492"
                           z3="11.30919"
                           zFract="0.43526014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.404">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94402"
                           xFract="0.25033094"
                           y3="3.9202"
                           yFract="0.50480311"
                           z3="6.67922"
                           zFract="0.25706511"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96995"
                           xFract="0.25366994"
                           y3="0.13126"
                           yFract="0.01690232"
                           z3="7.00011"
                           zFract="0.2694153"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80349"
                           xFract="0.74731386"
                           y3="3.77617"
                           yFract="0.48625641"
                           z3="6.85135"
                           zFract="0.26368993"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76564"
                           xFract="0.74243993"
                           y3="7.56485"
                           yFract="0.97412372"
                           z3="6.97719"
                           zFract="0.26853317"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90669"
                           xFract="0.50306343"
                           y3="2.32282"
                           yFract="0.29910891"
                           z3="9.79079"
                           zFract="0.37682103"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60787"
                           xFract="0.46458446"
                           y3="6.12024"
                           yFract="0.78810168"
                           z3="9.68022"
                           zFract="0.37256549"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12031"
                           xFract="0.01549229"
                           y3="2.22049"
                           yFract="0.28593191"
                           z3="9.83365"
                           zFract="0.37847059"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12911"
                           xFract="0.01662546"
                           y3="5.8710"
                           yFract="0.75600711"
                           z3="9.55248"
                           zFract="0.36764912"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97548"
                           xFract="0.25438203"
                           y3="1.83406"
                           yFract="0.23617142"
                           z3="5.54129"
                           zFract="0.21326926"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89118"
                           xFract="0.24352675"
                           y3="5.83375"
                           yFract="0.75121044"
                           z3="5.35142"
                           zFract="0.20596168"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.92064"
                           xFract="0.76239924"
                           y3="1.95191"
                           yFract="0.25134693"
                           z3="5.55655"
                           zFract="0.21385658"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80711"
                           xFract="0.74778001"
                           y3="5.51752"
                           yFract="0.71048958"
                           z3="5.46707"
                           zFract="0.21041274"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7324"
                           xFract="0.48062016"
                           y3="3.73647"
                           yFract="0.48114425"
                           z3="5.35803"
                           zFract="0.20621608"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78989"
                           xFract="0.48802313"
                           y3="7.69617"
                           yFract="0.99103376"
                           z3="5.7140"
                           zFract="0.21991641"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16996"
                           xFract="0.0218857"
                           y3="3.77125"
                           yFract="0.48562286"
                           z3="5.54862"
                           zFract="0.21355138"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71736"
                           xFract="0.99376239"
                           y3="7.59059"
                           yFract="0.97743825"
                           z3="5.46663"
                           zFract="0.2103958"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98613"
                           xFract="0.25575343"
                           y3="2.34477"
                           yFract="0.30193541"
                           z3="8.28888"
                           zFract="0.31901657"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0301"
                           xFract="0.26141544"
                           y3="5.97078"
                           yFract="0.76885575"
                           z3="8.08683"
                           zFract="0.31124021"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70482"
                           xFract="0.73460815"
                           y3="2.05404"
                           yFract="0.26449818"
                           z3="8.68433"
                           zFract="0.33423637"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95794"
                           xFract="0.76720235"
                           y3="6.46975"
                           yFract="0.83310799"
                           z3="9.09044"
                           zFract="0.34986645"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03783"
                           xFract="0.51995029"
                           y3="4.10422"
                           yFract="0.52849932"
                           z3="8.10884"
                           zFract="0.31208732"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70077"
                           xFract="0.47654717"
                           y3="0.19301"
                           yFract="0.02485385"
                           z3="8.62348"
                           zFract="0.33189442"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68009"
                           xFract="0.98896315"
                           y3="4.17464"
                           yFract="0.53756728"
                           z3="8.21255"
                           zFract="0.31607884"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.38438"
                           xFract="0.04949651"
                           y3="0.10274"
                           yFract="0.0132298"
                           z3="8.48905"
                           zFract="0.32672057"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21824"
                           xFract="0.28564217"
                           y3="1.91199"
                           yFract="0.24620644"
                           z3="10.96149"
                           zFract="0.4218781"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83852"
                           xFract="0.23674573"
                           y3="6.21167"
                           yFract="0.79987509"
                           z3="11.03174"
                           zFract="0.42458184"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82225"
                           xFract="0.49219012"
                           y3="4.37789"
                           yFract="0.56373973"
                           z3="11.07372"
                           zFract="0.42619753"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0488"
                           xFract="0.00628396"
                           y3="4.1959"
                           yFract="0.54030493"
                           z3="11.19031"
                           zFract="0.43068477"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0471"
                           xFract="0.26360452"
                           y3="4.18678"
                           yFract="0.53913055"
                           z3="11.30766"
                           zFract="0.43520125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.405">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94354"
                           xFract="0.25026913"
                           y3="3.91915"
                           yFract="0.5046679"
                           z3="6.67967"
                           zFract="0.25708243"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96985"
                           xFract="0.25365706"
                           y3="0.13034"
                           yFract="0.01678385"
                           z3="6.99835"
                           zFract="0.26934756"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80463"
                           xFract="0.74746066"
                           y3="3.77336"
                           yFract="0.48589456"
                           z3="6.84959"
                           zFract="0.26362219"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76716"
                           xFract="0.74263566"
                           y3="7.56497"
                           yFract="0.97413917"
                           z3="6.97798"
                           zFract="0.26856358"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90561"
                           xFract="0.50292436"
                           y3="2.32536"
                           yFract="0.29943599"
                           z3="9.79057"
                           zFract="0.37681256"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.60908"
                           xFract="0.46474027"
                           y3="6.11766"
                           yFract="0.78776945"
                           z3="9.6804"
                           zFract="0.37257241"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12079"
                           xFract="0.0155541"
                           y3="2.22322"
                           yFract="0.28628345"
                           z3="9.83112"
                           zFract="0.37837322"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.12989"
                           xFract="0.0167259"
                           y3="5.87175"
                           yFract="0.75610369"
                           z3="9.55239"
                           zFract="0.36764566"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.97029"
                           xFract="0.25371372"
                           y3="1.8276"
                           yFract="0.23533957"
                           z3="5.55075"
                           zFract="0.21363335"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88262"
                           xFract="0.24242448"
                           y3="5.83225"
                           yFract="0.75101728"
                           z3="5.35462"
                           zFract="0.20608484"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93007"
                           xFract="0.76361354"
                           y3="1.95809"
                           yFract="0.25214273"
                           z3="5.55269"
                           zFract="0.21370802"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8138"
                           xFract="0.74864148"
                           y3="5.51316"
                           yFract="0.70992815"
                           z3="5.47288"
                           zFract="0.21063635"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72836"
                           xFract="0.48009993"
                           y3="3.73557"
                           yFract="0.48102836"
                           z3="5.35254"
                           zFract="0.20600479"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78856"
                           xFract="0.48785186"
                           y3="7.69471"
                           yFract="0.99084576"
                           z3="5.7122"
                           zFract="0.21984713"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.17023"
                           xFract="0.02192047"
                           y3="3.76223"
                           yFract="0.48446136"
                           z3="5.55003"
                           zFract="0.21360564"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71204"
                           xFract="0.99307734"
                           y3="7.58565"
                           yFract="0.97680213"
                           z3="5.4583"
                           zFract="0.2100752"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97889"
                           xFract="0.25482114"
                           y3="2.34018"
                           yFract="0.30134436"
                           z3="8.28866"
                           zFract="0.31900811"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03301"
                           xFract="0.26179016"
                           y3="5.96119"
                           yFract="0.76762085"
                           z3="8.08263"
                           zFract="0.31107857"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70531"
                           xFract="0.73467125"
                           y3="2.05346"
                           yFract="0.2644235"
                           z3="8.6878"
                           zFract="0.33436992"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95939"
                           xFract="0.76738906"
                           y3="6.4737"
                           yFract="0.83361663"
                           z3="9.0828"
                           zFract="0.34957241"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04076"
                           xFract="0.52032759"
                           y3="4.10415"
                           yFract="0.5284903"
                           z3="8.11093"
                           zFract="0.31216776"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69457"
                           xFract="0.4757488"
                           y3="0.2014"
                           yFract="0.02593422"
                           z3="8.60372"
                           zFract="0.33113391"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68224"
                           xFract="0.98924"
                           y3="4.16972"
                           yFract="0.53693374"
                           z3="8.20753"
                           zFract="0.31588563"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.37661"
                           xFract="0.04849597"
                           y3="0.1014"
                           yFract="0.01305725"
                           z3="8.49681"
                           zFract="0.32701924"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.21289"
                           xFract="0.28495326"
                           y3="1.91099"
                           yFract="0.24607767"
                           z3="10.95676"
                           zFract="0.42169606"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83861"
                           xFract="0.23675732"
                           y3="6.2078"
                           yFract="0.79937675"
                           z3="11.03443"
                           zFract="0.42468537"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82195"
                           xFract="0.49215148"
                           y3="4.36838"
                           yFract="0.56251513"
                           z3="11.08109"
                           zFract="0.42648118"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04292"
                           xFract="0.0055268"
                           y3="4.19528"
                           yFract="0.54022509"
                           z3="11.18366"
                           zFract="0.43042883"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0499"
                           xFract="0.26396508"
                           y3="4.18996"
                           yFract="0.53954003"
                           z3="11.30623"
                           zFract="0.43514621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.406">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9431"
                           xFract="0.25021247"
                           y3="3.91812"
                           yFract="0.50453527"
                           z3="6.68027"
                           zFract="0.25710552"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96969"
                           xFract="0.25363646"
                           y3="0.12942"
                           yFract="0.01666538"
                           z3="6.99654"
                           zFract="0.2692779"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8058"
                           xFract="0.74761132"
                           y3="3.77049"
                           yFract="0.48552499"
                           z3="6.84785"
                           zFract="0.26355523"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.76874"
                           xFract="0.74283912"
                           y3="7.56518"
                           yFract="0.97416622"
                           z3="6.97878"
                           zFract="0.26859437"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90442"
                           xFract="0.50277112"
                           y3="2.32795"
                           yFract="0.2997695"
                           z3="9.79027"
                           zFract="0.37680101"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61038"
                           xFract="0.46490767"
                           y3="6.11498"
                           yFract="0.78742435"
                           z3="9.68059"
                           zFract="0.37257973"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12135"
                           xFract="0.01562621"
                           y3="2.22599"
                           yFract="0.28664014"
                           z3="9.82853"
                           zFract="0.37827354"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13073"
                           xFract="0.01683407"
                           y3="5.87248"
                           yFract="0.75619769"
                           z3="9.55237"
                           zFract="0.36764489"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.96479"
                           xFract="0.25300549"
                           y3="1.82138"
                           yFract="0.23453862"
                           z3="5.5597"
                           zFract="0.21397782"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87439"
                           xFract="0.2413647"
                           y3="5.83058"
                           yFract="0.75080224"
                           z3="5.35801"
                           zFract="0.20621531"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93901"
                           xFract="0.76476474"
                           y3="1.96418"
                           yFract="0.25292694"
                           z3="5.54899"
                           zFract="0.21356562"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82018"
                           xFract="0.74946303"
                           y3="5.50927"
                           yFract="0.70942723"
                           z3="5.47917"
                           zFract="0.21087843"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72493"
                           xFract="0.47965825"
                           y3="3.73508"
                           yFract="0.48096526"
                           z3="5.34725"
                           zFract="0.20580119"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78798"
                           xFract="0.48777718"
                           y3="7.69314"
                           yFract="0.99064359"
                           z3="5.70983"
                           zFract="0.21975591"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16943"
                           xFract="0.02181746"
                           y3="3.75324"
                           yFract="0.48330372"
                           z3="5.55072"
                           zFract="0.2136322"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70651"
                           xFract="0.99236524"
                           y3="7.58119"
                           yFract="0.97622782"
                           z3="5.4503"
                           zFract="0.20976731"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97171"
                           xFract="0.25389657"
                           y3="2.33541"
                           yFract="0.30073012"
                           z3="8.28859"
                           zFract="0.31900541"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0360"
                           xFract="0.26217518"
                           y3="5.95072"
                           yFract="0.76627263"
                           z3="8.0790"
                           zFract="0.31093886"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70645"
                           xFract="0.73481805"
                           y3="2.0528"
                           yFract="0.26433851"
                           z3="8.69107"
                           zFract="0.33449578"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95949"
                           xFract="0.76740194"
                           y3="6.47748"
                           yFract="0.83410338"
                           z3="9.07528"
                           zFract="0.34928298"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04374"
                           xFract="0.52071132"
                           y3="4.10443"
                           yFract="0.52852636"
                           z3="8.11339"
                           zFract="0.31226244"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68843"
                           xFract="0.47495815"
                           y3="0.21008"
                           yFract="0.02705195"
                           z3="8.5839"
                           zFract="0.33037109"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68405"
                           xFract="0.98947307"
                           y3="4.16432"
                           yFract="0.53623838"
                           z3="8.20226"
                           zFract="0.3156828"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.36815"
                           xFract="0.04740658"
                           y3="0.10047"
                           yFract="0.0129375"
                           z3="8.50477"
                           zFract="0.32732559"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20746"
                           xFract="0.28425404"
                           y3="1.91036"
                           yFract="0.24599655"
                           z3="10.95233"
                           zFract="0.42152556"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83896"
                           xFract="0.23680239"
                           y3="6.20385"
                           yFract="0.79886811"
                           z3="11.03682"
                           zFract="0.42477735"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82249"
                           xFract="0.49222102"
                           y3="4.35858"
                           yFract="0.56125319"
                           z3="11.08804"
                           zFract="0.42674867"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03762"
                           xFract="0.00484432"
                           y3="4.19425"
                           yFract="0.54009246"
                           z3="11.17648"
                           zFract="0.43015249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05233"
                           xFract="0.26427799"
                           y3="4.19316"
                           yFract="0.5399521"
                           z3="11.30488"
                           zFract="0.43509426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.407">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94269"
                           xFract="0.25015967"
                           y3="3.91711"
                           yFract="0.50440521"
                           z3="6.68101"
                           zFract="0.25713401"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96949"
                           xFract="0.2536107"
                           y3="0.12852"
                           yFract="0.01654949"
                           z3="6.99468"
                           zFract="0.26920631"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80701"
                           xFract="0.74776713"
                           y3="3.76756"
                           yFract="0.4851477"
                           z3="6.84613"
                           zFract="0.26348903"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77038"
                           xFract="0.7430503"
                           y3="7.56551"
                           yFract="0.97420871"
                           z3="6.97959"
                           zFract="0.26862554"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.9031"
                           xFract="0.50260115"
                           y3="2.33059"
                           yFract="0.30010945"
                           z3="9.78988"
                           zFract="0.376786"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61176"
                           xFract="0.46508537"
                           y3="6.11223"
                           yFract="0.78707023"
                           z3="9.68077"
                           zFract="0.37258665"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12198"
                           xFract="0.01570733"
                           y3="2.2288"
                           yFract="0.28700198"
                           z3="9.82588"
                           zFract="0.37817155"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13164"
                           xFract="0.01695125"
                           y3="5.87319"
                           yFract="0.75628911"
                           z3="9.55244"
                           zFract="0.36764758"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95903"
                           xFract="0.25226377"
                           y3="1.81543"
                           yFract="0.23377244"
                           z3="5.5681"
                           zFract="0.21430111"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86655"
                           xFract="0.24035515"
                           y3="5.82872"
                           yFract="0.75056272"
                           z3="5.36161"
                           zFract="0.20635387"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94739"
                           xFract="0.76584383"
                           y3="1.97016"
                           yFract="0.25369698"
                           z3="5.54545"
                           zFract="0.21342937"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82622"
                           xFract="0.7502408"
                           y3="5.50588"
                           yFract="0.7089907"
                           z3="5.48592"
                           zFract="0.21113822"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7221"
                           xFract="0.47929383"
                           y3="3.73501"
                           yFract="0.48095624"
                           z3="5.34216"
                           zFract="0.20560529"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78817"
                           xFract="0.48780164"
                           y3="7.69146"
                           yFract="0.99042726"
                           z3="5.70687"
                           zFract="0.21964199"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16757"
                           xFract="0.02157794"
                           y3="3.74432"
                           yFract="0.48215509"
                           z3="5.5507"
                           zFract="0.21363143"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70075"
                           xFract="0.99162353"
                           y3="7.57723"
                           yFract="0.97571789"
                           z3="5.44266"
                           zFract="0.20947326"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96462"
                           xFract="0.25298359"
                           y3="2.33048"
                           yFract="0.30009529"
                           z3="8.28864"
                           zFract="0.31900734"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03906"
                           xFract="0.26256921"
                           y3="5.93942"
                           yFract="0.76481753"
                           z3="8.0760"
                           zFract="0.3108234"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70821"
                           xFract="0.73504468"
                           y3="2.05205"
                           yFract="0.26424193"
                           z3="8.69415"
                           zFract="0.33461432"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95821"
                           xFract="0.76723712"
                           y3="6.48109"
                           yFract="0.83456824"
                           z3="9.06788"
                           zFract="0.34899818"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04674"
                           xFract="0.52109763"
                           y3="4.10504"
                           yFract="0.52860491"
                           z3="8.11625"
                           zFract="0.31237251"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68238"
                           xFract="0.47417909"
                           y3="0.21893"
                           yFract="0.02819156"
                           z3="8.56412"
                           zFract="0.32960982"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68551"
                           xFract="0.98966108"
                           y3="4.15847"
                           yFract="0.53548508"
                           z3="8.19678"
                           zFract="0.31547189"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.35907"
                           xFract="0.04623735"
                           y3="0.0999"
                           yFract="0.0128641"
                           z3="8.51289"
                           zFract="0.32763811"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.20196"
                           xFract="0.2835458"
                           y3="1.9101"
                           yFract="0.24596307"
                           z3="10.94819"
                           zFract="0.42136622"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83964"
                           xFract="0.23688995"
                           y3="6.19985"
                           yFract="0.79835304"
                           z3="11.03888"
                           zFract="0.42485663"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82391"
                           xFract="0.49240387"
                           y3="4.34854"
                           yFract="0.55996034"
                           z3="11.09456"
                           zFract="0.42699961"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03292"
                           xFract="0.0042391"
                           y3="4.19286"
                           yFract="0.53991347"
                           z3="11.16877"
                           zFract="0.42985575"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05439"
                           xFract="0.26454325"
                           y3="4.19637"
                           yFract="0.54036545"
                           z3="11.30364"
                           zFract="0.43504653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.408">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94232"
                           xFract="0.25011203"
                           y3="3.91611"
                           yFract="0.50427644"
                           z3="6.68191"
                           zFract="0.25716864"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96922"
                           xFract="0.25357594"
                           y3="0.12763"
                           yFract="0.01643488"
                           z3="6.99279"
                           zFract="0.26913357"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80827"
                           xFract="0.74792938"
                           y3="3.76456"
                           yFract="0.48476139"
                           z3="6.84445"
                           zFract="0.26342437"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77208"
                           xFract="0.74326921"
                           y3="7.56593"
                           yFract="0.97426279"
                           z3="6.98041"
                           zFract="0.2686571"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.90166"
                           xFract="0.50241572"
                           y3="2.33328"
                           yFract="0.30045584"
                           z3="9.7894"
                           zFract="0.37676753"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61322"
                           xFract="0.46527338"
                           y3="6.10939"
                           yFract="0.78670452"
                           z3="9.68095"
                           zFract="0.37259358"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12269"
                           xFract="0.01579876"
                           y3="2.23163"
                           yFract="0.2873664"
                           z3="9.82317"
                           zFract="0.37806725"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1326"
                           xFract="0.01707487"
                           y3="5.87387"
                           yFract="0.75637668"
                           z3="9.55257"
                           zFract="0.36765258"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.95303"
                           xFract="0.25149115"
                           y3="1.80976"
                           yFract="0.23304231"
                           z3="5.5759"
                           zFract="0.21460131"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85912"
                           xFract="0.23939839"
                           y3="5.82668"
                           yFract="0.75030003"
                           z3="5.3654"
                           zFract="0.20649973"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.95515"
                           xFract="0.76684308"
                           y3="1.97601"
                           yFract="0.25445028"
                           z3="5.54209"
                           zFract="0.21330005"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83188"
                           xFract="0.75096964"
                           y3="5.50302"
                           yFract="0.70862242"
                           z3="5.49311"
                           zFract="0.21141495"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71988"
                           xFract="0.47900796"
                           y3="3.73536"
                           yFract="0.48100131"
                           z3="5.33732"
                           zFract="0.20541901"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78913"
                           xFract="0.48792526"
                           y3="7.68966"
                           yFract="0.99019547"
                           z3="5.70329"
                           zFract="0.21950421"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1647"
                           xFract="0.02120838"
                           y3="3.7355"
                           yFract="0.48101934"
                           z3="5.54995"
                           zFract="0.21360256"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69477"
                           xFract="0.99085349"
                           y3="7.57377"
                           yFract="0.97527235"
                           z3="5.43542"
                           zFract="0.20919461"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95763"
                           xFract="0.25208349"
                           y3="2.32542"
                           yFract="0.29944371"
                           z3="8.2888"
                           zFract="0.31901349"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04218"
                           xFract="0.26297098"
                           y3="5.92739"
                           yFract="0.76326843"
                           z3="8.07367"
                           zFract="0.31073372"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71057"
                           xFract="0.73534858"
                           y3="2.05123"
                           yFract="0.26413634"
                           z3="8.69705"
                           zFract="0.33472593"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95553"
                           xFract="0.76689201"
                           y3="6.48448"
                           yFract="0.83500476"
                           z3="9.06064"
                           zFract="0.34871953"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04974"
                           xFract="0.52148394"
                           y3="4.10598"
                           yFract="0.52872595"
                           z3="8.11951"
                           zFract="0.31249798"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67645"
                           xFract="0.47341549"
                           y3="0.22784"
                           yFract="0.0293389"
                           z3="8.54447"
                           zFract="0.32885354"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68661"
                           xFract="0.98980272"
                           y3="4.15223"
                           yFract="0.53468155"
                           z3="8.19113"
                           zFract="0.31525444"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.34944"
                           xFract="0.0449973"
                           y3="0.09966"
                           yFract="0.01283319"
                           z3="8.52112"
                           zFract="0.32795486"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.19643"
                           xFract="0.28283371"
                           y3="1.91019"
                           yFract="0.24597466"
                           z3="10.94437"
                           zFract="0.4212192"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84068"
                           xFract="0.23702387"
                           y3="6.1958"
                           yFract="0.79783152"
                           z3="11.04058"
                           zFract="0.42492206"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82623"
                           xFract="0.49270262"
                           y3="4.33829"
                           yFract="0.55864045"
                           z3="11.10063"
                           zFract="0.42723323"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02884"
                           xFract="0.00371372"
                           y3="4.19113"
                           yFract="0.5396907"
                           z3="11.16054"
                           zFract="0.429539"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05606"
                           xFract="0.2647583"
                           y3="4.19959"
                           yFract="0.54078009"
                           z3="11.30248"
                           zFract="0.43500189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.409">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94196"
                           xFract="0.25006567"
                           y3="3.91512"
                           yFract="0.50414896"
                           z3="6.68296"
                           zFract="0.25720906"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96888"
                           xFract="0.25353215"
                           y3="0.12673"
                           yFract="0.01631899"
                           z3="6.99085"
                           zFract="0.26905891"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80958"
                           xFract="0.74809807"
                           y3="3.76149"
                           yFract="0.48436607"
                           z3="6.8428"
                           zFract="0.26336086"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77383"
                           xFract="0.74349455"
                           y3="7.56646"
                           yFract="0.97433104"
                           z3="6.98124"
                           zFract="0.26868905"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.9001"
                           xFract="0.50221484"
                           y3="2.33601"
                           yFract="0.30080739"
                           z3="9.78883"
                           zFract="0.37674559"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61477"
                           xFract="0.46547297"
                           y3="6.10647"
                           yFract="0.78632852"
                           z3="9.6811"
                           zFract="0.37259935"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12347"
                           xFract="0.0158992"
                           y3="2.23451"
                           yFract="0.28773726"
                           z3="9.82039"
                           zFract="0.37796025"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13361"
                           xFract="0.01720492"
                           y3="5.87453"
                           yFract="0.75646167"
                           z3="9.55277"
                           zFract="0.36766028"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94682"
                           xFract="0.25069149"
                           y3="1.80439"
                           yFract="0.23235082"
                           z3="5.58309"
                           zFract="0.21487803"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85216"
                           xFract="0.23850215"
                           y3="5.82446"
                           yFract="0.75001416"
                           z3="5.36939"
                           zFract="0.2066533"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96224"
                           xFract="0.76775606"
                           y3="1.98168"
                           yFract="0.25518041"
                           z3="5.53892"
                           zFract="0.21317805"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83716"
                           xFract="0.75164954"
                           y3="5.50068"
                           yFract="0.7083211"
                           z3="5.50072"
                           zFract="0.21170784"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71826"
                           xFract="0.47879935"
                           y3="3.73611"
                           yFract="0.48109789"
                           z3="5.33273"
                           zFract="0.20524235"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79085"
                           xFract="0.48814675"
                           y3="7.68774"
                           yFract="0.98994823"
                           z3="5.69905"
                           zFract="0.21934102"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.16088"
                           xFract="0.02071647"
                           y3="3.72683"
                           yFract="0.47990291"
                           z3="5.54849"
                           zFract="0.21354637"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68858"
                           xFract="0.9900564"
                           y3="7.57086"
                           yFract="0.97489763"
                           z3="5.42858"
                           zFract="0.20893136"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95079"
                           xFract="0.25120271"
                           y3="2.32028"
                           yFract="0.29878184"
                           z3="8.28903"
                           zFract="0.31902235"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04537"
                           xFract="0.26338175"
                           y3="5.91469"
                           yFract="0.76163306"
                           z3="8.07205"
                           zFract="0.31067137"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71351"
                           xFract="0.73572716"
                           y3="2.05033"
                           yFract="0.26402045"
                           z3="8.69978"
                           zFract="0.334831"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95146"
                           xFract="0.76636792"
                           y3="6.48761"
                           yFract="0.83540781"
                           z3="9.0536"
                           zFract="0.34844858"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05272"
                           xFract="0.52186768"
                           y3="4.10724"
                           yFract="0.5288882"
                           z3="8.12318"
                           zFract="0.31263923"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67066"
                           xFract="0.47266991"
                           y3="0.23671"
                           yFract="0.03048108"
                           z3="8.52505"
                           zFract="0.32810612"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68737"
                           xFract="0.98990059"
                           y3="4.14566"
                           yFract="0.53383554"
                           z3="8.18534"
                           zFract="0.3150316"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.33935"
                           xFract="0.04369801"
                           y3="0.09972"
                           yFract="0.01284092"
                           z3="8.52939"
                           zFract="0.32827315"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1909"
                           xFract="0.28212161"
                           y3="1.91063"
                           yFract="0.24603132"
                           z3="10.94087"
                           zFract="0.4210845"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8421"
                           xFract="0.23720673"
                           y3="6.19174"
                           yFract="0.79730871"
                           z3="11.04191"
                           zFract="0.42497325"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.82948"
                           xFract="0.49312112"
                           y3="4.32787"
                           yFract="0.55729867"
                           z3="11.10621"
                           zFract="0.42744798"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02539"
                           xFract="0.00326946"
                           y3="4.18909"
                           yFract="0.539428"
                           z3="11.1518"
                           zFract="0.42920262"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05733"
                           xFract="0.26492184"
                           y3="4.20281"
                           yFract="0.54119473"
                           z3="11.30143"
                           zFract="0.43496147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.410">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94162"
                           xFract="0.25002189"
                           y3="3.91414"
                           yFract="0.50402277"
                           z3="6.68416"
                           zFract="0.25725524"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96848"
                           xFract="0.25348065"
                           y3="0.12584"
                           yFract="0.01620438"
                           z3="6.98888"
                           zFract="0.26898309"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81094"
                           xFract="0.7482732"
                           y3="3.75836"
                           yFract="0.48396302"
                           z3="6.84119"
                           zFract="0.2632989"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77564"
                           xFract="0.74372763"
                           y3="7.56709"
                           yFract="0.97441217"
                           z3="6.98208"
                           zFract="0.26872138"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89841"
                           xFract="0.50199722"
                           y3="2.33879"
                           yFract="0.30116537"
                           z3="9.78816"
                           zFract="0.3767198"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6164"
                           xFract="0.46568287"
                           y3="6.10348"
                           yFract="0.7859435"
                           z3="9.68123"
                           zFract="0.37260436"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12433"
                           xFract="0.01600994"
                           y3="2.23741"
                           yFract="0.28811069"
                           z3="9.81754"
                           zFract="0.37785056"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13466"
                           xFract="0.01734013"
                           y3="5.87515"
                           yFract="0.7565415"
                           z3="9.55303"
                           zFract="0.36767029"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94044"
                           xFract="0.24986994"
                           y3="1.79934"
                           yFract="0.23170053"
                           z3="5.58963"
                           zFract="0.21512974"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84569"
                           xFract="0.23766901"
                           y3="5.82206"
                           yFract="0.74970512"
                           z3="5.37357"
                           zFract="0.20681418"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96859"
                           xFract="0.76857375"
                           y3="1.98711"
                           yFract="0.25587963"
                           z3="5.53594"
                           zFract="0.21306336"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84202"
                           xFract="0.75227536"
                           y3="5.49888"
                           yFract="0.70808931"
                           z3="5.50872"
                           zFract="0.21201573"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71722"
                           xFract="0.47866543"
                           y3="3.73725"
                           yFract="0.48124469"
                           z3="5.32842"
                           zFract="0.20507647"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79332"
                           xFract="0.48846481"
                           y3="7.6857"
                           yFract="0.98968554"
                           z3="5.69416"
                           zFract="0.21915282"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.15614"
                           xFract="0.02010611"
                           y3="3.71833"
                           yFract="0.47880836"
                           z3="5.54631"
                           zFract="0.21346247"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.68218"
                           xFract="0.98923227"
                           y3="7.56853"
                           yFract="0.97459759"
                           z3="5.4222"
                           zFract="0.20868581"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94411"
                           xFract="0.25034253"
                           y3="2.31506"
                           yFract="0.29810966"
                           z3="8.28933"
                           zFract="0.31903389"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04864"
                           xFract="0.26380283"
                           y3="5.9014"
                           yFract="0.75992171"
                           z3="8.07118"
                           zFract="0.31063789"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7170"
                           xFract="0.73617657"
                           y3="2.04935"
                           yFract="0.26389425"
                           z3="8.70235"
                           zFract="0.33492991"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.94598"
                           xFract="0.76566226"
                           y3="6.49044"
                           yFract="0.83577223"
                           z3="9.04681"
                           zFract="0.34818725"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05566"
                           xFract="0.52224626"
                           y3="4.1088"
                           yFract="0.52908908"
                           z3="8.12728"
                           zFract="0.31279703"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66503"
                           xFract="0.47194494"
                           y3="0.24543"
                           yFract="0.03160396"
                           z3="8.50592"
                           zFract="0.32736986"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68778"
                           xFract="0.98995339"
                           y3="4.13881"
                           yFract="0.53295346"
                           z3="8.17944"
                           zFract="0.31480452"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.32886"
                           xFract="0.04234721"
                           y3="0.10005"
                           yFract="0.01288341"
                           z3="8.53768"
                           zFract="0.32859221"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.18539"
                           xFract="0.28141209"
                           y3="1.91143"
                           yFract="0.24613433"
                           z3="10.9377"
                           zFract="0.42096249"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84392"
                           xFract="0.23744109"
                           y3="6.18768"
                           yFract="0.79678591"
                           z3="11.04284"
                           zFract="0.42500904"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.83364"
                           xFract="0.4936568"
                           y3="4.31732"
                           yFract="0.55594015"
                           z3="11.11129"
                           zFract="0.4276435"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02257"
                           xFract="0.00290633"
                           y3="4.18678"
                           yFract="0.53913055"
                           z3="11.14258"
                           zFract="0.42884777"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0582"
                           xFract="0.26503387"
                           y3="4.20603"
                           yFract="0.54160936"
                           z3="11.30047"
                           zFract="0.43492453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.411">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9413"
                           xFract="0.24998068"
                           y3="3.91315"
                           yFract="0.50389528"
                           z3="6.68551"
                           zFract="0.2573072"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96801"
                           xFract="0.25342012"
                           y3="0.12493"
                           yFract="0.0160872"
                           z3="6.98688"
                           zFract="0.26890611"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81235"
                           xFract="0.74845476"
                           y3="3.75517"
                           yFract="0.48355224"
                           z3="6.83961"
                           zFract="0.26323809"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7775"
                           xFract="0.74396714"
                           y3="7.56783"
                           yFract="0.97450746"
                           z3="6.98292"
                           zFract="0.2687537"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89661"
                           xFract="0.50176543"
                           y3="2.34162"
                           yFract="0.30152978"
                           z3="9.7874"
                           zFract="0.37669055"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61811"
                           xFract="0.46590306"
                           y3="6.10041"
                           yFract="0.78554817"
                           z3="9.68134"
                           zFract="0.37260859"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12524"
                           xFract="0.01612712"
                           y3="2.24034"
                           yFract="0.28848799"
                           z3="9.81462"
                           zFract="0.37773818"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13576"
                           xFract="0.01748178"
                           y3="5.87575"
                           yFract="0.75661876"
                           z3="9.55334"
                           zFract="0.36768222"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93393"
                           xFract="0.24903165"
                           y3="1.79469"
                           yFract="0.23110175"
                           z3="5.5955"
                           zFract="0.21535566"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83974"
                           xFract="0.23690283"
                           y3="5.8195"
                           yFract="0.74937547"
                           z3="5.37793"
                           zFract="0.20698198"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97415"
                           xFract="0.76928971"
                           y3="1.99227"
                           yFract="0.25654408"
                           z3="5.53317"
                           zFract="0.21295675"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84645"
                           xFract="0.75284581"
                           y3="5.49764"
                           yFract="0.70792964"
                           z3="5.51708"
                           zFract="0.21233749"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71673"
                           xFract="0.47860233"
                           y3="3.73877"
                           yFract="0.48144042"
                           z3="5.32441"
                           zFract="0.20492214"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79652"
                           xFract="0.48887687"
                           y3="7.68354"
                           yFract="0.9894074"
                           z3="5.68859"
                           zFract="0.21893844"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.15055"
                           xFract="0.01938628"
                           y3="3.71005"
                           yFract="0.47774215"
                           z3="5.54345"
                           zFract="0.2133524"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67559"
                           xFract="0.98838368"
                           y3="7.56679"
                           yFract="0.97437354"
                           z3="5.4163"
                           zFract="0.20845874"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93761"
                           xFract="0.24950552"
                           y3="2.3098"
                           yFract="0.29743233"
                           z3="8.28966"
                           zFract="0.31904659"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.05195"
                           xFract="0.26422906"
                           y3="5.88759"
                           yFract="0.7581434"
                           z3="8.0711"
                           zFract="0.31063481"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72098"
                           xFract="0.73668907"
                           y3="2.04832"
                           yFract="0.26376162"
                           z3="8.70476"
                           zFract="0.33502267"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93913"
                           xFract="0.76478019"
                           y3="6.49293"
                           yFract="0.83609287"
                           z3="9.0403"
                           zFract="0.3479367"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05854"
                           xFract="0.52261712"
                           y3="4.11066"
                           yFract="0.52932859"
                           z3="8.13182"
                           zFract="0.31297176"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65959"
                           xFract="0.47124443"
                           y3="0.25394"
                           yFract="0.03269979"
                           z3="8.48716"
                           zFract="0.32664783"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68786"
                           xFract="0.98996369"
                           y3="4.13174"
                           yFract="0.53204306"
                           z3="8.17347"
                           zFract="0.31457475"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.31805"
                           xFract="0.04095521"
                           y3="0.10061"
                           yFract="0.01295552"
                           z3="8.54592"
                           zFract="0.32890935"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17993"
                           xFract="0.28070901"
                           y3="1.91258"
                           yFract="0.24628242"
                           z3="10.93488"
                           zFract="0.42085396"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84615"
                           xFract="0.23772824"
                           y3="6.18365"
                           yFract="0.79626697"
                           z3="11.04337"
                           zFract="0.42502944"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8387"
                           xFract="0.49430838"
                           y3="4.30666"
                           yFract="0.55456746"
                           z3="11.11587"
                           zFract="0.42781977"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02036"
                           xFract="0.00262175"
                           y3="4.18425"
                           yFract="0.53880476"
                           z3="11.13292"
                           zFract="0.42847598"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05866"
                           xFract="0.2650931"
                           y3="4.20923"
                           yFract="0.54202143"
                           z3="11.29961"
                           zFract="0.43489143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.412">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94098"
                           xFract="0.24993948"
                           y3="3.91217"
                           yFract="0.50376909"
                           z3="6.68701"
                           zFract="0.25736493"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96747"
                           xFract="0.25335059"
                           y3="0.12401"
                           yFract="0.01596873"
                           z3="6.98484"
                           zFract="0.2688276"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81382"
                           xFract="0.74864405"
                           y3="3.75191"
                           yFract="0.48313245"
                           z3="6.83807"
                           zFract="0.26317882"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.77942"
                           xFract="0.74421438"
                           y3="7.56868"
                           yFract="0.97461691"
                           z3="6.98376"
                           zFract="0.26878603"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89468"
                           xFract="0.50151691"
                           y3="2.34448"
                           yFract="0.30189807"
                           z3="9.78654"
                           zFract="0.37665746"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.61992"
                           xFract="0.46613614"
                           y3="6.09728"
                           yFract="0.78514512"
                           z3="9.6814"
                           zFract="0.3726109"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12623"
                           xFract="0.0162546"
                           y3="2.24331"
                           yFract="0.28887043"
                           z3="9.81163"
                           zFract="0.3776231"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13689"
                           xFract="0.01762729"
                           y3="5.8763"
                           yFract="0.75668959"
                           z3="9.5537"
                           zFract="0.36769607"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92732"
                           xFract="0.24818048"
                           y3="1.79043"
                           yFract="0.23055319"
                           z3="5.60064"
                           zFract="0.21555349"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83433"
                           xFract="0.23620619"
                           y3="5.81678"
                           yFract="0.74902521"
                           z3="5.38246"
                           zFract="0.20715633"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97884"
                           xFract="0.76989364"
                           y3="1.99711"
                           yFract="0.25716732"
                           z3="5.53061"
                           zFract="0.21285822"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85042"
                           xFract="0.75335703"
                           y3="5.49696"
                           yFract="0.70784208"
                           z3="5.52577"
                           zFract="0.21267194"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71679"
                           xFract="0.47861006"
                           y3="3.74066"
                           yFract="0.48168379"
                           z3="5.32073"
                           zFract="0.20478051"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80043"
                           xFract="0.48938036"
                           y3="7.68125"
                           yFract="0.98911252"
                           z3="5.68234"
                           zFract="0.2186979"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.14416"
                           xFract="0.01856344"
                           y3="3.70202"
                           yFract="0.47670813"
                           z3="5.53995"
                           zFract="0.21321769"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66883"
                           xFract="0.9875132"
                           y3="7.56568"
                           yFract="0.9742306"
                           z3="5.41089"
                           zFract="0.20825052"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93131"
                           xFract="0.24869427"
                           y3="2.30452"
                           yFract="0.29675243"
                           z3="8.29001"
                           zFract="0.31906006"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0553"
                           xFract="0.26466043"
                           y3="5.87334"
                           yFract="0.75630843"
                           z3="8.07184"
                           zFract="0.31066329"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72545"
                           xFract="0.73726467"
                           y3="2.04722"
                           yFract="0.26361997"
                           z3="8.70704"
                           zFract="0.33511042"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93093"
                           xFract="0.76372428"
                           y3="6.49502"
                           yFract="0.836362"
                           z3="9.03409"
                           zFract="0.34769769"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06135"
                           xFract="0.52297896"
                           y3="4.11281"
                           yFract="0.52960545"
                           z3="8.13681"
                           zFract="0.31316381"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65436"
                           xFract="0.47057097"
                           y3="0.26216"
                           yFract="0.03375827"
                           z3="8.46883"
                           zFract="0.32594236"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68764"
                           xFract="0.98993536"
                           y3="4.12449"
                           yFract="0.53110948"
                           z3="8.16747"
                           zFract="0.31434383"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.30699"
                           xFract="0.03953102"
                           y3="0.10136"
                           yFract="0.0130521"
                           z3="8.55406"
                           zFract="0.32922263"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.17457"
                           xFract="0.2800188"
                           y3="1.91408"
                           yFract="0.24647557"
                           z3="10.93242"
                           zFract="0.42075928"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84879"
                           xFract="0.2380682"
                           y3="6.17969"
                           yFract="0.79575704"
                           z3="11.04349"
                           zFract="0.42503406"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.84463"
                           xFract="0.49507198"
                           y3="4.29595"
                           yFract="0.55318834"
                           z3="11.11992"
                           zFract="0.42797565"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01879"
                           xFract="0.00241958"
                           y3="4.18155"
                           yFract="0.53845708"
                           z3="11.12284"
                           zFract="0.42808803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05874"
                           xFract="0.2651034"
                           y3="4.2124"
                           yFract="0.54242963"
                           z3="11.29885"
                           zFract="0.43486218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.413">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94067"
                           xFract="0.24989956"
                           y3="3.91119"
                           yFract="0.5036429"
                           z3="6.68864"
                           zFract="0.25742766"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96686"
                           xFract="0.25327204"
                           y3="0.12307"
                           yFract="0.01584769"
                           z3="6.98278"
                           zFract="0.26874832"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81534"
                           xFract="0.74883978"
                           y3="3.7486"
                           yFract="0.48270622"
                           z3="6.83657"
                           zFract="0.26312109"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78138"
                           xFract="0.74446676"
                           y3="7.56964"
                           yFract="0.97474053"
                           z3="6.98461"
                           zFract="0.26881875"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89264"
                           xFract="0.50125422"
                           y3="2.34737"
                           yFract="0.30227021"
                           z3="9.78557"
                           zFract="0.37662012"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62181"
                           xFract="0.46637951"
                           y3="6.09407"
                           yFract="0.78473177"
                           z3="9.68143"
                           zFract="0.37261206"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12727"
                           xFract="0.01638852"
                           y3="2.24629"
                           yFract="0.28925417"
                           z3="9.80856"
                           zFract="0.37750495"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13805"
                           xFract="0.01777666"
                           y3="5.87682"
                           yFract="0.75675655"
                           z3="9.5541"
                           zFract="0.36771147"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92066"
                           xFract="0.24732288"
                           y3="1.78659"
                           yFract="0.23005872"
                           z3="5.60502"
                           zFract="0.21572206"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82946"
                           xFract="0.23557908"
                           y3="5.81393"
                           yFract="0.74865822"
                           z3="5.38717"
                           zFract="0.2073376"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98261"
                           xFract="0.7703791"
                           y3="2.00158"
                           yFract="0.25774292"
                           z3="5.52826"
                           zFract="0.21276778"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85394"
                           xFract="0.7538103"
                           y3="5.49685"
                           yFract="0.70782791"
                           z3="5.53477"
                           zFract="0.21301833"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71737"
                           xFract="0.47868475"
                           y3="3.74291"
                           yFract="0.48197352"
                           z3="5.31743"
                           zFract="0.2046535"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8050"
                           xFract="0.48996884"
                           y3="7.67887"
                           yFract="0.98880605"
                           z3="5.6754"
                           zFract="0.2184308"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.1371"
                           xFract="0.01765433"
                           y3="3.69431"
                           yFract="0.47571532"
                           z3="5.53584"
                           zFract="0.21305951"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66193"
                           xFract="0.98662469"
                           y3="7.5652"
                           yFract="0.97416879"
                           z3="5.40599"
                           zFract="0.20806193"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92521"
                           xFract="0.24790878"
                           y3="2.29924"
                           yFract="0.29607252"
                           z3="8.29036"
                           zFract="0.31907353"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.05864"
                           xFract="0.26509053"
                           y3="5.85879"
                           yFract="0.75443483"
                           z3="8.07341"
                           zFract="0.31072372"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73034"
                           xFract="0.73789436"
                           y3="2.04608"
                           yFract="0.26347318"
                           z3="8.70921"
                           zFract="0.33519394"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92142"
                           xFract="0.76249968"
                           y3="6.49666"
                           yFract="0.83657318"
                           z3="9.02825"
                           zFract="0.34747292"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06407"
                           xFract="0.52332921"
                           y3="4.11523"
                           yFract="0.52991707"
                           z3="8.14226"
                           zFract="0.31337357"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64935"
                           xFract="0.46992583"
                           y3="0.27003"
                           yFract="0.03477169"
                           z3="8.45099"
                           zFract="0.32525575"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68711"
                           xFract="0.98986711"
                           y3="4.11717"
                           yFract="0.53016689"
                           z3="8.16149"
                           zFract="0.31411368"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.29575"
                           xFract="0.03808365"
                           y3="0.10225"
                           yFract="0.01316671"
                           z3="8.56207"
                           zFract="0.32953092"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16931"
                           xFract="0.27934147"
                           y3="1.9159"
                           yFract="0.24670993"
                           z3="10.93034"
                           zFract="0.42067922"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85185"
                           xFract="0.23846223"
                           y3="6.17579"
                           yFract="0.79525484"
                           z3="11.0432"
                           zFract="0.4250229"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85138"
                           xFract="0.49594118"
                           y3="4.28521"
                           yFract="0.55180535"
                           z3="11.12345"
                           zFract="0.42811151"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01782"
                           xFract="0.00229468"
                           y3="4.17874"
                           yFract="0.53809524"
                           z3="11.11236"
                           zFract="0.42768468"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05843"
                           xFract="0.26506348"
                           y3="4.21554"
                           yFract="0.54283396"
                           z3="11.29818"
                           zFract="0.43483639"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.414">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94035"
                           xFract="0.24985835"
                           y3="3.9102"
                           yFract="0.50351541"
                           z3="6.69042"
                           zFract="0.25749617"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96617"
                           xFract="0.25318319"
                           y3="0.1221"
                           yFract="0.01572278"
                           z3="6.9807"
                           zFract="0.26866826"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81692"
                           xFract="0.74904324"
                           y3="3.74522"
                           yFract="0.48227098"
                           z3="6.83511"
                           zFract="0.2630649"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78339"
                           xFract="0.74472559"
                           y3="7.5707"
                           yFract="0.97487702"
                           z3="6.98546"
                           zFract="0.26885146"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.89049"
                           xFract="0.50097736"
                           y3="2.3503"
                           yFract="0.30264751"
                           z3="9.7845"
                           zFract="0.37657894"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62379"
                           xFract="0.46663447"
                           y3="6.0908"
                           yFract="0.7843107"
                           z3="9.68141"
                           zFract="0.37261129"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12837"
                           xFract="0.01653017"
                           y3="2.24929"
                           yFract="0.28964047"
                           z3="9.80542"
                           zFract="0.3773841"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13922"
                           xFract="0.01792732"
                           y3="5.8773"
                           yFract="0.75681836"
                           z3="9.55454"
                           zFract="0.3677284"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91398"
                           xFract="0.2464627"
                           y3="1.78319"
                           yFract="0.2296209"
                           z3="5.60864"
                           zFract="0.21586138"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82516"
                           xFract="0.23502537"
                           y3="5.81093"
                           yFract="0.74827191"
                           z3="5.39203"
                           zFract="0.20752465"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98538"
                           xFract="0.77073579"
                           y3="2.00564"
                           yFract="0.25826573"
                           z3="5.52612"
                           zFract="0.21268541"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85698"
                           xFract="0.75420176"
                           y3="5.4973"
                           yFract="0.70788586"
                           z3="5.54405"
                           zFract="0.21337549"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.71845"
                           xFract="0.47882382"
                           y3="3.74549"
                           yFract="0.48230575"
                           z3="5.31451"
                           zFract="0.20454112"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8102"
                           xFract="0.49063844"
                           y3="7.67639"
                           yFract="0.9884867"
                           z3="5.66778"
                           zFract="0.21813752"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12945"
                           xFract="0.01666924"
                           y3="3.68694"
                           yFract="0.47476628"
                           z3="5.53114"
                           zFract="0.21287862"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65492"
                           xFract="0.98572201"
                           y3="7.56536"
                           yFract="0.97418939"
                           z3="5.40162"
                           zFract="0.20789374"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91933"
                           xFract="0.24715161"
                           y3="2.2940"
                           yFract="0.29539777"
                           z3="8.29069"
                           zFract="0.31908623"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.06195"
                           xFract="0.26551675"
                           y3="5.84403"
                           yFract="0.75253419"
                           z3="8.07585"
                           zFract="0.31081762"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73563"
                           xFract="0.73857555"
                           y3="2.04488"
                           yFract="0.26331865"
                           z3="8.71128"
                           zFract="0.33527361"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.91067"
                           xFract="0.7611154"
                           y3="6.49777"
                           yFract="0.83671611"
                           z3="9.02284"
                           zFract="0.34726471"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06667"
                           xFract="0.52366401"
                           y3="4.11792"
                           yFract="0.53026346"
                           z3="8.14814"
                           zFract="0.31359987"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64462"
                           xFract="0.46931675"
                           y3="0.27748"
                           yFract="0.03573103"
                           z3="8.43373"
                           zFract="0.32459146"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68628"
                           xFract="0.98976023"
                           y3="4.10983"
                           yFract="0.52922172"
                           z3="8.1556"
                           zFract="0.31388699"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2844"
                           xFract="0.03662211"
                           y3="0.10323"
                           yFract="0.0132929"
                           z3="8.5699"
                           zFract="0.32983227"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16417"
                           xFract="0.2786796"
                           y3="1.91806"
                           yFract="0.24698808"
                           z3="10.92866"
                           zFract="0.42061457"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85532"
                           xFract="0.23890906"
                           y3="6.1720"
                           yFract="0.7947668"
                           z3="11.04247"
                           zFract="0.4249948"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.85886"
                           xFract="0.49690438"
                           y3="4.27452"
                           yFract="0.5504288"
                           z3="11.12642"
                           zFract="0.42822581"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01747"
                           xFract="0.00224961"
                           y3="4.17586"
                           yFract="0.53772438"
                           z3="11.10153"
                           zFract="0.42726786"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05775"
                           xFract="0.26497592"
                           y3="4.21864"
                           yFract="0.54323315"
                           z3="11.29761"
                           zFract="0.43481445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.415">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.94002"
                           xFract="0.24981586"
                           y3="3.9092"
                           yFract="0.50338664"
                           z3="6.69232"
                           zFract="0.2575693"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96541"
                           xFract="0.25308532"
                           y3="0.12111"
                           yFract="0.0155953"
                           z3="6.97859"
                           zFract="0.26858705"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81856"
                           xFract="0.74925442"
                           y3="3.7418"
                           yFract="0.48183059"
                           z3="6.8337"
                           zFract="0.26301063"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78544"
                           xFract="0.74498957"
                           y3="7.57188"
                           yFract="0.97502897"
                           z3="6.9863"
                           zFract="0.26888379"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88823"
                           xFract="0.50068634"
                           y3="2.35325"
                           yFract="0.30302738"
                           z3="9.78333"
                           zFract="0.37653391"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62586"
                           xFract="0.46690103"
                           y3="6.08747"
                           yFract="0.78388189"
                           z3="9.68135"
                           zFract="0.37260898"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.12953"
                           xFract="0.01667954"
                           y3="2.25231"
                           yFract="0.29002936"
                           z3="9.80222"
                           zFract="0.37726094"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1404"
                           xFract="0.01807927"
                           y3="5.87775"
                           yFract="0.7568763"
                           z3="9.55501"
                           zFract="0.36774649"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90732"
                           xFract="0.24560509"
                           y3="1.78022"
                           yFract="0.22923846"
                           z3="5.61146"
                           zFract="0.21596992"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82143"
                           xFract="0.23454506"
                           y3="5.80782"
                           yFract="0.74787144"
                           z3="5.39705"
                           zFract="0.20771786"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.9871"
                           xFract="0.77095727"
                           y3="2.00922"
                           yFract="0.25872672"
                           z3="5.5242"
                           zFract="0.21261152"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85954"
                           xFract="0.75453141"
                           y3="5.49832"
                           yFract="0.7080172"
                           z3="5.55354"
                           zFract="0.21374073"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7200"
                           xFract="0.47902341"
                           y3="3.7484"
                           yFract="0.48268047"
                           z3="5.31203"
                           zFract="0.20444567"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81596"
                           xFract="0.49138015"
                           y3="7.67382"
                           yFract="0.98815576"
                           z3="5.65948"
                           zFract="0.21781808"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.12132"
                           xFract="0.01562234"
                           y3="3.67999"
                           yFract="0.47387133"
                           z3="5.52592"
                           zFract="0.21267772"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64782"
                           xFract="0.98480775"
                           y3="7.56617"
                           yFract="0.9742937"
                           z3="5.39778"
                           zFract="0.20774595"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91372"
                           xFract="0.24642922"
                           y3="2.28882"
                           yFract="0.29473074"
                           z3="8.2910"
                           zFract="0.31909817"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.06518"
                           xFract="0.26593268"
                           y3="5.82918"
                           yFract="0.75062196"
                           z3="8.07919"
                           zFract="0.31094617"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74126"
                           xFract="0.73930052"
                           y3="2.04363"
                           yFract="0.26315769"
                           z3="8.71327"
                           zFract="0.3353502"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89875"
                           xFract="0.75958047"
                           y3="6.4983"
                           yFract="0.83678436"
                           z3="9.01793"
                           zFract="0.34707574"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06914"
                           xFract="0.52398208"
                           y3="4.12086"
                           yFract="0.53064205"
                           z3="8.15446"
                           zFract="0.31384311"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64015"
                           xFract="0.46874115"
                           y3="0.28449"
                           yFract="0.0366337"
                           z3="8.41708"
                           zFract="0.32395064"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68518"
                           xFract="0.98961858"
                           y3="4.10252"
                           yFract="0.52828041"
                           z3="8.14983"
                           zFract="0.31366491"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2730"
                           xFract="0.03515414"
                           y3="0.10424"
                           yFract="0.01342296"
                           z3="8.57753"
                           zFract="0.33012593"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15917"
                           xFract="0.27803575"
                           y3="1.92054"
                           yFract="0.24730742"
                           z3="10.92736"
                           zFract="0.42056453"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8592"
                           xFract="0.23940869"
                           y3="6.16833"
                           yFract="0.79429421"
                           z3="11.04131"
                           zFract="0.42495016"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.86699"
                           xFract="0.49795127"
                           y3="4.26392"
                           yFract="0.54906384"
                           z3="11.12882"
                           zFract="0.42831818"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01772"
                           xFract="0.0022818"
                           y3="4.17296"
                           yFract="0.53735095"
                           z3="11.09037"
                           zFract="0.42683835"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05672"
                           xFract="0.26484329"
                           y3="4.22168"
                           yFract="0.54362461"
                           z3="11.29713"
                           zFract="0.43479598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.416">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93967"
                           xFract="0.24977079"
                           y3="3.90819"
                           yFract="0.50325659"
                           z3="6.69435"
                           zFract="0.25764743"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96457"
                           xFract="0.25297716"
                           y3="0.12009"
                           yFract="0.01546396"
                           z3="6.97646"
                           zFract="0.26850508"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82024"
                           xFract="0.74947076"
                           y3="3.73834"
                           yFract="0.48138505"
                           z3="6.83235"
                           zFract="0.26295867"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78753"
                           xFract="0.7452587"
                           y3="7.57316"
                           yFract="0.9751938"
                           z3="6.98714"
                           zFract="0.26891612"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88586"
                           xFract="0.50038116"
                           y3="2.35622"
                           yFract="0.30340982"
                           z3="9.78205"
                           zFract="0.37648465"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.62803"
                           xFract="0.46718046"
                           y3="6.08407"
                           yFract="0.78344408"
                           z3="9.68123"
                           zFract="0.37260436"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13075"
                           xFract="0.01683664"
                           y3="2.25533"
                           yFract="0.29041824"
                           z3="9.79894"
                           zFract="0.3771347"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14158"
                           xFract="0.01823122"
                           y3="5.87815"
                           yFract="0.75692781"
                           z3="9.5555"
                           zFract="0.36776535"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90072"
                           xFract="0.24475521"
                           y3="1.77771"
                           yFract="0.22891524"
                           z3="5.61348"
                           zFract="0.21604766"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81827"
                           xFract="0.23413814"
                           y3="5.80461"
                           yFract="0.74745809"
                           z3="5.40222"
                           zFract="0.20791684"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98775"
                           xFract="0.77104097"
                           y3="2.01231"
                           yFract="0.25912462"
                           z3="5.52249"
                           zFract="0.2125457"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86161"
                           xFract="0.75479796"
                           y3="5.49991"
                           yFract="0.70822195"
                           z3="5.56321"
                           zFract="0.21411291"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72198"
                           xFract="0.47927837"
                           y3="3.75159"
                           yFract="0.48309125"
                           z3="5.30999"
                           zFract="0.20436715"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82225"
                           xFract="0.49219012"
                           y3="7.67119"
                           yFract="0.9878171"
                           z3="5.65051"
                           zFract="0.21747285"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.11281"
                           xFract="0.01452651"
                           y3="3.6735"
                           yFract="0.47303562"
                           z3="5.52021"
                           zFract="0.21245795"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64068"
                           xFract="0.98388833"
                           y3="7.56762"
                           yFract="0.97448041"
                           z3="5.3945"
                           zFract="0.20761971"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90839"
                           xFract="0.24574287"
                           y3="2.28373"
                           yFract="0.2940753"
                           z3="8.29127"
                           zFract="0.31910856"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.06827"
                           xFract="0.26633058"
                           y3="5.81435"
                           yFract="0.7487123"
                           z3="8.08344"
                           zFract="0.31110974"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74719"
                           xFract="0.74006413"
                           y3="2.04233"
                           yFract="0.26299029"
                           z3="8.71518"
                           zFract="0.33542371"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88575"
                           xFract="0.75790646"
                           y3="6.49824"
                           yFract="0.83677664"
                           z3="9.01356"
                           zFract="0.34690755"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07146"
                           xFract="0.52428082"
                           y3="4.12399"
                           yFract="0.5310451"
                           z3="8.16121"
                           zFract="0.3141029"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63603"
                           xFract="0.46821062"
                           y3="0.29103"
                           yFract="0.03747586"
                           z3="8.40113"
                           zFract="0.32333677"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68383"
                           xFract="0.98944474"
                           y3="4.09531"
                           yFract="0.52735198"
                           z3="8.14422"
                           zFract="0.313449"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2616"
                           xFract="0.03368616"
                           y3="0.10524"
                           yFract="0.01355173"
                           z3="8.58493"
                           zFract="0.33041074"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1543"
                           xFract="0.27740864"
                           y3="1.92334"
                           yFract="0.24766798"
                           z3="10.92645"
                           zFract="0.42052951"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86346"
                           xFract="0.23995725"
                           y3="6.16483"
                           yFract="0.79384352"
                           z3="11.03972"
                           zFract="0.42488896"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.87568"
                           xFract="0.49907028"
                           y3="4.25343"
                           yFract="0.54771305"
                           z3="11.13064"
                           zFract="0.42838823"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01857"
                           xFract="0.00239125"
                           y3="4.17008"
                           yFract="0.53698009"
                           z3="11.07894"
                           zFract="0.42639844"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05537"
                           xFract="0.26466945"
                           y3="4.22464"
                           yFract="0.54400577"
                           z3="11.29674"
                           zFract="0.43478097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.417">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93931"
                           xFract="0.24972443"
                           y3="3.90717"
                           yFract="0.50312524"
                           z3="6.6965"
                           zFract="0.25773017"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96367"
                           xFract="0.25286126"
                           y3="0.11904"
                           yFract="0.01532875"
                           z3="6.97432"
                           zFract="0.26842271"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82198"
                           xFract="0.74969482"
                           y3="3.73484"
                           yFract="0.48093435"
                           z3="6.83105"
                           zFract="0.26290864"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.78965"
                           xFract="0.74553169"
                           y3="7.57455"
                           yFract="0.97537279"
                           z3="6.98798"
                           zFract="0.26894845"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8834"
                           xFract="0.50006438"
                           y3="2.35921"
                           yFract="0.30379484"
                           z3="9.78067"
                           zFract="0.37643153"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63028"
                           xFract="0.46747019"
                           y3="6.08061"
                           yFract="0.78299853"
                           z3="9.68107"
                           zFract="0.3725982"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13201"
                           xFract="0.01699889"
                           y3="2.25835"
                           yFract="0.29080713"
                           z3="9.7956"
                           zFract="0.37700615"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14276"
                           xFract="0.01838317"
                           y3="5.87851"
                           yFract="0.75697417"
                           z3="9.55601"
                           zFract="0.36778498"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89422"
                           xFract="0.24391821"
                           y3="1.77565"
                           yFract="0.22864998"
                           z3="5.61469"
                           zFract="0.21609423"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81568"
                           xFract="0.23380463"
                           y3="5.80131"
                           yFract="0.74703315"
                           z3="5.40755"
                           zFract="0.20812197"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98729"
                           xFract="0.77098174"
                           y3="2.01484"
                           yFract="0.25945041"
                           z3="5.52098"
                           zFract="0.21248759"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86319"
                           xFract="0.75500142"
                           y3="5.50208"
                           yFract="0.70850138"
                           z3="5.57301"
                           zFract="0.21449008"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72437"
                           xFract="0.47958613"
                           y3="3.75503"
                           yFract="0.48353421"
                           z3="5.30843"
                           zFract="0.20430711"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8290"
                           xFract="0.49305931"
                           y3="7.6685"
                           yFract="0.9874707"
                           z3="5.64089"
                           zFract="0.2171026"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.10403"
                           xFract="0.01339592"
                           y3="3.66758"
                           yFract="0.4722733"
                           z3="5.51408"
                           zFract="0.21222203"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63355"
                           xFract="0.9829702"
                           y3="7.56969"
                           yFract="0.97474697"
                           z3="5.39178"
                           zFract="0.20751503"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90337"
                           xFract="0.24509645"
                           y3="2.27877"
                           yFract="0.29343661"
                           z3="8.29147"
                           zFract="0.31911625"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07119"
                           xFract="0.26670659"
                           y3="5.79963"
                           yFract="0.74681681"
                           z3="8.08858"
                           zFract="0.31130757"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75337"
                           xFract="0.74085992"
                           y3="2.04098"
                           yFract="0.26281645"
                           z3="8.71703"
                           zFract="0.33549491"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.87176"
                           xFract="0.75610497"
                           y3="6.49759"
                           yFract="0.83669294"
                           z3="9.0098"
                           zFract="0.34676283"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07362"
                           xFract="0.52455896"
                           y3="4.12728"
                           yFract="0.53146875"
                           z3="8.16836"
                           zFract="0.31437808"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63227"
                           xFract="0.46772644"
                           y3="0.29705"
                           yFract="0.03825105"
                           z3="8.38589"
                           zFract="0.32275023"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68225"
                           xFract="0.98924129"
                           y3="4.08827"
                           yFract="0.52644544"
                           z3="8.13883"
                           zFract="0.31324155"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.25026"
                           xFract="0.03222591"
                           y3="0.10618"
                           yFract="0.01367277"
                           z3="8.59206"
                           zFract="0.33068515"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14962"
                           xFract="0.276806"
                           y3="1.92644"
                           yFract="0.24806717"
                           z3="10.92593"
                           zFract="0.42050949"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86807"
                           xFract="0.24055088"
                           y3="6.16153"
                           yFract="0.79341858"
                           z3="11.0377"
                           zFract="0.42481122"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88488"
                           xFract="0.50025496"
                           y3="4.24309"
                           yFract="0.54638157"
                           z3="11.13187"
                           zFract="0.42843557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01999"
                           xFract="0.00257411"
                           y3="4.16727"
                           yFract="0.53661825"
                           z3="11.0673"
                           zFract="0.42595044"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05371"
                           xFract="0.26445569"
                           y3="4.22752"
                           yFract="0.54437663"
                           z3="11.29644"
                           zFract="0.43476942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.418">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93892"
                           xFract="0.24967421"
                           y3="3.90613"
                           yFract="0.50299132"
                           z3="6.69875"
                           zFract="0.25781677"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9627"
                           xFract="0.25273636"
                           y3="0.11795"
                           yFract="0.01518839"
                           z3="6.97216"
                           zFract="0.26833958"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82376"
                           xFract="0.74992403"
                           y3="3.73131"
                           yFract="0.4804798"
                           z3="6.8298"
                           zFract="0.26286053"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79179"
                           xFract="0.74580726"
                           y3="7.57604"
                           yFract="0.97556466"
                           z3="6.9888"
                           zFract="0.26898001"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.88085"
                           xFract="0.49973602"
                           y3="2.3622"
                           yFract="0.30417987"
                           z3="9.77919"
                           zFract="0.37637457"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63263"
                           xFract="0.4677728"
                           y3="6.07711"
                           yFract="0.78254784"
                           z3="9.68085"
                           zFract="0.37258973"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13332"
                           xFract="0.01716758"
                           y3="2.26136"
                           yFract="0.29119473"
                           z3="9.79219"
                           zFract="0.37687491"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14392"
                           xFract="0.01853254"
                           y3="5.87884"
                           yFract="0.75701666"
                           z3="9.55653"
                           zFract="0.36780499"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88787"
                           xFract="0.24310052"
                           y3="1.77406"
                           yFract="0.22844523"
                           z3="5.61511"
                           zFract="0.2161104"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81365"
                           xFract="0.23354323"
                           y3="5.79794"
                           yFract="0.74659919"
                           z3="5.41304"
                           zFract="0.20833327"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98568"
                           xFract="0.77077442"
                           y3="2.01677"
                           yFract="0.25969894"
                           z3="5.51967"
                           zFract="0.21243717"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86427"
                           xFract="0.75514049"
                           y3="5.5048"
                           yFract="0.70885163"
                           z3="5.5829"
                           zFract="0.21487072"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.72713"
                           xFract="0.47994154"
                           y3="3.7587"
                           yFract="0.4840068"
                           z3="5.30737"
                           zFract="0.20426632"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8361"
                           xFract="0.49397358"
                           y3="7.66577"
                           yFract="0.98711916"
                           z3="5.63069"
                           zFract="0.21671003"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.09506"
                           xFract="0.01224085"
                           y3="3.66228"
                           yFract="0.47159082"
                           z3="5.50759"
                           zFract="0.21197224"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62647"
                           xFract="0.98205851"
                           y3="7.57239"
                           yFract="0.97509465"
                           z3="5.38962"
                           zFract="0.2074319"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89868"
                           xFract="0.24449252"
                           y3="2.27397"
                           yFract="0.29281851"
                           z3="8.29159"
                           zFract="0.31912087"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07391"
                           xFract="0.26705684"
                           y3="5.78513"
                           yFract="0.74494965"
                           z3="8.09458"
                           zFract="0.31153849"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75979"
                           xFract="0.74168663"
                           y3="2.0396"
                           yFract="0.26263875"
                           z3="8.71882"
                           zFract="0.3355638"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8569"
                           xFract="0.75419145"
                           y3="6.49633"
                           yFract="0.83653069"
                           z3="9.00668"
                           zFract="0.34664275"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07562"
                           xFract="0.5248165"
                           y3="4.13069"
                           yFract="0.53190785"
                           z3="8.17589"
                           zFract="0.31466789"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62889"
                           xFract="0.4672912"
                           y3="0.30255"
                           yFract="0.03895928"
                           z3="8.37141"
                           zFract="0.32219293"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68045"
                           xFract="0.9890095"
                           y3="4.08145"
                           yFract="0.52556723"
                           z3="8.1337"
                           zFract="0.31304411"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23904"
                           xFract="0.03078112"
                           y3="0.10702"
                           yFract="0.01378094"
                           z3="8.5989"
                           zFract="0.3309484"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14511"
                           xFract="0.27622524"
                           y3="1.92984"
                           yFract="0.24850498"
                           z3="10.92579"
                           zFract="0.42050411"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8730"
                           xFract="0.24118571"
                           y3="6.15847"
                           yFract="0.79302454"
                           z3="11.03527"
                           zFract="0.4247177"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89446"
                           xFract="0.50148858"
                           y3="4.23294"
                           yFract="0.54507456"
                           z3="11.13253"
                           zFract="0.42846097"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02194"
                           xFract="0.00282521"
                           y3="4.16455"
                           yFract="0.536268"
                           z3="11.05549"
                           zFract="0.42549591"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.05178"
                           xFract="0.26420716"
                           y3="4.2303"
                           yFract="0.54473461"
                           z3="11.29624"
                           zFract="0.43476173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.419">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93851"
                           xFract="0.24962142"
                           y3="3.90508"
                           yFract="0.50285611"
                           z3="6.70111"
                           zFract="0.2579076"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96167"
                           xFract="0.25260372"
                           y3="0.11683"
                           yFract="0.01504417"
                           z3="6.9700"
                           zFract="0.26825645"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82557"
                           xFract="0.7501571"
                           y3="3.72775"
                           yFract="0.48002138"
                           z3="6.82862"
                           zFract="0.26281511"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79395"
                           xFract="0.7460854"
                           y3="7.57764"
                           yFract="0.97577069"
                           z3="6.98962"
                           zFract="0.26901157"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87822"
                           xFract="0.49939736"
                           y3="2.3652"
                           yFract="0.30456617"
                           z3="9.77761"
                           zFract="0.37631376"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.63507"
                           xFract="0.468087"
                           y3="6.07355"
                           yFract="0.78208942"
                           z3="9.68057"
                           zFract="0.37257896"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13466"
                           xFract="0.01734013"
                           y3="2.26434"
                           yFract="0.29157846"
                           z3="9.78873"
                           zFract="0.37674174"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14505"
                           xFract="0.01867805"
                           y3="5.87912"
                           yFract="0.75705272"
                           z3="9.55707"
                           zFract="0.36782578"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88173"
                           xFract="0.24230987"
                           y3="1.77294"
                           yFract="0.22830101"
                           z3="5.61476"
                           zFract="0.21609693"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81217"
                           xFract="0.23335265"
                           y3="5.79451"
                           yFract="0.74615751"
                           z3="5.41868"
                           zFract="0.20855034"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.98291"
                           xFract="0.77041773"
                           y3="2.01807"
                           yFract="0.25986634"
                           z3="5.51856"
                           zFract="0.21239445"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86487"
                           xFract="0.75521775"
                           y3="5.50807"
                           yFract="0.70927271"
                           z3="5.59284"
                           zFract="0.21525328"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73022"
                           xFract="0.48033944"
                           y3="3.76256"
                           yFract="0.48450385"
                           z3="5.30683"
                           zFract="0.20424553"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8435"
                           xFract="0.49492647"
                           y3="7.66304"
                           yFract="0.98676762"
                           z3="5.61995"
                           zFract="0.21629668"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.08599"
                           xFract="0.01107291"
                           y3="3.65765"
                           yFract="0.47099462"
                           z3="5.50081"
                           zFract="0.2117113"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.61948"
                           xFract="0.98115841"
                           y3="7.57568"
                           yFract="0.9755183"
                           z3="5.38804"
                           zFract="0.20737109"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89434"
                           xFract="0.24393366"
                           y3="2.26935"
                           yFract="0.2922236"
                           z3="8.2916"
                           zFract="0.31912126"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07638"
                           xFract="0.2673749"
                           y3="5.77097"
                           yFract="0.74312627"
                           z3="8.10141"
                           zFract="0.31180136"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76635"
                           xFract="0.74253136"
                           y3="2.03819"
                           yFract="0.26245718"
                           z3="8.72056"
                           zFract="0.33563077"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.84129"
                           xFract="0.75218136"
                           y3="6.49443"
                           yFract="0.83628602"
                           z3="9.00422"
                           zFract="0.34654807"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07744"
                           xFract="0.52505086"
                           y3="4.13416"
                           yFract="0.53235468"
                           z3="8.18377"
                           zFract="0.31497117"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62591"
                           xFract="0.46690747"
                           y3="0.30751"
                           yFract="0.03959798"
                           z3="8.3577"
                           zFract="0.32166527"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67848"
                           xFract="0.98875583"
                           y3="4.0749"
                           yFract="0.52472379"
                           z3="8.12888"
                           zFract="0.31285861"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22802"
                           xFract="0.02936207"
                           y3="0.10774"
                           yFract="0.01387365"
                           z3="8.60542"
                           zFract="0.33119934"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14077"
                           xFract="0.27566638"
                           y3="1.93353"
                           yFract="0.24898014"
                           z3="10.92603"
                           zFract="0.42051334"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8782"
                           xFract="0.24185531"
                           y3="6.15569"
                           yFract="0.79266656"
                           z3="11.03243"
                           zFract="0.42460839"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90436"
                           xFract="0.5027634"
                           y3="4.22298"
                           yFract="0.54379201"
                           z3="11.13261"
                           zFract="0.42846405"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02438"
                           xFract="0.00313941"
                           y3="4.16198"
                           yFract="0.53593706"
                           z3="11.04356"
                           zFract="0.42503676"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04961"
                           xFract="0.26392773"
                           y3="4.23297"
                           yFract="0.54507842"
                           z3="11.29612"
                           zFract="0.43475711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.420">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93807"
                           xFract="0.24956476"
                           y3="3.90401"
                           yFract="0.50271833"
                           z3="6.70355"
                           zFract="0.25800151"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.96057"
                           xFract="0.25246208"
                           y3="0.11567"
                           yFract="0.0148948"
                           z3="6.96782"
                           zFract="0.26817255"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82742"
                           xFract="0.75039532"
                           y3="3.72419"
                           yFract="0.47956296"
                           z3="6.82749"
                           zFract="0.26277162"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.79612"
                           xFract="0.74636483"
                           y3="7.57934"
                           yFract="0.9759896"
                           z3="6.99042"
                           zFract="0.26904236"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87551"
                           xFract="0.49904839"
                           y3="2.36819"
                           yFract="0.3049512"
                           z3="9.77593"
                           zFract="0.37624911"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6376"
                           xFract="0.46841278"
                           y3="6.06994"
                           yFract="0.78162456"
                           z3="9.68025"
                           zFract="0.37256664"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13604"
                           xFract="0.01751783"
                           y3="2.2673"
                           yFract="0.29195962"
                           z3="9.78522"
                           zFract="0.37660665"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14615"
                           xFract="0.0188197"
                           y3="5.87937"
                           yFract="0.75708491"
                           z3="9.5576"
                           zFract="0.36784617"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87583"
                           xFract="0.24155013"
                           y3="1.77225"
                           yFract="0.22821216"
                           z3="5.61368"
                           zFract="0.21605536"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81122"
                           xFract="0.23323032"
                           y3="5.79106"
                           yFract="0.74571326"
                           z3="5.42445"
                           zFract="0.20877241"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97899"
                           xFract="0.76991295"
                           y3="2.0187"
                           yFract="0.25994746"
                           z3="5.51763"
                           zFract="0.21235866"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86498"
                           xFract="0.75523191"
                           y3="5.51186"
                           yFract="0.70976075"
                           z3="5.60277"
                           zFract="0.21563546"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73358"
                           xFract="0.4807721"
                           y3="3.76656"
                           yFract="0.48501893"
                           z3="5.30683"
                           zFract="0.20424553"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85111"
                           xFract="0.49590641"
                           y3="7.6603"
                           yFract="0.98641479"
                           z3="5.60874"
                           zFract="0.21586523"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.07691"
                           xFract="0.00990368"
                           y3="3.65374"
                           yFract="0.47049113"
                           z3="5.4938"
                           zFract="0.2114415"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.61263"
                           xFract="0.98027634"
                           y3="7.57953"
                           yFract="0.97601406"
                           z3="5.38704"
                           zFract="0.2073326"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89038"
                           xFract="0.24342373"
                           y3="2.26495"
                           yFract="0.29165701"
                           z3="8.29147"
                           zFract="0.31911625"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07854"
                           xFract="0.26765304"
                           y3="5.75727"
                           yFract="0.74136213"
                           z3="8.10903"
                           zFract="0.31209463"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7730"
                           xFract="0.74338767"
                           y3="2.03674"
                           yFract="0.26227047"
                           z3="8.72225"
                           zFract="0.33569581"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.82503"
                           xFract="0.75008756"
                           y3="6.49186"
                           yFract="0.83595509"
                           z3="9.00245"
                           zFract="0.34647995"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07908"
                           xFract="0.52526205"
                           y3="4.13766"
                           yFract="0.53280538"
                           z3="8.19196"
                           zFract="0.31528638"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62331"
                           xFract="0.46657266"
                           y3="0.31191"
                           yFract="0.04016457"
                           z3="8.34478"
                           zFract="0.32116801"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67635"
                           xFract="0.98848155"
                           y3="4.06868"
                           yFract="0.52392284"
                           z3="8.12439"
                           zFract="0.3126858"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21725"
                           xFract="0.02797522"
                           y3="0.10828"
                           yFract="0.01394319"
                           z3="8.61156"
                           zFract="0.33143565"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13661"
                           xFract="0.2751307"
                           y3="1.93748"
                           yFract="0.24948878"
                           z3="10.92666"
                           zFract="0.42053759"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88364"
                           xFract="0.24255582"
                           y3="6.15322"
                           yFract="0.7923485"
                           z3="11.0292"
                           zFract="0.42448408"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.91446"
                           xFract="0.50406397"
                           y3="4.21326"
                           yFract="0.54254037"
                           z3="11.13214"
                           zFract="0.42844596"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02728"
                           xFract="0.00351284"
                           y3="4.15959"
                           yFract="0.5356293"
                           z3="11.03159"
                           zFract="0.42457606"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04723"
                           xFract="0.26362126"
                           y3="4.2355"
                           yFract="0.54540421"
                           z3="11.29608"
                           zFract="0.43475557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.421">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9376"
                           xFract="0.24950424"
                           y3="3.90293"
                           yFract="0.50257926"
                           z3="6.70608"
                           zFract="0.25809888"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95942"
                           xFract="0.25231399"
                           y3="0.11448"
                           yFract="0.01474156"
                           z3="6.96564"
                           zFract="0.26808864"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82929"
                           xFract="0.75063612"
                           y3="3.72063"
                           yFract="0.47910454"
                           z3="6.82644"
                           zFract="0.26273121"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.7983"
                           xFract="0.74664555"
                           y3="7.58113"
                           yFract="0.97622009"
                           z3="6.99121"
                           zFract="0.26907276"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.87275"
                           xFract="0.49869299"
                           y3="2.37118"
                           yFract="0.30533622"
                           z3="9.77416"
                           zFract="0.37618098"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64022"
                           xFract="0.46875016"
                           y3="6.0663"
                           yFract="0.78115584"
                           z3="9.67987"
                           zFract="0.37255202"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13746"
                           xFract="0.01770069"
                           y3="2.27022"
                           yFract="0.29233563"
                           z3="9.78167"
                           zFract="0.37647002"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14722"
                           xFract="0.01895748"
                           y3="5.87958"
                           yFract="0.75711195"
                           z3="9.55813"
                           zFract="0.36786657"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87021"
                           xFract="0.24082644"
                           y3="1.7720"
                           yFract="0.22817997"
                           z3="5.61189"
                           zFract="0.21598647"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81077"
                           xFract="0.23317237"
                           y3="5.78761"
                           yFract="0.745269"
                           z3="5.43035"
                           zFract="0.20899948"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.97392"
                           xFract="0.76926009"
                           y3="2.01865"
                           yFract="0.25994102"
                           z3="5.5169"
                           zFract="0.21233056"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86464"
                           xFract="0.75518813"
                           y3="5.51615"
                           yFract="0.71031317"
                           z3="5.61266"
                           zFract="0.2160161"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.73718"
                           xFract="0.48123567"
                           y3="3.77066"
                           yFract="0.48554689"
                           z3="5.30737"
                           zFract="0.20426632"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85886"
                           xFract="0.49690438"
                           y3="7.65761"
                           yFract="0.9860684"
                           z3="5.59711"
                           zFract="0.21541763"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0679"
                           xFract="0.00874346"
                           y3="3.65061"
                           yFract="0.47008808"
                           z3="5.48661"
                           zFract="0.21116478"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.60596"
                           xFract="0.97941745"
                           y3="7.58391"
                           yFract="0.97657807"
                           z3="5.38661"
                           zFract="0.20731605"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88682"
                           xFract="0.24296531"
                           y3="2.26078"
                           yFract="0.29112004"
                           z3="8.29117"
                           zFract="0.31910471"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08036"
                           xFract="0.2678874"
                           y3="5.74413"
                           yFract="0.73967009"
                           z3="8.11741"
                           zFract="0.31241716"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77969"
                           xFract="0.74424914"
                           y3="2.03527"
                           yFract="0.26208118"
                           z3="8.72391"
                           zFract="0.3357597"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.80827"
                           xFract="0.74792938"
                           y3="6.48863"
                           yFract="0.83553916"
                           z3="9.00139"
                           zFract="0.34643916"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08052"
                           xFract="0.52544747"
                           y3="4.14111"
                           yFract="0.53324963"
                           z3="8.20039"
                           zFract="0.31561083"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6211"
                           xFract="0.46628808"
                           y3="0.31572"
                           yFract="0.04065518"
                           z3="8.33267"
                           zFract="0.32070193"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67412"
                           xFract="0.98819439"
                           y3="4.06284"
                           yFract="0.52317083"
                           z3="8.12025"
                           zFract="0.31252646"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2068"
                           xFract="0.02662958"
                           y3="0.10861"
                           yFract="0.01398568"
                           z3="8.61732"
                           zFract="0.33165734"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13263"
                           xFract="0.2746182"
                           y3="1.94169"
                           yFract="0.2500309"
                           z3="10.92765"
                           zFract="0.42057569"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88927"
                           xFract="0.2432808"
                           y3="6.1511"
                           yFract="0.79207551"
                           z3="11.0256"
                           zFract="0.42434552"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92466"
                           xFract="0.50537742"
                           y3="4.20383"
                           yFract="0.54132607"
                           z3="11.13114"
                           zFract="0.42840747"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03063"
                           xFract="0.00394422"
                           y3="4.15744"
                           yFract="0.53535244"
                           z3="11.01965"
                           zFract="0.42411652"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04466"
                           xFract="0.26329032"
                           y3="4.23789"
                           yFract="0.54571197"
                           z3="11.29613"
                           zFract="0.43475749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.422">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9371"
                           xFract="0.24943985"
                           y3="3.90183"
                           yFract="0.50243761"
                           z3="6.70867"
                           zFract="0.25819856"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95823"
                           xFract="0.25216076"
                           y3="0.11326"
                           yFract="0.01458446"
                           z3="6.96346"
                           zFract="0.26800474"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83117"
                           xFract="0.75087821"
                           y3="3.71708"
                           yFract="0.4786474"
                           z3="6.82545"
                           zFract="0.26269311"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80047"
                           xFract="0.74692498"
                           y3="7.58302"
                           yFract="0.97646347"
                           z3="6.99198"
                           zFract="0.2691024"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86993"
                           xFract="0.49832986"
                           y3="2.37414"
                           yFract="0.30571738"
                           z3="9.77231"
                           zFract="0.37610978"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64292"
                           xFract="0.46909784"
                           y3="6.06262"
                           yFract="0.78068196"
                           z3="9.67945"
                           zFract="0.37253585"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.13889"
                           xFract="0.01788483"
                           y3="2.27309"
                           yFract="0.29270519"
                           z3="9.77808"
                           zFract="0.37633185"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14824"
                           xFract="0.01908883"
                           y3="5.87975"
                           yFract="0.75713384"
                           z3="9.55866"
                           zFract="0.36788697"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86491"
                           xFract="0.24014396"
                           y3="1.77217"
                           yFract="0.22820186"
                           z3="5.60945"
                           zFract="0.21589256"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8108"
                           xFract="0.23317623"
                           y3="5.7842"
                           yFract="0.7448299"
                           z3="5.43635"
                           zFract="0.20923041"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96772"
                           xFract="0.76846172"
                           y3="2.0179"
                           yFract="0.25984445"
                           z3="5.51633"
                           zFract="0.21230862"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86387"
                           xFract="0.75508898"
                           y3="5.52092"
                           yFract="0.7109274"
                           z3="5.62246"
                           zFract="0.21639328"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74096"
                           xFract="0.48172242"
                           y3="3.77484"
                           yFract="0.48608514"
                           z3="5.30845"
                           zFract="0.20430788"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86666"
                           xFract="0.49790878"
                           y3="7.65497"
                           yFract="0.98572845"
                           z3="5.58514"
                           zFract="0.21495693"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.05904"
                           xFract="0.00760257"
                           y3="3.64829"
                           yFract="0.46978933"
                           z3="5.47932"
                           zFract="0.21088421"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.59952"
                           xFract="0.97858817"
                           y3="7.58879"
                           yFract="0.97720647"
                           z3="5.38674"
                           zFract="0.20732105"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88366"
                           xFract="0.2425584"
                           y3="2.25685"
                           yFract="0.29061397"
                           z3="8.29071"
                           zFract="0.319087"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08176"
                           xFract="0.26806768"
                           y3="5.73163"
                           yFract="0.73806047"
                           z3="8.12649"
                           zFract="0.31276662"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78635"
                           xFract="0.74510675"
                           y3="2.03379"
                           yFract="0.2618906"
                           z3="8.72555"
                           zFract="0.33582282"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.79115"
                           xFract="0.74572484"
                           y3="6.48473"
                           yFract="0.83503696"
                           z3="9.00104"
                           zFract="0.34642568"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08175"
                           xFract="0.52560586"
                           y3="4.14445"
                           yFract="0.53367972"
                           z3="8.20902"
                           zFract="0.31594298"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61925"
                           xFract="0.46604986"
                           y3="0.31894"
                           yFract="0.04106982"
                           z3="8.3214"
                           zFract="0.32026818"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67182"
                           xFract="0.98789822"
                           y3="4.05743"
                           yFract="0.52247418"
                           z3="8.11647"
                           zFract="0.31238098"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19672"
                           xFract="0.02533158"
                           y3="0.10868"
                           yFract="0.01399469"
                           z3="8.62265"
                           zFract="0.33186248"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12883"
                           xFract="0.27412887"
                           y3="1.94615"
                           yFract="0.25060522"
                           z3="10.92901"
                           zFract="0.42062804"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.89503"
                           xFract="0.24402251"
                           y3="6.14935"
                           yFract="0.79185016"
                           z3="11.02168"
                           zFract="0.42419465"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93486"
                           xFract="0.50669088"
                           y3="4.19472"
                           yFract="0.54015298"
                           z3="11.12965"
                           zFract="0.42835013"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03439"
                           xFract="0.00442839"
                           y3="4.15556"
                           yFract="0.53511036"
                           z3="11.00779"
                           zFract="0.42366006"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.04195"
                           xFract="0.26294136"
                           y3="4.24013"
                           yFract="0.54600041"
                           z3="11.29626"
                           zFract="0.43476249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.423">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93658"
                           xFract="0.24937289"
                           y3="3.90072"
                           yFract="0.50229468"
                           z3="6.71132"
                           zFract="0.25830055"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95699"
                           xFract="0.25200108"
                           y3="0.1120"
                           yFract="0.01442221"
                           z3="6.96129"
                           zFract="0.26792122"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83306"
                           xFract="0.75112158"
                           y3="3.71355"
                           yFract="0.47819285"
                           z3="6.82454"
                           zFract="0.26265809"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80262"
                           xFract="0.74720183"
                           y3="7.58498"
                           yFract="0.97671586"
                           z3="6.99274"
                           zFract="0.26913165"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86706"
                           xFract="0.49796029"
                           y3="2.37707"
                           yFract="0.30609467"
                           z3="9.77038"
                           zFract="0.3760355"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64571"
                           xFract="0.46945711"
                           y3="6.05892"
                           yFract="0.78020552"
                           z3="9.67898"
                           zFract="0.37251776"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14035"
                           xFract="0.01807283"
                           y3="2.2759"
                           yFract="0.29306704"
                           z3="9.77446"
                           zFract="0.37619253"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14921"
                           xFract="0.01921373"
                           y3="5.87989"
                           yFract="0.75715187"
                           z3="9.55919"
                           zFract="0.36790737"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85996"
                           xFract="0.23950655"
                           y3="1.77274"
                           yFract="0.22827526"
                           z3="5.60638"
                           zFract="0.2157744"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81128"
                           xFract="0.23323804"
                           y3="5.78084"
                           yFract="0.74439723"
                           z3="5.44245"
                           zFract="0.20946518"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.96044"
                           xFract="0.76752427"
                           y3="2.01647"
                           yFract="0.25966031"
                           z3="5.51593"
                           zFract="0.21229323"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8627"
                           xFract="0.75493832"
                           y3="5.52615"
                           yFract="0.71160087"
                           z3="5.63214"
                           zFract="0.21676584"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7449"
                           xFract="0.48222978"
                           y3="3.77905"
                           yFract="0.48662726"
                           z3="5.31009"
                           zFract="0.204371"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87445"
                           xFract="0.4989119"
                           y3="7.65242"
                           yFract="0.98540009"
                           z3="5.57287"
                           zFract="0.21448469"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.0504"
                           xFract="0.00648999"
                           y3="3.64681"
                           yFract="0.46959875"
                           z3="5.47196"
                           zFract="0.21060094"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.59337"
                           xFract="0.97779623"
                           y3="7.59411"
                           yFract="0.97789152"
                           z3="5.38743"
                           zFract="0.20734761"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88091"
                           xFract="0.24220428"
                           y3="2.25319"
                           yFract="0.29014268"
                           z3="8.29006"
                           zFract="0.31906199"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08271"
                           xFract="0.26819001"
                           y3="5.71983"
                           yFract="0.73654099"
                           z3="8.13622"
                           zFract="0.3131411"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79291"
                           xFract="0.74595148"
                           y3="2.0323"
                           yFract="0.26169873"
                           z3="8.72716"
                           zFract="0.33588478"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77383"
                           xFract="0.74349455"
                           y3="6.48021"
                           yFract="0.83445492"
                           z3="9.00142"
                           zFract="0.34644031"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08279"
                           xFract="0.52573978"
                           y3="4.14765"
                           yFract="0.53409179"
                           z3="8.21779"
                           zFract="0.31628051"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61776"
                           xFract="0.46585799"
                           y3="0.32156"
                           yFract="0.0414072"
                           z3="8.31095"
                           zFract="0.31986599"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66947"
                           xFract="0.98759561"
                           y3="4.05247"
                           yFract="0.52183548"
                           z3="8.11305"
                           zFract="0.31224935"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18706"
                           xFract="0.02408767"
                           y3="0.10845"
                           yFract="0.01396508"
                           z3="8.62752"
                           zFract="0.33204991"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12521"
                           xFract="0.27366273"
                           y3="1.95084"
                           yFract="0.25120915"
                           z3="10.9307"
                           zFract="0.42069308"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90085"
                           xFract="0.24477195"
                           y3="6.14802"
                           yFract="0.7916789"
                           z3="11.01745"
                           zFract="0.42403185"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94496"
                           xFract="0.50799145"
                           y3="4.18598"
                           yFract="0.53902753"
                           z3="11.12771"
                           zFract="0.42827546"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03853"
                           xFract="0.0049615"
                           y3="4.1540"
                           yFract="0.53490947"
                           z3="10.99608"
                           zFract="0.42320938"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03913"
                           xFract="0.26257823"
                           y3="4.24219"
                           yFract="0.54626568"
                           z3="11.29646"
                           zFract="0.43477019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.424">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93602"
                           xFract="0.24930078"
                           y3="3.8996"
                           yFract="0.50215045"
                           z3="6.71403"
                           zFract="0.25840486"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95571"
                           xFract="0.25183626"
                           y3="0.11072"
                           yFract="0.01425738"
                           z3="6.95912"
                           zFract="0.26783771"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83495"
                           xFract="0.75136496"
                           y3="3.71005"
                           yFract="0.47774215"
                           z3="6.82369"
                           zFract="0.26262537"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80476"
                           xFract="0.7474774"
                           y3="7.58703"
                           yFract="0.97697983"
                           z3="6.99348"
                           zFract="0.26916013"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86417"
                           xFract="0.49758814"
                           y3="2.37997"
                           yFract="0.3064681"
                           z3="9.76837"
                           zFract="0.37595814"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.64857"
                           xFract="0.46982539"
                           y3="6.0552"
                           yFract="0.77972649"
                           z3="9.67847"
                           zFract="0.37249813"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14183"
                           xFract="0.01826341"
                           y3="2.27864"
                           yFract="0.29341987"
                           z3="9.77082"
                           zFract="0.37605244"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15013"
                           xFract="0.0193322"
                           y3="5.87999"
                           yFract="0.75716475"
                           z3="9.5597"
                           zFract="0.367927"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85538"
                           xFract="0.23891679"
                           y3="1.77369"
                           yFract="0.22839759"
                           z3="5.60273"
                           zFract="0.21563392"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81217"
                           xFract="0.23335265"
                           y3="5.77757"
                           yFract="0.74397615"
                           z3="5.44863"
                           zFract="0.20970303"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.95212"
                           xFract="0.76645291"
                           y3="2.01435"
                           yFract="0.25938731"
                           z3="5.51567"
                           zFract="0.21228322"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86118"
                           xFract="0.75474259"
                           y3="5.53179"
                           yFract="0.71232713"
                           z3="5.64167"
                           zFract="0.21713262"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.74896"
                           xFract="0.48275258"
                           y3="3.78327"
                           yFract="0.48717067"
                           z3="5.31228"
                           zFract="0.20445529"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88215"
                           xFract="0.49990342"
                           y3="7.64999"
                           yFract="0.98508718"
                           z3="5.56037"
                           zFract="0.2140036"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.04205"
                           xFract="0.00541477"
                           y3="3.64619"
                           yFract="0.46951892"
                           z3="5.46461"
                           zFract="0.21031806"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.58756"
                           xFract="0.97704808"
                           y3="7.59982"
                           yFract="0.9786268"
                           z3="5.38866"
                           zFract="0.20739495"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87858"
                           xFract="0.24190425"
                           y3="2.2498"
                           yFract="0.28970615"
                           z3="8.28921"
                           zFract="0.31902927"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08316"
                           xFract="0.26824796"
                           y3="5.70879"
                           yFract="0.73511937"
                           z3="8.14652"
                           zFract="0.31353752"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79932"
                           xFract="0.74677689"
                           y3="2.03082"
                           yFract="0.26150815"
                           z3="8.72872"
                           zFract="0.33594482"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75643"
                           xFract="0.74125396"
                           y3="6.47508"
                           yFract="0.83379433"
                           z3="9.00252"
                           zFract="0.34648265"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08365"
                           xFract="0.52585052"
                           y3="4.15065"
                           yFract="0.5344781"
                           z3="8.22661"
                           zFract="0.31661997"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61659"
                           xFract="0.46570733"
                           y3="0.32358"
                           yFract="0.04166731"
                           z3="8.30131"
                           zFract="0.31949497"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66713"
                           xFract="0.98729429"
                           y3="4.04801"
                           yFract="0.52126117"
                           z3="8.10999"
                           zFract="0.31213158"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17785"
                           xFract="0.0229017"
                           y3="0.1079"
                           yFract="0.01389425"
                           z3="8.63193"
                           zFract="0.33221964"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12178"
                           xFract="0.27322105"
                           y3="1.95573"
                           yFract="0.25183883"
                           z3="10.93273"
                           zFract="0.42077121"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90669"
                           xFract="0.24552396"
                           y3="6.14712"
                           yFract="0.79156301"
                           z3="11.01294"
                           zFract="0.42385827"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.95487"
                           xFract="0.50926756"
                           y3="4.17764"
                           yFract="0.53795359"
                           z3="11.12537"
                           zFract="0.4281854"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04298"
                           xFract="0.00553452"
                           y3="4.15281"
                           yFract="0.53475624"
                           z3="10.98459"
                           zFract="0.42276716"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03622"
                           xFract="0.26220351"
                           y3="4.24407"
                           yFract="0.54650776"
                           z3="11.29674"
                           zFract="0.43478097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.425">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93544"
                           xFract="0.24922609"
                           y3="3.89847"
                           yFract="0.50200494"
                           z3="6.71677"
                           zFract="0.25851031"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95441"
                           xFract="0.25166886"
                           y3="0.10941"
                           yFract="0.0140887"
                           z3="6.95696"
                           zFract="0.26775457"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83683"
                           xFract="0.75160705"
                           y3="3.7066"
                           yFract="0.4772979"
                           z3="6.82292"
                           zFract="0.26259574"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80686"
                           xFract="0.74774782"
                           y3="7.58916"
                           yFract="0.97725411"
                           z3="6.99421"
                           zFract="0.26918823"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.86125"
                           xFract="0.49721214"
                           y3="2.38283"
                           yFract="0.30683639"
                           z3="9.7663"
                           zFract="0.37587847"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65151"
                           xFract="0.47020397"
                           y3="6.05147"
                           yFract="0.77924618"
                           z3="9.67792"
                           zFract="0.37247697"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14331"
                           xFract="0.01845399"
                           y3="2.2813"
                           yFract="0.29376239"
                           z3="9.76717"
                           zFract="0.37591196"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15099"
                           xFract="0.01944294"
                           y3="5.88006"
                           yFract="0.75717376"
                           z3="9.5602"
                           zFract="0.36794624"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85121"
                           xFract="0.23837982"
                           y3="1.7750"
                           yFract="0.22856628"
                           z3="5.59854"
                           zFract="0.21547266"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81345"
                           xFract="0.23351747"
                           y3="5.77442"
                           yFract="0.74357053"
                           z3="5.45486"
                           zFract="0.20994281"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94281"
                           xFract="0.76525406"
                           y3="2.01156"
                           yFract="0.25902805"
                           z3="5.51555"
                           zFract="0.2122786"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85933"
                           xFract="0.75450437"
                           y3="5.5378"
                           yFract="0.71310103"
                           z3="5.65099"
                           zFract="0.21749132"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75309"
                           xFract="0.4832844"
                           y3="3.78747"
                           yFract="0.4877115"
                           z3="5.31501"
                           zFract="0.20456036"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.88969"
                           xFract="0.50087435"
                           y3="7.6477"
                           yFract="0.98479229"
                           z3="5.54772"
                           zFract="0.21351674"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.03404"
                           xFract="0.00438332"
                           y3="3.64642"
                           yFract="0.46954853"
                           z3="5.45735"
                           zFract="0.21003864"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.58216"
                           xFract="0.97635273"
                           y3="7.60587"
                           yFract="0.97940586"
                           z3="5.3904"
                           zFract="0.20746192"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87666"
                           xFract="0.24165701"
                           y3="2.24667"
                           yFract="0.2893031"
                           z3="8.28815"
                           zFract="0.31898848"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08307"
                           xFract="0.26823637"
                           y3="5.69855"
                           yFract="0.73380077"
                           z3="8.1573"
                           zFract="0.31395241"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.80554"
                           xFract="0.74757784"
                           y3="2.02935"
                           yFract="0.26131886"
                           z3="8.73022"
                           zFract="0.33600256"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7391"
                           xFract="0.73902238"
                           y3="6.46939"
                           yFract="0.83306163"
                           z3="9.00435"
                           zFract="0.34655308"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08432"
                           xFract="0.5259368"
                           y3="4.15341"
                           yFract="0.5348335"
                           z3="8.23545"
                           zFract="0.3169602"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61572"
                           xFract="0.4655953"
                           y3="0.32502"
                           yFract="0.04185274"
                           z3="8.29248"
                           zFract="0.31915513"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6648"
                           xFract="0.98699426"
                           y3="4.04406"
                           yFract="0.52075253"
                           z3="8.1073"
                           zFract="0.31202805"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16914"
                           xFract="0.02178011"
                           y3="0.10701"
                           yFract="0.01377965"
                           z3="8.63584"
                           zFract="0.33237012"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11852"
                           xFract="0.27280126"
                           y3="1.96083"
                           yFract="0.25249556"
                           z3="10.93508"
                           zFract="0.42086165"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91246"
                           xFract="0.24626697"
                           y3="6.14668"
                           yFract="0.79150635"
                           z3="11.00819"
                           zFract="0.42367546"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.96453"
                           xFract="0.51051147"
                           y3="4.16971"
                           yFract="0.53693245"
                           z3="11.12265"
                           zFract="0.42808072"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04769"
                           xFract="0.00614103"
                           y3="4.15199"
                           yFract="0.53465065"
                           z3="10.97339"
                           zFract="0.4223361"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03326"
                           xFract="0.26182235"
                           y3="4.24576"
                           yFract="0.54672539"
                           z3="11.29709"
                           zFract="0.43479444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.426">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93483"
                           xFract="0.24914754"
                           y3="3.89733"
                           yFract="0.50185815"
                           z3="6.71954"
                           zFract="0.25861692"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95307"
                           xFract="0.2514963"
                           y3="0.10808"
                           yFract="0.01391743"
                           z3="6.95482"
                           zFract="0.26767221"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83868"
                           xFract="0.75184527"
                           y3="3.70319"
                           yFract="0.47685879"
                           z3="6.82223"
                           zFract="0.26256918"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.80893"
                           xFract="0.74801437"
                           y3="7.59135"
                           yFract="0.97753612"
                           z3="6.99492"
                           zFract="0.26921555"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85832"
                           xFract="0.49683484"
                           y3="2.38565"
                           yFract="0.30719952"
                           z3="9.76417"
                           zFract="0.37579649"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.65452"
                           xFract="0.47059157"
                           y3="6.04774"
                           yFract="0.77876587"
                           z3="9.67734"
                           zFract="0.37245464"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1448"
                           xFract="0.01864586"
                           y3="2.28387"
                           yFract="0.29409333"
                           z3="9.76351"
                           zFract="0.37577109"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15179"
                           xFract="0.01954596"
                           y3="5.8801"
                           yFract="0.75717891"
                           z3="9.56068"
                           zFract="0.36796471"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84747"
                           xFract="0.23789822"
                           y3="1.77662"
                           yFract="0.22877488"
                           z3="5.59388"
                           zFract="0.21529331"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81508"
                           xFract="0.23372737"
                           y3="5.77146"
                           yFract="0.74318937"
                           z3="5.46112"
                           zFract="0.21018374"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.93258"
                           xFract="0.76393675"
                           y3="2.00813"
                           yFract="0.25858637"
                           z3="5.51555"
                           zFract="0.2122786"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8572"
                           xFract="0.75423009"
                           y3="5.54412"
                           yFract="0.71391486"
                           z3="5.6601"
                           zFract="0.21784194"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.75726"
                           xFract="0.48382137"
                           y3="3.79162"
                           yFract="0.4882459"
                           z3="5.31829"
                           zFract="0.2046866"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89701"
                           xFract="0.50181694"
                           y3="7.64556"
                           yFract="0.98451673"
                           z3="5.53498"
                           zFract="0.21302641"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.02643"
                           xFract="0.00340338"
                           y3="3.64753"
                           yFract="0.46969147"
                           z3="5.45021"
                           zFract="0.20976384"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.5772"
                           xFract="0.97571403"
                           y3="7.6122"
                           yFract="0.98022097"
                           z3="5.39261"
                           zFract="0.20754697"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87516"
                           xFract="0.24146385"
                           y3="2.24382"
                           yFract="0.2889361"
                           z3="8.28687"
                           zFract="0.31893921"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08237"
                           xFract="0.26814623"
                           y3="5.68915"
                           yFract="0.73259033"
                           z3="8.16849"
                           zFract="0.31438309"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81154"
                           xFract="0.74835046"
                           y3="2.02789"
                           yFract="0.26113086"
                           z3="8.73164"
                           zFract="0.33605721"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.72198"
                           xFract="0.73681784"
                           y3="6.46317"
                           yFract="0.83226068"
                           z3="9.00687"
                           zFract="0.34665007"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08481"
                           xFract="0.5259999"
                           y3="4.1559"
                           yFract="0.53515414"
                           z3="8.24421"
                           zFract="0.31729735"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61514"
                           xFract="0.46552062"
                           y3="0.32587"
                           yFract="0.04196219"
                           z3="8.28443"
                           zFract="0.3188453"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66253"
                           xFract="0.98670195"
                           y3="4.04063"
                           yFract="0.52031085"
                           z3="8.10498"
                           zFract="0.31193876"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16094"
                           xFract="0.0207242"
                           y3="0.10578"
                           yFract="0.01362126"
                           z3="8.63923"
                           zFract="0.3325006"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11545"
                           xFract="0.27240593"
                           y3="1.96611"
                           yFract="0.25317546"
                           z3="10.93771"
                           zFract="0.42096288"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91811"
                           xFract="0.24699451"
                           y3="6.14671"
                           yFract="0.79151021"
                           z3="11.00325"
                           zFract="0.42348533"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.97389"
                           xFract="0.51171676"
                           y3="4.16218"
                           yFract="0.53596281"
                           z3="11.11959"
                           zFract="0.42796294"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0526"
                           xFract="0.00677329"
                           y3="4.15156"
                           yFract="0.53459528"
                           z3="10.96254"
                           zFract="0.42191851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.03026"
                           xFract="0.26143604"
                           y3="4.24726"
                           yFract="0.54691854"
                           z3="11.29751"
                           zFract="0.4348106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.427">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9342"
                           xFract="0.24906642"
                           y3="3.89618"
                           yFract="0.50171006"
                           z3="6.72234"
                           zFract="0.25872468"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95173"
                           xFract="0.25132375"
                           y3="0.10673"
                           yFract="0.01374359"
                           z3="6.9527"
                           zFract="0.26759062"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84051"
                           xFract="0.75208092"
                           y3="3.69984"
                           yFract="0.47642741"
                           z3="6.8216"
                           zFract="0.26254493"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81095"
                           xFract="0.74827449"
                           y3="7.59361"
                           yFract="0.97782714"
                           z3="6.99562"
                           zFract="0.26924249"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85538"
                           xFract="0.49645626"
                           y3="2.38841"
                           yFract="0.30755492"
                           z3="9.76199"
                           zFract="0.37571259"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6576"
                           xFract="0.47098818"
                           y3="6.0440"
                           yFract="0.77828427"
                           z3="9.67673"
                           zFract="0.37243117"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14629"
                           xFract="0.01883772"
                           y3="2.28635"
                           yFract="0.29441268"
                           z3="9.75985"
                           zFract="0.37563023"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15253"
                           xFract="0.01964125"
                           y3="5.88012"
                           yFract="0.75718149"
                           z3="9.56115"
                           zFract="0.3679828"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84417"
                           xFract="0.23747328"
                           y3="1.77853"
                           yFract="0.22902083"
                           z3="5.58879"
                           zFract="0.21509741"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81703"
                           xFract="0.23397847"
                           y3="5.7687"
                           yFract="0.74283396"
                           z3="5.46741"
                           zFract="0.21042582"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.92151"
                           xFract="0.76251127"
                           y3="2.00407"
                           yFract="0.25806356"
                           z3="5.51567"
                           zFract="0.21228322"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85485"
                           xFract="0.75392748"
                           y3="5.55073"
                           yFract="0.71476603"
                           z3="5.66896"
                           zFract="0.21818294"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76145"
                           xFract="0.48436092"
                           y3="3.79569"
                           yFract="0.48876999"
                           z3="5.3221"
                           zFract="0.20483323"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90406"
                           xFract="0.50272477"
                           y3="7.64358"
                           yFract="0.98426176"
                           z3="5.52221"
                           zFract="0.21253493"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01925"
                           xFract="0.00247882"
                           y3="3.64949"
                           yFract="0.46994386"
                           z3="5.44328"
                           zFract="0.20949712"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.57273"
                           xFract="0.97513843"
                           y3="7.61878"
                           yFract="0.98106827"
                           z3="5.39525"
                           zFract="0.20764858"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87406"
                           xFract="0.24132221"
                           y3="2.24124"
                           yFract="0.28860388"
                           z3="8.28535"
                           zFract="0.31888071"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.08105"
                           xFract="0.26797625"
                           y3="5.68065"
                           yFract="0.73149579"
                           z3="8.17998"
                           zFract="0.31482531"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81727"
                           xFract="0.74908831"
                           y3="2.02646"
                           yFract="0.26094672"
                           z3="8.73299"
                           zFract="0.33610917"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.70526"
                           xFract="0.73466481"
                           y3="6.4565"
                           yFract="0.83140179"
                           z3="9.01006"
                           zFract="0.34677284"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08512"
                           xFract="0.52603982"
                           y3="4.15806"
                           yFract="0.53543228"
                           z3="8.25286"
                           zFract="0.31763026"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61483"
                           xFract="0.4654807"
                           y3="0.32617"
                           yFract="0.04200082"
                           z3="8.27715"
                           zFract="0.31856512"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66034"
                           xFract="0.98641994"
                           y3="4.03773"
                           yFract="0.51993742"
                           z3="8.10302"
                           zFract="0.31186332"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15328"
                           xFract="0.01973782"
                           y3="0.1042"
                           yFract="0.01341781"
                           z3="8.6421"
                           zFract="0.33261106"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11254"
                           xFract="0.27203121"
                           y3="1.97159"
                           yFract="0.25388112"
                           z3="10.9406"
                           zFract="0.4210741"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92358"
                           xFract="0.24769888"
                           y3="6.14722"
                           yFract="0.79157588"
                           z3="10.99816"
                           zFract="0.42328943"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9829"
                           xFract="0.51287697"
                           y3="4.15506"
                           yFract="0.53504597"
                           z3="11.11621"
                           zFract="0.42783286"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05766"
                           xFract="0.00742486"
                           y3="4.15152"
                           yFract="0.53459013"
                           z3="10.9521"
                           zFract="0.42151671"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02726"
                           xFract="0.26104973"
                           y3="4.24856"
                           yFract="0.54708594"
                           z3="11.29799"
                           zFract="0.43482908"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.428">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93354"
                           xFract="0.24898143"
                           y3="3.89502"
                           yFract="0.50156069"
                           z3="6.72515"
                           zFract="0.25883283"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.95036"
                           xFract="0.25114734"
                           y3="0.10536"
                           yFract="0.01356718"
                           z3="6.9506"
                           zFract="0.2675098"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8423"
                           xFract="0.75231142"
                           y3="3.69656"
                           yFract="0.47600505"
                           z3="6.82105"
                           zFract="0.26252377"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81293"
                           xFract="0.74852945"
                           y3="7.59592"
                           yFract="0.9781246"
                           z3="6.99632"
                           zFract="0.26926943"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.85244"
                           xFract="0.49607767"
                           y3="2.39112"
                           yFract="0.30790389"
                           z3="9.75976"
                           zFract="0.37562677"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66072"
                           xFract="0.47138994"
                           y3="6.04027"
                           yFract="0.77780396"
                           z3="9.67611"
                           zFract="0.3724073"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14777"
                           xFract="0.0190283"
                           y3="2.28873"
                           yFract="0.29471915"
                           z3="9.7562"
                           zFract="0.37548975"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15322"
                           xFract="0.0197301"
                           y3="5.8801"
                           yFract="0.75717891"
                           z3="9.56161"
                           zFract="0.36800051"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84135"
                           xFract="0.23711015"
                           y3="1.78069"
                           yFract="0.22929898"
                           z3="5.58331"
                           zFract="0.2148865"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81926"
                           xFract="0.23426563"
                           y3="5.76616"
                           yFract="0.74250689"
                           z3="5.47372"
                           zFract="0.21066868"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90965"
                           xFract="0.76098406"
                           y3="1.9994"
                           yFract="0.25746221"
                           z3="5.5159"
                           zFract="0.21229207"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85229"
                           xFract="0.75359783"
                           y3="5.55758"
                           yFract="0.7156481"
                           z3="5.67754"
                           zFract="0.21851316"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76561"
                           xFract="0.4848966"
                           y3="3.79965"
                           yFract="0.48927992"
                           z3="5.3264"
                           zFract="0.20499873"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91077"
                           xFract="0.50358881"
                           y3="7.64178"
                           yFract="0.98402998"
                           z3="5.50948"
                           zFract="0.21204498"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.01252"
                           xFract="0.0016122"
                           y3="3.65228"
                           yFract="0.47030312"
                           z3="5.43656"
                           zFract="0.20923849"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.56878"
                           xFract="0.97462979"
                           y3="7.62554"
                           yFract="0.98193876"
                           z3="5.39827"
                           zFract="0.20776481"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87338"
                           xFract="0.24123464"
                           y3="2.23892"
                           yFract="0.28830513"
                           z3="8.28361"
                           zFract="0.31881374"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07906"
                           xFract="0.26772"
                           y3="5.67304"
                           yFract="0.73051585"
                           z3="8.19167"
                           zFract="0.31527522"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82271"
                           xFract="0.74978882"
                           y3="2.02507"
                           yFract="0.26076773"
                           z3="8.73424"
                           zFract="0.33615727"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68907"
                           xFract="0.73258003"
                           y3="6.44939"
                           yFract="0.83048623"
                           z3="9.01385"
                           zFract="0.34691871"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08527"
                           xFract="0.52605913"
                           y3="4.15987"
                           yFract="0.53566535"
                           z3="8.26133"
                           zFract="0.31795625"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61476"
                           xFract="0.46547168"
                           y3="0.32595"
                           yFract="0.04197249"
                           z3="8.27058"
                           zFract="0.31831226"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65825"
                           xFract="0.98615082"
                           y3="4.03536"
                           yFract="0.51963223"
                           z3="8.1014"
                           zFract="0.31180097"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14617"
                           xFract="0.01882227"
                           y3="0.10228"
                           yFract="0.01317057"
                           z3="8.64442"
                           zFract="0.33270035"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10978"
                           xFract="0.27167581"
                           y3="1.97725"
                           yFract="0.25460996"
                           z3="10.94376"
                           zFract="0.42119572"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92884"
                           xFract="0.24837621"
                           y3="6.14821"
                           yFract="0.79170337"
                           z3="10.99297"
                           zFract="0.42308968"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99151"
                           xFract="0.51398568"
                           y3="4.14837"
                           yFract="0.5341845"
                           z3="11.11254"
                           zFract="0.42769161"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06282"
                           xFract="0.00808931"
                           y3="4.15189"
                           yFract="0.53463777"
                           z3="10.94213"
                           zFract="0.42113299"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02428"
                           xFract="0.260666"
                           y3="4.24966"
                           yFract="0.54722759"
                           z3="11.29853"
                           zFract="0.43484986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.429">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93286"
                           xFract="0.24889387"
                           y3="3.89387"
                           yFract="0.5014126"
                           z3="6.72798"
                           zFract="0.25894175"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94899"
                           xFract="0.25097092"
                           y3="0.10397"
                           yFract="0.01338819"
                           z3="6.94852"
                           zFract="0.26742974"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84405"
                           xFract="0.75253676"
                           y3="3.69335"
                           yFract="0.4755917"
                           z3="6.82057"
                           zFract="0.26250529"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81485"
                           xFract="0.74877669"
                           y3="7.59829"
                           yFract="0.97842978"
                           z3="6.9970"
                           zFract="0.26929561"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84952"
                           xFract="0.49570167"
                           y3="2.39376"
                           yFract="0.30824384"
                           z3="9.7575"
                           zFract="0.37553978"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6639"
                           xFract="0.47179943"
                           y3="6.03655"
                           yFract="0.77732494"
                           z3="9.67547"
                           zFract="0.37238267"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.14925"
                           xFract="0.01921888"
                           y3="2.2910"
                           yFract="0.29501146"
                           z3="9.75256"
                           zFract="0.37534966"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15384"
                           xFract="0.01980994"
                           y3="5.88007"
                           yFract="0.75717505"
                           z3="9.56205"
                           zFract="0.36801744"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8390"
                           xFract="0.23680754"
                           y3="1.78309"
                           yFract="0.22960802"
                           z3="5.57751"
                           zFract="0.21466327"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82173"
                           xFract="0.23458369"
                           y3="5.76385"
                           yFract="0.74220943"
                           z3="5.48001"
                           zFract="0.21091076"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8971"
                           xFract="0.759368"
                           y3="1.99417"
                           yFract="0.25678874"
                           z3="5.51621"
                           zFract="0.212304"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84957"
                           xFract="0.75324757"
                           y3="5.56463"
                           yFract="0.71655592"
                           z3="5.68583"
                           zFract="0.21883222"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.76972"
                           xFract="0.48542584"
                           y3="3.8035"
                           yFract="0.48977568"
                           z3="5.33119"
                           zFract="0.20518308"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9171"
                           xFract="0.50440392"
                           y3="7.64017"
                           yFract="0.98382266"
                           z3="5.49686"
                           zFract="0.21155927"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00625"
                           xFract="0.00080481"
                           y3="3.65587"
                           yFract="0.47076541"
                           z3="5.43009"
                           zFract="0.20898948"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.5654"
                           xFract="0.97419455"
                           y3="7.63244"
                           yFract="0.98282727"
                           z3="5.40165"
                           zFract="0.2078949"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87309"
                           xFract="0.2411973"
                           y3="2.23686"
                           yFract="0.28803987"
                           z3="8.28164"
                           zFract="0.31873792"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07637"
                           xFract="0.26737361"
                           y3="5.66635"
                           yFract="0.72965438"
                           z3="8.20346"
                           zFract="0.31572899"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82783"
                           xFract="0.75044812"
                           y3="2.02372"
                           yFract="0.26059389"
                           z3="8.7354"
                           zFract="0.33620192"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.67356"
                           xFract="0.73058281"
                           y3="6.4419"
                           yFract="0.82952175"
                           z3="9.01816"
                           zFract="0.34708459"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08527"
                           xFract="0.52605913"
                           y3="4.16129"
                           yFract="0.53584821"
                           z3="8.26956"
                           zFract="0.318273"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61492"
                           xFract="0.46549229"
                           y3="0.32525"
                           yFract="0.04188236"
                           z3="8.2647"
                           zFract="0.31808595"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65628"
                           xFract="0.98589714"
                           y3="4.03353"
                           yFract="0.51939659"
                           z3="8.1001"
                           zFract="0.31175094"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13961"
                           xFract="0.01797754"
                           y3="0.10001"
                           yFract="0.01287826"
                           z3="8.64622"
                           zFract="0.33276962"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10717"
                           xFract="0.27133972"
                           y3="1.98309"
                           yFract="0.25536197"
                           z3="10.94714"
                           zFract="0.42132581"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93383"
                           xFract="0.24901877"
                           y3="6.14965"
                           yFract="0.79188879"
                           z3="10.98773"
                           zFract="0.42288801"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99969"
                           xFract="0.51503902"
                           y3="4.1421"
                           yFract="0.53337712"
                           z3="11.10863"
                           zFract="0.42754112"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06801"
                           xFract="0.00875763"
                           y3="4.15267"
                           yFract="0.53473821"
                           z3="10.93267"
                           zFract="0.4207689"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.02134"
                           xFract="0.26028741"
                           y3="4.25055"
                           yFract="0.54734219"
                           z3="11.29914"
                           zFract="0.43487334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.430">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93217"
                           xFract="0.24880502"
                           y3="3.89272"
                           yFract="0.50126452"
                           z3="6.73081"
                           zFract="0.25905067"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94762"
                           xFract="0.25079451"
                           y3="0.10257"
                           yFract="0.01320791"
                           z3="6.94647"
                           zFract="0.26735084"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84576"
                           xFract="0.75275696"
                           y3="3.69021"
                           yFract="0.47518736"
                           z3="6.82016"
                           zFract="0.26248951"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81671"
                           xFract="0.7490162"
                           y3="7.60071"
                           yFract="0.9787414"
                           z3="6.99768"
                           zFract="0.26932178"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8466"
                           xFract="0.49532566"
                           y3="2.39635"
                           yFract="0.30857735"
                           z3="9.75519"
                           zFract="0.37545088"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.66712"
                           xFract="0.47221407"
                           y3="6.03285"
                           yFract="0.77684849"
                           z3="9.67482"
                           zFract="0.37235765"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15072"
                           xFract="0.01940817"
                           y3="2.29316"
                           yFract="0.2952896"
                           z3="9.74894"
                           zFract="0.37521033"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15441"
                           xFract="0.01988333"
                           y3="5.88002"
                           yFract="0.75716861"
                           z3="9.56247"
                           zFract="0.36803361"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83713"
                           xFract="0.23656674"
                           y3="1.78569"
                           yFract="0.22994283"
                           z3="5.57142"
                           zFract="0.21442889"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82439"
                           xFract="0.23492621"
                           y3="5.7618"
                           yFract="0.74194545"
                           z3="5.48626"
                           zFract="0.21115131"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88394"
                           xFract="0.75767339"
                           y3="1.98844"
                           yFract="0.25605089"
                           z3="5.51663"
                           zFract="0.21232017"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84673"
                           xFract="0.75288187"
                           y3="5.57181"
                           yFract="0.71748049"
                           z3="5.69379"
                           zFract="0.21913858"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77378"
                           xFract="0.48594865"
                           y3="3.80721"
                           yFract="0.49025342"
                           z3="5.33644"
                           zFract="0.20538514"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92297"
                           xFract="0.5051598"
                           y3="7.63876"
                           yFract="0.98364109"
                           z3="5.48439"
                           zFract="0.21107934"/>
                     <atom elementType="O"
                           id="a35"
                           x3="0.00043"
                           xFract="0.00005537"
                           y3="3.66025"
                           yFract="0.47132942"
                           z3="5.42389"
                           zFract="0.20875086"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.5626"
                           xFract="0.97383399"
                           y3="7.63946"
                           yFract="0.98373123"
                           z3="5.40534"
                           zFract="0.20803692"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87318"
                           xFract="0.24120889"
                           y3="2.23505"
                           yFract="0.28780679"
                           z3="8.27944"
                           zFract="0.31865325"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.07296"
                           xFract="0.26693451"
                           y3="5.66056"
                           yFract="0.72890881"
                           z3="8.21528"
                           zFract="0.31618391"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83262"
                           xFract="0.75106493"
                           y3="2.02242"
                           yFract="0.26042649"
                           z3="8.73645"
                           zFract="0.33624233"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.65883"
                           xFract="0.72868603"
                           y3="6.43409"
                           yFract="0.82851606"
                           z3="9.02296"
                           zFract="0.34726933"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08513"
                           xFract="0.5260411"
                           y3="4.16228"
                           yFract="0.53597569"
                           z3="8.27746"
                           zFract="0.31857705"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61527"
                           xFract="0.46553736"
                           y3="0.32408"
                           yFract="0.0417317"
                           z3="8.25945"
                           zFract="0.31788389"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65445"
                           xFract="0.98566149"
                           y3="4.03222"
                           yFract="0.5192279"
                           z3="8.09911"
                           zFract="0.31171284"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13361"
                           xFract="0.01720492"
                           y3="0.09742"
                           yFract="0.01254475"
                           z3="8.64749"
                           zFract="0.3328185"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1047"
                           xFract="0.27102166"
                           y3="1.98908"
                           yFract="0.2561333"
                           z3="10.95073"
                           zFract="0.42146398"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.93852"
                           xFract="0.2496227"
                           y3="6.15154"
                           yFract="0.79213217"
                           z3="10.98249"
                           zFract="0.42268634"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.00742"
                           xFract="0.51603441"
                           y3="4.13623"
                           yFract="0.53262124"
                           z3="11.10449"
                           zFract="0.42738179"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0732"
                           xFract="0.00942594"
                           y3="4.15386"
                           yFract="0.53489145"
                           z3="10.92375"
                           zFract="0.42042559"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01845"
                           xFract="0.25991527"
                           y3="4.25125"
                           yFract="0.54743233"
                           z3="11.29979"
                           zFract="0.43489836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO1OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s9;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.431">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93146"
                           xFract="0.24871359"
                           y3="3.89157"
                           yFract="0.50111643"
                           z3="6.73364"
                           zFract="0.25915959"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94625"
                           xFract="0.25061809"
                           y3="0.10117"
                           yFract="0.01302763"
                           z3="6.94444"
                           zFract="0.26727271"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84741"
                           xFract="0.75296943"
                           y3="3.68716"
                           yFract="0.47479461"
                           z3="6.81981"
                           zFract="0.26247604"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81851"
                           xFract="0.74924798"
                           y3="7.60317"
                           yFract="0.97905818"
                           z3="6.99836"
                           zFract="0.26934795"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84371"
                           xFract="0.49495351"
                           y3="2.39887"
                           yFract="0.30890185"
                           z3="9.75286"
                           zFract="0.3753612"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67038"
                           xFract="0.47263386"
                           y3="6.02916"
                           yFract="0.77637333"
                           z3="9.67418"
                           zFract="0.37233302"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15217"
                           xFract="0.01959489"
                           y3="2.2952"
                           yFract="0.29555229"
                           z3="9.74534"
                           zFract="0.37507178"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15491"
                           xFract="0.01994772"
                           y3="5.87994"
                           yFract="0.75715831"
                           z3="9.56288"
                           zFract="0.36804939"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83574"
                           xFract="0.23638775"
                           y3="1.78847"
                           yFract="0.23030081"
                           z3="5.56511"
                           zFract="0.21418603"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82722"
                           xFract="0.23529063"
                           y3="5.76003"
                           yFract="0.74171753"
                           z3="5.49245"
                           zFract="0.21138955"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87027"
                           xFract="0.75591311"
                           y3="1.98228"
                           yFract="0.25525767"
                           z3="5.51712"
                           zFract="0.21233903"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8438"
                           xFract="0.75250457"
                           y3="5.57908"
                           yFract="0.71841665"
                           z3="5.70143"
                           zFract="0.21943262"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.77777"
                           xFract="0.48646244"
                           y3="3.81076"
                           yFract="0.49071055"
                           z3="5.34211"
                           zFract="0.20560337"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92837"
                           xFract="0.50585516"
                           y3="7.63756"
                           yFract="0.98348657"
                           z3="5.47212"
                           zFract="0.2106071"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.76086"
                           xFract="0.99936388"
                           y3="3.6654"
                           yFract="0.47199258"
                           z3="5.41799"
                           zFract="0.20852378"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.56041"
                           xFract="0.97355198"
                           y3="7.64655"
                           yFract="0.98464421"
                           z3="5.40932"
                           zFract="0.2081901"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87365"
                           xFract="0.24126941"
                           y3="2.23347"
                           yFract="0.28760334"
                           z3="8.2770"
                           zFract="0.31855934"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0688"
                           xFract="0.26639883"
                           y3="5.65566"
                           yFract="0.72827783"
                           z3="8.22706"
                           zFract="0.31663729"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83704"
                           xFract="0.75163409"
                           y3="2.02117"
                           yFract="0.26026552"
                           z3="8.73739"
                           zFract="0.33627851"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64503"
                           xFract="0.72690901"
                           y3="6.42602"
                           yFract="0.82747689"
                           z3="9.02817"
                           zFract="0.34746985"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08485"
                           xFract="0.52600505"
                           y3="4.1628"
                           yFract="0.53604265"
                           z3="8.28498"
                           zFract="0.31886647"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61579"
                           xFract="0.46560432"
                           y3="0.32247"
                           yFract="0.04152438"
                           z3="8.25479"
                           zFract="0.31770454"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65277"
                           xFract="0.98544516"
                           y3="4.03143"
                           yFract="0.51912617"
                           z3="8.0984"
                           zFract="0.31168551"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12817"
                           xFract="0.01650442"
                           y3="0.09451"
                           yFract="0.01217003"
                           z3="8.64823"
                           zFract="0.33284698"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10237"
                           xFract="0.27072163"
                           y3="1.99523"
                           yFract="0.25692524"
                           z3="10.95448"
                           zFract="0.42160831"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94286"
                           xFract="0.25018157"
                           y3="6.15384"
                           yFract="0.79242834"
                           z3="10.97731"
                           zFract="0.42248697"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01469"
                           xFract="0.51697056"
                           y3="4.13077"
                           yFract="0.53191815"
                           z3="11.10017"
                           zFract="0.42721552"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07835"
                           xFract="0.01008911"
                           y3="4.15545"
                           yFract="0.53509619"
                           z3="10.91541"
                           zFract="0.42010461"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01564"
                           xFract="0.25955343"
                           y3="4.25175"
                           yFract="0.54749672"
                           z3="11.30051"
                           zFract="0.43492607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.432">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93074"
                           xFract="0.24862088"
                           y3="3.89042"
                           yFract="0.50096835"
                           z3="6.73648"
                           zFract="0.2592689"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94487"
                           xFract="0.25044039"
                           y3="0.09975"
                           yFract="0.01284478"
                           z3="6.94243"
                           zFract="0.26719535"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8490"
                           xFract="0.75317417"
                           y3="3.68418"
                           yFract="0.47441088"
                           z3="6.81954"
                           zFract="0.26246565"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82024"
                           xFract="0.74947076"
                           y3="7.60567"
                           yFract="0.9793801"
                           z3="6.99903"
                           zFract="0.26937373"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.84084"
                           xFract="0.49458394"
                           y3="2.40133"
                           yFract="0.30921863"
                           z3="9.7505"
                           zFract="0.37527037"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67366"
                           xFract="0.47305622"
                           y3="6.02549"
                           yFract="0.77590074"
                           z3="9.67354"
                           zFract="0.37230839"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15361"
                           xFract="0.01978032"
                           y3="2.29713"
                           yFract="0.29580082"
                           z3="9.74176"
                           zFract="0.37493399"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15536"
                           xFract="0.02000567"
                           y3="5.87986"
                           yFract="0.75714801"
                           z3="9.56327"
                           zFract="0.3680644"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8348"
                           xFract="0.23626671"
                           y3="1.79142"
                           yFract="0.23068068"
                           z3="5.55862"
                           zFract="0.21393625"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8302"
                           xFract="0.23567437"
                           y3="5.75855"
                           yFract="0.74152695"
                           z3="5.49857"
                           zFract="0.21162509"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.85616"
                           xFract="0.75409617"
                           y3="1.97574"
                           yFract="0.25441551"
                           z3="5.51771"
                           zFract="0.21236173"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84082"
                           xFract="0.75212084"
                           y3="5.58638"
                           yFract="0.71935667"
                           z3="5.70873"
                           zFract="0.21971358"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78168"
                           xFract="0.48696593"
                           y3="3.81413"
                           yFract="0.49114451"
                           z3="5.34821"
                           zFract="0.20583814"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9333"
                           xFract="0.50648999"
                           y3="7.63657"
                           yFract="0.98335909"
                           z3="5.46007"
                           zFract="0.21014333"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75591"
                           xFract="0.99872647"
                           y3="3.67128"
                           yFract="0.47274975"
                           z3="5.4124"
                           zFract="0.20830864"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.55885"
                           xFract="0.9733511"
                           y3="7.65367"
                           yFract="0.98556105"
                           z3="5.41354"
                           zFract="0.20835251"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87448"
                           xFract="0.24137629"
                           y3="2.2321"
                           yFract="0.28742692"
                           z3="8.27432"
                           zFract="0.3184562"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.06392"
                           xFract="0.26577043"
                           y3="5.65162"
                           yFract="0.7277576"
                           z3="8.23869"
                           zFract="0.3170849"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84111"
                           xFract="0.75215818"
                           y3="2.01997"
                           yFract="0.260111"
                           z3="8.73821"
                           zFract="0.33631007"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63226"
                           xFract="0.72526462"
                           y3="6.41775"
                           yFract="0.82641196"
                           z3="9.03372"
                           zFract="0.34768345"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08444"
                           xFract="0.52595225"
                           y3="4.16285"
                           yFract="0.53604909"
                           z3="8.29206"
                           zFract="0.31913896"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61646"
                           xFract="0.46569059"
                           y3="0.32044"
                           yFract="0.04126297"
                           z3="8.25065"
                           zFract="0.3175452"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65123"
                           xFract="0.98524685"
                           y3="4.03115"
                           yFract="0.51909011"
                           z3="8.09794"
                           zFract="0.31166781"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12331"
                           xFract="0.0158786"
                           y3="0.0913"
                           yFract="0.01175668"
                           z3="8.64845"
                           zFract="0.33285545"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10017"
                           xFract="0.27043833"
                           y3="2.00153"
                           yFract="0.25773649"
                           z3="10.95838"
                           zFract="0.42175841"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94682"
                           xFract="0.25069149"
                           y3="6.15654"
                           yFract="0.79277602"
                           z3="10.97223"
                           zFract="0.42229146"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.02147"
                           xFract="0.51784362"
                           y3="4.12571"
                           yFract="0.53126658"
                           z3="11.0957"
                           zFract="0.42704348"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08344"
                           xFract="0.01074455"
                           y3="4.15746"
                           yFract="0.53535502"
                           z3="10.90767"
                           zFract="0.41980672"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0129"
                           xFract="0.2592006"
                           y3="4.25206"
                           yFract="0.54753663"
                           z3="11.30127"
                           zFract="0.43495532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.433">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.93001"
                           xFract="0.24852687"
                           y3="3.88929"
                           yFract="0.50082284"
                           z3="6.73931"
                           zFract="0.25937781"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94351"
                           xFract="0.25026527"
                           y3="0.09833"
                           yFract="0.01266193"
                           z3="6.94046"
                           zFract="0.26711953"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85053"
                           xFract="0.75337119"
                           y3="3.68128"
                           yFract="0.47403745"
                           z3="6.81932"
                           zFract="0.26245718"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82191"
                           xFract="0.7496858"
                           y3="7.60822"
                           yFract="0.97970847"
                           z3="6.99971"
                           zFract="0.26939991"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.83799"
                           xFract="0.49421695"
                           y3="2.40371"
                           yFract="0.3095251"
                           z3="9.74812"
                           zFract="0.37517877"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.67696"
                           xFract="0.47348116"
                           y3="6.02184"
                           yFract="0.77543073"
                           z3="9.67291"
                           zFract="0.37228414"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15504"
                           xFract="0.01996446"
                           y3="2.29895"
                           yFract="0.29603518"
                           z3="9.73821"
                           zFract="0.37479736"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15576"
                           xFract="0.02005717"
                           y3="5.87976"
                           yFract="0.75713513"
                           z3="9.56365"
                           zFract="0.36807902"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83432"
                           xFract="0.2362049"
                           y3="1.79449"
                           yFract="0.231076"
                           z3="5.5520"
                           zFract="0.21368146"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83328"
                           xFract="0.23607098"
                           y3="5.75738"
                           yFract="0.74137629"
                           z3="5.5046"
                           zFract="0.21185717"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.8417"
                           xFract="0.75223415"
                           y3="1.96888"
                           yFract="0.25353215"
                           z3="5.51839"
                           zFract="0.21238791"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8378"
                           xFract="0.75173195"
                           y3="5.59369"
                           yFract="0.72029797"
                           z3="5.71569"
                           zFract="0.21998145"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.7855"
                           xFract="0.48745783"
                           y3="3.81733"
                           yFract="0.49155657"
                           z3="5.35472"
                           zFract="0.20608869"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93776"
                           xFract="0.50706431"
                           y3="7.63582"
                           yFract="0.98326251"
                           z3="5.44831"
                           zFract="0.20969072"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.75137"
                           xFract="0.99814185"
                           y3="3.67784"
                           yFract="0.47359448"
                           z3="5.40714"
                           zFract="0.20810619"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.55795"
                           xFract="0.97323521"
                           y3="7.6608"
                           yFract="0.98647918"
                           z3="5.41799"
                           zFract="0.20852378"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87566"
                           xFract="0.24152824"
                           y3="2.23093"
                           yFract="0.28727626"
                           z3="8.2714"
                           zFract="0.31834381"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.05834"
                           xFract="0.26505189"
                           y3="5.64839"
                           yFract="0.72734168"
                           z3="8.25012"
                           zFract="0.31752481"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84481"
                           xFract="0.75263463"
                           y3="2.01882"
                           yFract="0.25996291"
                           z3="8.73889"
                           zFract="0.33633624"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.62066"
                           xFract="0.72377089"
                           y3="6.40935"
                           yFract="0.82533029"
                           z3="9.03955"
                           zFract="0.34790783"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08392"
                           xFract="0.52588529"
                           y3="4.1624"
                           yFract="0.53599114"
                           z3="8.29865"
                           zFract="0.31939259"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61726"
                           xFract="0.46579361"
                           y3="0.3180"
                           yFract="0.04094878"
                           z3="8.24701"
                           zFract="0.31740511"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64985"
                           xFract="0.98506915"
                           y3="4.03135"
                           yFract="0.51911587"
                           z3="8.09772"
                           zFract="0.31165934"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11902"
                           xFract="0.01532617"
                           y3="0.08783"
                           yFract="0.01130985"
                           z3="8.64813"
                           zFract="0.33284313"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0981"
                           xFract="0.27017178"
                           y3="2.00799"
                           yFract="0.25856834"
                           z3="10.96242"
                           zFract="0.4219139"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95039"
                           xFract="0.2511512"
                           y3="6.15961"
                           yFract="0.79317134"
                           z3="10.96728"
                           zFract="0.42210094"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.02776"
                           xFract="0.51865358"
                           y3="4.12104"
                           yFract="0.53066522"
                           z3="11.0911"
                           zFract="0.42686644"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08844"
                           xFract="0.0113884"
                           y3="4.15986"
                           yFract="0.53566407"
                           z3="10.90054"
                           zFract="0.4195323"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.01025"
                           xFract="0.25885936"
                           y3="4.25218"
                           yFract="0.54755209"
                           z3="11.30208"
                           zFract="0.43498649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.434">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92927"
                           xFract="0.24843158"
                           y3="3.88816"
                           yFract="0.50067733"
                           z3="6.74215"
                           zFract="0.25948712"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.94215"
                           xFract="0.25009014"
                           y3="0.09689"
                           yFract="0.0124765"
                           z3="6.9385"
                           zFract="0.2670441"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85201"
                           xFract="0.75356177"
                           y3="3.67847"
                           yFract="0.4736756"
                           z3="6.81916"
                           zFract="0.26245102"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82351"
                           xFract="0.74989183"
                           y3="7.6108"
                           yFract="0.98004069"
                           z3="7.0004"
                           zFract="0.26942646"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.83517"
                           xFract="0.49385382"
                           y3="2.40603"
                           yFract="0.30982384"
                           z3="9.74572"
                           zFract="0.3750864"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68028"
                           xFract="0.47390868"
                           y3="6.0182"
                           yFract="0.77496201"
                           z3="9.6723"
                           zFract="0.37226067"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15644"
                           xFract="0.02014474"
                           y3="2.30064"
                           yFract="0.2962528"
                           z3="9.73467"
                           zFract="0.37466112"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1561"
                           xFract="0.02010096"
                           y3="5.87965"
                           yFract="0.75712097"
                           z3="9.56402"
                           zFract="0.36809326"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83427"
                           xFract="0.23619846"
                           y3="1.7977"
                           yFract="0.23148935"
                           z3="5.54527"
                           zFract="0.21342244"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83642"
                           xFract="0.23647531"
                           y3="5.75654"
                           yFract="0.74126812"
                           z3="5.51054"
                           zFract="0.21208578"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.82695"
                           xFract="0.7503348"
                           y3="1.96176"
                           yFract="0.25261531"
                           z3="5.51915"
                           zFract="0.21241716"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83477"
                           xFract="0.75134178"
                           y3="5.60095"
                           yFract="0.72123284"
                           z3="5.72234"
                           zFract="0.22023739"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.78923"
                           xFract="0.48793814"
                           y3="3.82034"
                           yFract="0.49194417"
                           z3="5.36162"
                           zFract="0.20635425"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94172"
                           xFract="0.50757424"
                           y3="7.63531"
                           yFract="0.98319684"
                           z3="5.43686"
                           zFract="0.20925004"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74725"
                           xFract="0.99761132"
                           y3="3.68505"
                           yFract="0.47452291"
                           z3="5.40222"
                           zFract="0.20791684"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.55773"
                           xFract="0.97320688"
                           y3="7.66792"
                           yFract="0.98739602"
                           z3="5.42266"
                           zFract="0.20870352"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87719"
                           xFract="0.24172526"
                           y3="2.22995"
                           yFract="0.28715007"
                           z3="8.26822"
                           zFract="0.31822143"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.05206"
                           xFract="0.26424322"
                           y3="5.64593"
                           yFract="0.7270249"
                           z3="8.26127"
                           zFract="0.31795394"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84814"
                           xFract="0.75306343"
                           y3="2.01773"
                           yFract="0.25982256"
                           z3="8.73943"
                           zFract="0.33635702"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.61034"
                           xFract="0.72244199"
                           y3="6.40087"
                           yFract="0.82423833"
                           z3="9.0456"
                           zFract="0.34814068"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08328"
                           xFract="0.52580288"
                           y3="4.16144"
                           yFract="0.53586752"
                           z3="8.30473"
                           zFract="0.3196266"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61816"
                           xFract="0.4659095"
                           y3="0.31518"
                           yFract="0.04058564"
                           z3="8.24381"
                           zFract="0.31728195"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64862"
                           xFract="0.98491076"
                           y3="4.03201"
                           yFract="0.51920086"
                           z3="8.0977"
                           zFract="0.31165857"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1153"
                           xFract="0.01484715"
                           y3="0.08411"
                           yFract="0.01083082"
                           z3="8.64724"
                           zFract="0.33280888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09616"
                           xFract="0.26992197"
                           y3="2.0146"
                           yFract="0.25941951"
                           z3="10.96658"
                           zFract="0.422074"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95355"
                           xFract="0.25155811"
                           y3="6.16301"
                           yFract="0.79360916"
                           z3="10.9625"
                           zFract="0.42191698"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.03357"
                           xFract="0.51940174"
                           y3="4.11675"
                           yFract="0.5301128"
                           z3="11.08642"
                           zFract="0.42668632"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09333"
                           xFract="0.01201808"
                           y3="4.16263"
                           yFract="0.53602076"
                           z3="10.89405"
                           zFract="0.41928252"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00771"
                           xFract="0.25853228"
                           y3="4.25213"
                           yFract="0.54754565"
                           z3="11.30295"
                           zFract="0.43501997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.435">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92852"
                           xFract="0.24833501"
                           y3="3.88705"
                           yFract="0.50053439"
                           z3="6.74498"
                           zFract="0.25959604"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9408"
                           xFract="0.2499163"
                           y3="0.09545"
                           yFract="0.01229107"
                           z3="6.93657"
                           zFract="0.26696982"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85342"
                           xFract="0.75374334"
                           y3="3.67573"
                           yFract="0.47332277"
                           z3="6.81906"
                           zFract="0.26244718"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82503"
                           xFract="0.75008756"
                           y3="7.61342"
                           yFract="0.98037807"
                           z3="7.0011"
                           zFract="0.2694534"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.83237"
                           xFract="0.49349327"
                           y3="2.40828"
                           yFract="0.31011357"
                           z3="9.7433"
                           zFract="0.37499326"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.6836"
                           xFract="0.47433619"
                           y3="6.01459"
                           yFract="0.77449715"
                           z3="9.67171"
                           zFract="0.37223796"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.15783"
                           xFract="0.02032373"
                           y3="2.30222"
                           yFract="0.29645626"
                           z3="9.73116"
                           zFract="0.37452603"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15639"
                           xFract="0.0201383"
                           y3="5.87954"
                           yFract="0.7571068"
                           z3="9.56438"
                           zFract="0.36810712"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83466"
                           xFract="0.23624868"
                           y3="1.80102"
                           yFract="0.23191687"
                           z3="5.53849"
                           zFract="0.2131615"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83961"
                           xFract="0.23688609"
                           y3="5.75604"
                           yFract="0.74120374"
                           z3="5.51637"
                           zFract="0.21231016"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81197"
                           xFract="0.74840583"
                           y3="1.95441"
                           yFract="0.25166886"
                           z3="5.5200"
                           zFract="0.21244987"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83175"
                           xFract="0.7509529"
                           y3="5.60814"
                           yFract="0.7221587"
                           z3="5.72868"
                           zFract="0.2204814"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79285"
                           xFract="0.48840429"
                           y3="3.82315"
                           yFract="0.49230601"
                           z3="5.36889"
                           zFract="0.20663406"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94516"
                           xFract="0.5080172"
                           y3="7.63504"
                           yFract="0.98316207"
                           z3="5.42575"
                           zFract="0.20882244"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74351"
                           xFract="0.99712972"
                           y3="3.69282"
                           yFract="0.47552345"
                           z3="5.39765"
                           zFract="0.20774095"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.55821"
                           xFract="0.97326869"
                           y3="7.67499"
                           yFract="0.98830642"
                           z3="5.42751"
                           zFract="0.20889018"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87906"
                           xFract="0.24196606"
                           y3="2.22913"
                           yFract="0.28704448"
                           z3="8.26481"
                           zFract="0.31809018"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04512"
                           xFract="0.26334956"
                           y3="5.6442"
                           yFract="0.72680213"
                           z3="8.27208"
                           zFract="0.31836999"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85109"
                           xFract="0.7534433"
                           y3="2.01669"
                           yFract="0.25968863"
                           z3="8.73982"
                           zFract="0.33637203"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.60138"
                           xFract="0.72128821"
                           y3="6.39236"
                           yFract="0.8231425"
                           z3="9.05182"
                           zFract="0.34838007"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08253"
                           xFract="0.5257063"
                           y3="4.15995"
                           yFract="0.53567565"
                           z3="8.31026"
                           zFract="0.31983943"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.61914"
                           xFract="0.46603569"
                           y3="0.3120"
                           yFract="0.04017616"
                           z3="8.24102"
                           zFract="0.31717457"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64755"
                           xFract="0.98477298"
                           y3="4.03311"
                           yFract="0.5193425"
                           z3="8.09785"
                           zFract="0.31166434"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11214"
                           xFract="0.01444024"
                           y3="0.08016"
                           yFract="0.01032218"
                           z3="8.64579"
                           zFract="0.33275307"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09435"
                           xFract="0.26968889"
                           y3="2.02137"
                           yFract="0.26029128"
                           z3="10.97084"
                           zFract="0.42223796"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9563"
                           xFract="0.25191223"
                           y3="6.16674"
                           yFract="0.79408947"
                           z3="10.95793"
                           zFract="0.42174109"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.03887"
                           xFract="0.52008422"
                           y3="4.11285"
                           yFract="0.5296106"
                           z3="11.08167"
                           zFract="0.42650351"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09809"
                           xFract="0.01263102"
                           y3="4.16575"
                           yFract="0.53642252"
                           z3="10.88821"
                           zFract="0.41905775"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00527"
                           xFract="0.25821808"
                           y3="4.2519"
                           yFract="0.54751603"
                           z3="11.30385"
                           zFract="0.43505461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.436">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92776"
                           xFract="0.24823714"
                           y3="3.88596"
                           yFract="0.50039404"
                           z3="6.74782"
                           zFract="0.25970534"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93946"
                           xFract="0.24974375"
                           y3="0.0940"
                           yFract="0.01210435"
                           z3="6.93467"
                           zFract="0.26689669"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85476"
                           xFract="0.75391589"
                           y3="3.67307"
                           yFract="0.47298025"
                           z3="6.81902"
                           zFract="0.26244564"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82649"
                           xFract="0.75027557"
                           y3="7.61609"
                           yFract="0.98072188"
                           z3="7.00181"
                           zFract="0.26948073"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.8296"
                           xFract="0.49313657"
                           y3="2.41047"
                           yFract="0.31039558"
                           z3="9.74085"
                           zFract="0.37489897"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.68692"
                           xFract="0.47476371"
                           y3="6.01098"
                           yFract="0.7740323"
                           z3="9.67115"
                           zFract="0.37221641"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1592"
                           xFract="0.02050014"
                           y3="2.30369"
                           yFract="0.29664555"
                           z3="9.72767"
                           zFract="0.37439171"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15663"
                           xFract="0.0201692"
                           y3="5.87942"
                           yFract="0.75709135"
                           z3="9.56473"
                           zFract="0.36812059"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83547"
                           xFract="0.23635298"
                           y3="1.80444"
                           yFract="0.23235726"
                           z3="5.53168"
                           zFract="0.2128994"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84282"
                           xFract="0.23729944"
                           y3="5.75589"
                           yFract="0.74118442"
                           z3="5.52208"
                           zFract="0.21252992"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79682"
                           xFract="0.74645497"
                           y3="1.94687"
                           yFract="0.25069793"
                           z3="5.52093"
                           zFract="0.21248566"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82875"
                           xFract="0.75056659"
                           y3="5.61523"
                           yFract="0.72307167"
                           z3="5.73473"
                           zFract="0.22071425"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79637"
                           xFract="0.48885755"
                           y3="3.82576"
                           yFract="0.4926421"
                           z3="5.37649"
                           zFract="0.20692656"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94809"
                           xFract="0.5083945"
                           y3="7.63502"
                           yFract="0.98315949"
                           z3="5.41498"
                           zFract="0.20840793"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.74013"
                           xFract="0.99669448"
                           y3="3.70108"
                           yFract="0.47658709"
                           z3="5.39344"
                           zFract="0.20757892"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.55939"
                           xFract="0.97342064"
                           y3="7.68202"
                           yFract="0.98921167"
                           z3="5.43253"
                           zFract="0.20908339"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88124"
                           xFract="0.24224677"
                           y3="2.22845"
                           yFract="0.28695691"
                           z3="8.26116"
                           zFract="0.3179497"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03754"
                           xFract="0.26237348"
                           y3="5.64316"
                           yFract="0.72666821"
                           z3="8.28248"
                           zFract="0.31877025"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85365"
                           xFract="0.75377295"
                           y3="2.0157"
                           yFract="0.25956115"
                           z3="8.74006"
                           zFract="0.33638127"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.5939"
                           xFract="0.72032501"
                           y3="6.38385"
                           yFract="0.82204667"
                           z3="9.05817"
                           zFract="0.34862446"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.08167"
                           xFract="0.52559556"
                           y3="4.15794"
                           yFract="0.53541683"
                           z3="8.31521"
                           zFract="0.32002994"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62017"
                           xFract="0.46616833"
                           y3="0.30847"
                           yFract="0.0397216"
                           z3="8.2386"
                           zFract="0.31708143"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64664"
                           xFract="0.9846558"
                           y3="4.03461"
                           yFract="0.51953566"
                           z3="8.09814"
                           zFract="0.31167551"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1095"
                           xFract="0.01410029"
                           y3="0.07603"
                           yFract="0.00979036"
                           z3="8.64376"
                           zFract="0.33267494"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09268"
                           xFract="0.26947385"
                           y3="2.02831"
                           yFract="0.26118494"
                           z3="10.97519"
                           zFract="0.42240538"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95864"
                           xFract="0.25221355"
                           y3="6.17074"
                           yFract="0.79460455"
                           z3="10.95362"
                           zFract="0.42157521"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.04366"
                           xFract="0.52070102"
                           y3="4.10932"
                           yFract="0.52915604"
                           z3="11.0769"
                           zFract="0.42631992"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10269"
                           xFract="0.01322336"
                           y3="4.1692"
                           yFract="0.53686677"
                           z3="10.88304"
                           zFract="0.41885877"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00294"
                           xFract="0.25791805"
                           y3="4.2515"
                           yFract="0.54746452"
                           z3="11.30481"
                           zFract="0.43509156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.437">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9270"
                           xFract="0.24813928"
                           y3="3.88488"
                           yFract="0.50025496"
                           z3="6.75065"
                           zFract="0.25981426"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93813"
                           xFract="0.24957248"
                           y3="0.09254"
                           yFract="0.01191635"
                           z3="6.93278"
                           zFract="0.26682395"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85603"
                           xFract="0.75407943"
                           y3="3.67049"
                           yFract="0.47264802"
                           z3="6.81902"
                           zFract="0.26244564"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82787"
                           xFract="0.75045327"
                           y3="7.61879"
                           yFract="0.98106956"
                           z3="7.00254"
                           zFract="0.26950883"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82685"
                           xFract="0.49278246"
                           y3="2.41258"
                           yFract="0.31066728"
                           z3="9.73839"
                           zFract="0.37480429"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69023"
                           xFract="0.47518994"
                           y3="6.00739"
                           yFract="0.77357001"
                           z3="9.67062"
                           zFract="0.37219601"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16055"
                           xFract="0.02067398"
                           y3="2.30504"
                           yFract="0.29681939"
                           z3="9.72419"
                           zFract="0.37425777"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15682"
                           xFract="0.02019367"
                           y3="5.87931"
                           yFract="0.75707718"
                           z3="9.56507"
                           zFract="0.36813367"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8367"
                           xFract="0.23651137"
                           y3="1.80793"
                           yFract="0.23280667"
                           z3="5.52485"
                           zFract="0.21263653"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84604"
                           xFract="0.23771408"
                           y3="5.75609"
                           yFract="0.74121018"
                           z3="5.52766"
                           zFract="0.21274468"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78154"
                           xFract="0.74448737"
                           y3="1.93919"
                           yFract="0.24970898"
                           z3="5.52196"
                           zFract="0.21252531"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82579"
                           xFract="0.75018543"
                           y3="5.62219"
                           yFract="0.72396791"
                           z3="5.74048"
                           zFract="0.22093555"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.79978"
                           xFract="0.48929666"
                           y3="3.82815"
                           yFract="0.49294986"
                           z3="5.38439"
                           zFract="0.20723061"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95051"
                           xFract="0.50870612"
                           y3="7.63524"
                           yFract="0.98318782"
                           z3="5.40459"
                           zFract="0.20800805"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73709"
                           xFract="0.99630302"
                           y3="3.70981"
                           yFract="0.47771125"
                           z3="5.38956"
                           zFract="0.20742959"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.5613"
                           xFract="0.97366659"
                           y3="7.68898"
                           yFract="0.99010791"
                           z3="5.43771"
                           zFract="0.20928275"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88374"
                           xFract="0.2425687"
                           y3="2.2279"
                           yFract="0.28688609"
                           z3="8.25727"
                           zFract="0.31779999"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02935"
                           xFract="0.26131886"
                           y3="5.64278"
                           yFract="0.72661928"
                           z3="8.29242"
                           zFract="0.31915282"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8558"
                           xFract="0.75404981"
                           y3="2.01477"
                           yFract="0.2594414"
                           z3="8.74012"
                           zFract="0.33638358"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58797"
                           xFract="0.71956141"
                           y3="6.3754"
                           yFract="0.82095856"
                           z3="9.06458"
                           zFract="0.34887117"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0807"
                           xFract="0.52547065"
                           y3="4.1554"
                           yFract="0.53508975"
                           z3="8.31957"
                           zFract="0.32019775"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62125"
                           xFract="0.4663074"
                           y3="0.30464"
                           yFract="0.03922841"
                           z3="8.23652"
                           zFract="0.31700138"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64588"
                           xFract="0.98455793"
                           y3="4.03649"
                           yFract="0.51977774"
                           z3="8.09854"
                           zFract="0.3116909"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10737"
                           xFract="0.01382601"
                           y3="0.07174"
                           yFract="0.00923794"
                           z3="8.64116"
                           zFract="0.33257488"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09114"
                           xFract="0.26927554"
                           y3="2.03544"
                           yFract="0.26210307"
                           z3="10.97962"
                           zFract="0.42257588"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96059"
                           xFract="0.25246465"
                           y3="6.17498"
                           yFract="0.79515053"
                           z3="10.94961"
                           zFract="0.42142087"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.04793"
                           xFract="0.52125087"
                           y3="4.10616"
                           yFract="0.52874913"
                           z3="11.07212"
                           zFract="0.42613595"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10712"
                           xFract="0.01379381"
                           y3="4.17296"
                           yFract="0.53735095"
                           z3="10.87853"
                           zFract="0.4186852"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00073"
                           xFract="0.25763347"
                           y3="4.25094"
                           yFract="0.54739241"
                           z3="11.30581"
                           zFract="0.43513005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.438">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92623"
                           xFract="0.24804012"
                           y3="3.88382"
                           yFract="0.50011847"
                           z3="6.7535"
                           zFract="0.25992395"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93681"
                           xFract="0.24940251"
                           y3="0.09107"
                           yFract="0.01172706"
                           z3="6.9309"
                           zFract="0.2667516"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85724"
                           xFract="0.75423524"
                           y3="3.66798"
                           yFract="0.47232481"
                           z3="6.81908"
                           zFract="0.26244795"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82919"
                           xFract="0.75062325"
                           y3="7.62154"
                           yFract="0.98142368"
                           z3="7.00329"
                           zFract="0.26953769"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82412"
                           xFract="0.49243092"
                           y3="2.41463"
                           yFract="0.31093126"
                           z3="9.7359"
                           zFract="0.37470846"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69353"
                           xFract="0.47561488"
                           y3="6.00381"
                           yFract="0.77310902"
                           z3="9.67013"
                           zFract="0.37217715"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16189"
                           xFract="0.02084653"
                           y3="2.30628"
                           yFract="0.29697906"
                           z3="9.72073"
                           zFract="0.37412461"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15696"
                           xFract="0.0202117"
                           y3="5.87919"
                           yFract="0.75706173"
                           z3="9.56541"
                           zFract="0.36814676"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.83832"
                           xFract="0.23671998"
                           y3="1.81148"
                           yFract="0.2332638"
                           z3="5.51806"
                           zFract="0.2123752"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84925"
                           xFract="0.23812743"
                           y3="5.75666"
                           yFract="0.74128358"
                           z3="5.53311"
                           zFract="0.21295444"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76618"
                           xFract="0.74250946"
                           y3="1.9314"
                           yFract="0.24870586"
                           z3="5.52308"
                           zFract="0.21256841"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82288"
                           xFract="0.74981071"
                           y3="5.62899"
                           yFract="0.72484354"
                           z3="5.74593"
                           zFract="0.2211453"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80308"
                           xFract="0.4897216"
                           y3="3.83034"
                           yFract="0.49323186"
                           z3="5.39259"
                           zFract="0.2075462"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9524"
                           xFract="0.5089495"
                           y3="7.63569"
                           yFract="0.98324577"
                           z3="5.3946"
                           zFract="0.20762356"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73433"
                           xFract="0.99594762"
                           y3="3.71894"
                           yFract="0.47888691"
                           z3="5.38602"
                           zFract="0.20729334"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.56394"
                           xFract="0.97400654"
                           y3="7.69588"
                           yFract="0.99099642"
                           z3="5.44303"
                           zFract="0.2094875"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88655"
                           xFract="0.24293054"
                           y3="2.22746"
                           yFract="0.28682943"
                           z3="8.25314"
                           zFract="0.31764104"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0206"
                           xFract="0.26019212"
                           y3="5.64303"
                           yFract="0.72665147"
                           z3="8.30185"
                           zFract="0.31951575"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85754"
                           xFract="0.75427387"
                           y3="2.0139"
                           yFract="0.25932937"
                           z3="8.7400"
                           zFract="0.33637896"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58366"
                           xFract="0.71900641"
                           y3="6.36701"
                           yFract="0.81987818"
                           z3="9.0710"
                           zFract="0.34911826"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.0796"
                           xFract="0.52532901"
                           y3="4.15233"
                           yFract="0.53469443"
                           z3="8.32328"
                           zFract="0.32034054"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62237"
                           xFract="0.46645162"
                           y3="0.3005"
                           yFract="0.03869531"
                           z3="8.23475"
                           zFract="0.31693326"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64527"
                           xFract="0.98447938"
                           y3="4.03875"
                           yFract="0.52006876"
                           z3="8.09903"
                           zFract="0.31170976"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10573"
                           xFract="0.01361482"
                           y3="0.06733"
                           yFract="0.00867007"
                           z3="8.63798"
                           zFract="0.33245249"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08972"
                           xFract="0.26909269"
                           y3="2.04279"
                           yFract="0.26304952"
                           z3="10.98413"
                           zFract="0.42274946"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96214"
                           xFract="0.25266425"
                           y3="6.17942"
                           yFract="0.79572227"
                           z3="10.94593"
                           zFract="0.42127924"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05166"
                           xFract="0.52173118"
                           y3="4.10338"
                           yFract="0.52839115"
                           z3="11.06737"
                           zFract="0.42595314"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11139"
                           xFract="0.01434366"
                           y3="4.1770"
                           yFract="0.53787118"
                           z3="10.87471"
                           zFract="0.41853818"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99863"
                           xFract="0.25736305"
                           y3="4.25022"
                           yFract="0.5472997"
                           z3="11.30685"
                           zFract="0.43517008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.439">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92546"
                           xFract="0.24794097"
                           y3="3.88278"
                           yFract="0.49998455"
                           z3="6.75635"
                           zFract="0.26003364"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93549"
                           xFract="0.24923253"
                           y3="0.08958"
                           yFract="0.01153519"
                           z3="6.92904"
                           zFract="0.26668001"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85838"
                           xFract="0.75438203"
                           y3="3.66555"
                           yFract="0.4720119"
                           z3="6.81919"
                           zFract="0.26245218"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83043"
                           xFract="0.75078292"
                           y3="7.62434"
                           yFract="0.98178423"
                           z3="7.00406"
                           zFract="0.26956733"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.82142"
                           xFract="0.49208324"
                           y3="2.41661"
                           yFract="0.31118623"
                           z3="9.73339"
                           zFract="0.37461186"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.69681"
                           xFract="0.47603724"
                           y3="6.00022"
                           yFract="0.77264673"
                           z3="9.66968"
                           zFract="0.37215983"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1632"
                           xFract="0.02101522"
                           y3="2.30742"
                           yFract="0.29712586"
                           z3="9.71728"
                           zFract="0.37399183"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15705"
                           xFract="0.02022329"
                           y3="5.87909"
                           yFract="0.75704886"
                           z3="9.56575"
                           zFract="0.36815985"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84033"
                           xFract="0.2369788"
                           y3="1.81509"
                           yFract="0.23372866"
                           z3="5.51131"
                           zFract="0.21211542"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85243"
                           xFract="0.23853692"
                           y3="5.75761"
                           yFract="0.74140591"
                           z3="5.53841"
                           zFract="0.21315842"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.75081"
                           xFract="0.74053027"
                           y3="1.92353"
                           yFract="0.24769245"
                           z3="5.52428"
                           zFract="0.2126146"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82004"
                           xFract="0.749445"
                           y3="5.6356"
                           yFract="0.72569471"
                           z3="5.7511"
                           zFract="0.22134428"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80627"
                           xFract="0.49013238"
                           y3="3.83232"
                           yFract="0.49348683"
                           z3="5.40106"
                           zFract="0.20787219"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95375"
                           xFract="0.50912334"
                           y3="7.63637"
                           yFract="0.98333333"
                           z3="5.38502"
                           zFract="0.20725486"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.73182"
                           xFract="0.9956244"
                           y3="3.72844"
                           yFract="0.48011023"
                           z3="5.38281"
                           zFract="0.2071698"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.56731"
                           xFract="0.9744405"
                           y3="7.7027"
                           yFract="0.99187463"
                           z3="5.44848"
                           zFract="0.20969726"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.88966"
                           xFract="0.24333102"
                           y3="2.22711"
                           yFract="0.28678436"
                           z3="8.24879"
                           zFract="0.31747362"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01134"
                           xFract="0.25899972"
                           y3="5.64385"
                           yFract="0.72675706"
                           z3="8.31075"
                           zFract="0.31985829"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85887"
                           xFract="0.75444513"
                           y3="2.01308"
                           yFract="0.25922378"
                           z3="8.73969"
                           zFract="0.33636703"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58103"
                           xFract="0.71866775"
                           y3="6.3587"
                           yFract="0.81880811"
                           z3="9.07743"
                           zFract="0.34936573"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07838"
                           xFract="0.52517191"
                           y3="4.14875"
                           yFract="0.53423343"
                           z3="8.32634"
                           zFract="0.32045831"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.6235"
                           xFract="0.46659713"
                           y3="0.29605"
                           yFract="0.03812228"
                           z3="8.23325"
                           zFract="0.31687552"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64479"
                           xFract="0.98441757"
                           y3="4.04133"
                           yFract="0.52040099"
                           z3="8.09957"
                           zFract="0.31173054"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10458"
                           xFract="0.01346674"
                           y3="0.06282"
                           yFract="0.00808931"
                           z3="8.6342"
                           zFract="0.33230701"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08842"
                           xFract="0.26892529"
                           y3="2.05037"
                           yFract="0.2640256"
                           z3="10.98872"
                           zFract="0.42292611"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9633"
                           xFract="0.25281362"
                           y3="6.18406"
                           yFract="0.79631976"
                           z3="10.94259"
                           zFract="0.42115069"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05487"
                           xFract="0.52214453"
                           y3="4.10097"
                           yFract="0.52808082"
                           z3="11.06269"
                           zFract="0.42577302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11548"
                           xFract="0.01487033"
                           y3="4.18129"
                           yFract="0.5384236"
                           z3="10.87158"
                           zFract="0.41841771"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99666"
                           xFract="0.25710938"
                           y3="4.24936"
                           yFract="0.54718896"
                           z3="11.30794"
                           zFract="0.43521203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.440">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92469"
                           xFract="0.24784182"
                           y3="3.88177"
                           yFract="0.49985449"
                           z3="6.75921"
                           zFract="0.26014371"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93418"
                           xFract="0.24906384"
                           y3="0.08808"
                           yFract="0.01134204"
                           z3="6.92719"
                           zFract="0.26660881"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85946"
                           xFract="0.75452111"
                           y3="3.66318"
                           yFract="0.47170671"
                           z3="6.81934"
                           zFract="0.26245795"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83161"
                           xFract="0.75093487"
                           y3="7.62718"
                           yFract="0.98214994"
                           z3="7.00486"
                           zFract="0.26959812"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81873"
                           xFract="0.49173685"
                           y3="2.41851"
                           yFract="0.31143089"
                           z3="9.73085"
                           zFract="0.3745141"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70006"
                           xFract="0.47645574"
                           y3="5.99664"
                           yFract="0.77218574"
                           z3="9.66926"
                           zFract="0.37214367"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1645"
                           xFract="0.02118262"
                           y3="2.30844"
                           yFract="0.2972572"
                           z3="9.71384"
                           zFract="0.37385943"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15709"
                           xFract="0.02022844"
                           y3="5.8790"
                           yFract="0.75703727"
                           z3="9.5661"
                           zFract="0.36817332"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8427"
                           xFract="0.23728399"
                           y3="1.81874"
                           yFract="0.23419867"
                           z3="5.50465"
                           zFract="0.21185909"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85558"
                           xFract="0.23894254"
                           y3="5.75894"
                           yFract="0.74157717"
                           z3="5.54357"
                           zFract="0.21335702"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73549"
                           xFract="0.73855752"
                           y3="1.91563"
                           yFract="0.24667517"
                           z3="5.5256"
                           zFract="0.2126654"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81728"
                           xFract="0.7490896"
                           y3="5.64202"
                           yFract="0.72652141"
                           z3="5.75597"
                           zFract="0.22153172"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.80936"
                           xFract="0.49053027"
                           y3="3.8341"
                           yFract="0.49371604"
                           z3="5.4098"
                           zFract="0.20820857"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95456"
                           xFract="0.50922764"
                           y3="7.63729"
                           yFract="0.9834518"
                           z3="5.37587"
                           zFract="0.2069027"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72952"
                           xFract="0.99532823"
                           y3="3.73826"
                           yFract="0.48137475"
                           z3="5.37992"
                           zFract="0.20705857"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.57144"
                           xFract="0.97497231"
                           y3="7.70944"
                           yFract="0.99274254"
                           z3="5.45404"
                           zFract="0.20991125"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89305"
                           xFract="0.24376754"
                           y3="2.22684"
                           yFract="0.28674959"
                           z3="8.24423"
                           zFract="0.31729811"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00162"
                           xFract="0.25774807"
                           y3="5.64523"
                           yFract="0.72693477"
                           z3="8.31909"
                           zFract="0.32017927"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85979"
                           xFract="0.7545636"
                           y3="2.01233"
                           yFract="0.2591272"
                           z3="8.73918"
                           zFract="0.3363474"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58014"
                           xFract="0.71855314"
                           y3="6.35049"
                           yFract="0.81775091"
                           z3="9.08384"
                           zFract="0.34961243"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07704"
                           xFract="0.52499936"
                           y3="4.14467"
                           yFract="0.53370805"
                           z3="8.3287"
                           zFract="0.32054914"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62463"
                           xFract="0.46674264"
                           y3="0.2913"
                           yFract="0.03751062"
                           z3="8.23201"
                           zFract="0.3168278"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64444"
                           xFract="0.98437251"
                           y3="4.04422"
                           yFract="0.52077313"
                           z3="8.10015"
                           zFract="0.31175287"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10389"
                           xFract="0.01337789"
                           y3="0.05828"
                           yFract="0.0075047"
                           z3="8.62983"
                           zFract="0.33213882"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08722"
                           xFract="0.26877076"
                           y3="2.05822"
                           yFract="0.26503644"
                           z3="10.99337"
                           zFract="0.42310508"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96409"
                           xFract="0.25291535"
                           y3="6.18888"
                           yFract="0.79694043"
                           z3="10.93961"
                           zFract="0.421036"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05755"
                           xFract="0.52248963"
                           y3="4.09893"
                           yFract="0.52781813"
                           z3="11.05809"
                           zFract="0.42559598"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11938"
                           xFract="0.01537253"
                           y3="4.1858"
                           yFract="0.53900435"
                           z3="10.86917"
                           zFract="0.41832496"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99481"
                           xFract="0.25687115"
                           y3="4.24835"
                           yFract="0.5470589"
                           z3="11.30907"
                           zFract="0.43525552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.441">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92392"
                           xFract="0.24774267"
                           y3="3.88078"
                           yFract="0.49972701"
                           z3="6.76208"
                           zFract="0.26025417"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93288"
                           xFract="0.24889644"
                           y3="0.08655"
                           yFract="0.01114502"
                           z3="6.92534"
                           zFract="0.26653761"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86046"
                           xFract="0.75464988"
                           y3="3.66087"
                           yFract="0.47140926"
                           z3="6.81954"
                           zFract="0.26246565"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83272"
                           xFract="0.7510778"
                           y3="7.63008"
                           yFract="0.98252337"
                           z3="7.00569"
                           zFract="0.26963006"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81605"
                           xFract="0.49139174"
                           y3="2.42035"
                           yFract="0.31166783"
                           z3="9.72828"
                           zFract="0.37441519"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70329"
                           xFract="0.47687167"
                           y3="5.99304"
                           yFract="0.77172217"
                           z3="9.66889"
                           zFract="0.37212943"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16579"
                           xFract="0.02134873"
                           y3="2.30937"
                           yFract="0.29737696"
                           z3="9.7104"
                           zFract="0.37372703"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15707"
                           xFract="0.02022586"
                           y3="5.87892"
                           yFract="0.75702696"
                           z3="9.56644"
                           zFract="0.3681864"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8454"
                           xFract="0.23763167"
                           y3="1.82244"
                           yFract="0.23467511"
                           z3="5.49808"
                           zFract="0.21160623"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85869"
                           xFract="0.23934302"
                           y3="5.76066"
                           yFract="0.74179866"
                           z3="5.54859"
                           zFract="0.21355022"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.7203"
                           xFract="0.73660151"
                           y3="1.90774"
                           yFract="0.24565917"
                           z3="5.52702"
                           zFract="0.21272005"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81459"
                           xFract="0.74874321"
                           y3="5.64822"
                           yFract="0.72731979"
                           z3="5.76055"
                           zFract="0.22170799"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81234"
                           xFract="0.49091401"
                           y3="3.83568"
                           yFract="0.49391949"
                           z3="5.41876"
                           zFract="0.20855342"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95481"
                           xFract="0.50925983"
                           y3="7.63843"
                           yFract="0.9835986"
                           z3="5.36714"
                           zFract="0.2065667"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72741"
                           xFract="0.99505653"
                           y3="3.74836"
                           yFract="0.48267532"
                           z3="5.37733"
                           zFract="0.20695889"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.57632"
                           xFract="0.97560071"
                           y3="7.7161"
                           yFract="0.99360014"
                           z3="5.45972"
                           zFract="0.21012986"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.8967"
                           xFract="0.24423755"
                           y3="2.22663"
                           yFract="0.28672255"
                           z3="8.23949"
                           zFract="0.31711569"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99149"
                           xFract="0.25644364"
                           y3="5.64711"
                           yFract="0.72717685"
                           z3="8.32682"
                           zFract="0.32047678"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86029"
                           xFract="0.75462798"
                           y3="2.01164"
                           yFract="0.25903835"
                           z3="8.73845"
                           zFract="0.33631931"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58101"
                           xFract="0.71866517"
                           y3="6.3424"
                           yFract="0.81670916"
                           z3="9.09022"
                           zFract="0.34985798"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07557"
                           xFract="0.52481006"
                           y3="4.14011"
                           yFract="0.53312086"
                           z3="8.33035"
                           zFract="0.32061264"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62577"
                           xFract="0.46688944"
                           y3="0.28622"
                           yFract="0.03685647"
                           z3="8.23099"
                           zFract="0.31678854"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64419"
                           xFract="0.98434031"
                           y3="4.04739"
                           yFract="0.52118133"
                           z3="8.10074"
                           zFract="0.31177557"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10369"
                           xFract="0.01335213"
                           y3="0.05373"
                           yFract="0.0069188"
                           z3="8.62483"
                           zFract="0.33194638"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08613"
                           xFract="0.26863041"
                           y3="2.06635"
                           yFract="0.26608334"
                           z3="10.99808"
                           zFract="0.42328635"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96453"
                           xFract="0.25297201"
                           y3="6.19386"
                           yFract="0.7975817"
                           z3="10.9370"
                           zFract="0.42093555"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05973"
                           xFract="0.52277035"
                           y3="4.09726"
                           yFract="0.52760308"
                           z3="11.05359"
                           zFract="0.42542278"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12306"
                           xFract="0.0158464"
                           y3="4.19048"
                           yFract="0.53960699"
                           z3="10.86752"
                           zFract="0.41826145"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99308"
                           xFract="0.25664838"
                           y3="4.24721"
                           yFract="0.5469121"
                           z3="11.31025"
                           zFract="0.43530093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.442">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92314"
                           xFract="0.24764223"
                           y3="3.87982"
                           yFract="0.49960339"
                           z3="6.76497"
                           zFract="0.2603654"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93158"
                           xFract="0.24872904"
                           y3="0.08501"
                           yFract="0.01094672"
                           z3="6.9235"
                           zFract="0.26646679"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8614"
                           xFract="0.75477092"
                           y3="3.65862"
                           yFract="0.47111952"
                           z3="6.81978"
                           zFract="0.26247489"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83377"
                           xFract="0.75121301"
                           y3="7.63303"
                           yFract="0.98290324"
                           z3="7.00655"
                           zFract="0.26966316"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81339"
                           xFract="0.49104922"
                           y3="2.42212"
                           yFract="0.31189575"
                           z3="9.72568"
                           zFract="0.37431512"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70648"
                           xFract="0.47728244"
                           y3="5.98944"
                           yFract="0.7712586"
                           z3="9.66856"
                           zFract="0.37211672"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16705"
                           xFract="0.02151098"
                           y3="2.31019"
                           yFract="0.29748255"
                           z3="9.70695"
                           zFract="0.37359425"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15699"
                           xFract="0.02021556"
                           y3="5.87886"
                           yFract="0.75701924"
                           z3="9.5668"
                           zFract="0.36820026"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.84842"
                           xFract="0.23802055"
                           y3="1.82622"
                           yFract="0.23516186"
                           z3="5.49164"
                           zFract="0.21135837"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86175"
                           xFract="0.23973705"
                           y3="5.76277"
                           yFract="0.74207036"
                           z3="5.55347"
                           zFract="0.21373804"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.70527"
                           xFract="0.7346661"
                           y3="1.89989"
                           yFract="0.24464833"
                           z3="5.52857"
                           zFract="0.21277971"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81198"
                           xFract="0.74840712"
                           y3="5.65421"
                           yFract="0.72809112"
                           z3="5.76484"
                           zFract="0.2218731"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81521"
                           xFract="0.49128358"
                           y3="3.83704"
                           yFract="0.49409462"
                           z3="5.42794"
                           zFract="0.20890673"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9545"
                           xFract="0.50921991"
                           y3="7.63979"
                           yFract="0.98377373"
                           z3="5.35886"
                           zFract="0.20624803"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72549"
                           xFract="0.99480929"
                           y3="3.75865"
                           yFract="0.48400036"
                           z3="5.37505"
                           zFract="0.20687114"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.58194"
                           xFract="0.9763244"
                           y3="7.7227"
                           yFract="0.99445002"
                           z3="5.4655"
                           zFract="0.21035231"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9006"
                           xFract="0.24473976"
                           y3="2.22645"
                           yFract="0.28669937"
                           z3="8.23455"
                           zFract="0.31692556"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98105"
                           xFract="0.25509928"
                           y3="5.64948"
                           yFract="0.72748204"
                           z3="8.33389"
                           zFract="0.32074889"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86037"
                           xFract="0.75463829"
                           y3="2.01103"
                           yFract="0.2589598"
                           z3="8.73749"
                           zFract="0.33628236"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58365"
                           xFract="0.71900513"
                           y3="6.33443"
                           yFract="0.81568287"
                           z3="9.09653"
                           zFract="0.35010084"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07396"
                           xFract="0.52460275"
                           y3="4.13508"
                           yFract="0.53247315"
                           z3="8.33126"
                           zFract="0.32064766"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62689"
                           xFract="0.46703366"
                           y3="0.28082"
                           yFract="0.03616112"
                           z3="8.23017"
                           zFract="0.31675698"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64406"
                           xFract="0.98432357"
                           y3="4.0508"
                           yFract="0.52162044"
                           z3="8.10131"
                           zFract="0.31179751"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10395"
                           xFract="0.01338561"
                           y3="0.04922"
                           yFract="0.00633805"
                           z3="8.61919"
                           zFract="0.33172931"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08513"
                           xFract="0.26850164"
                           y3="2.07479"
                           yFract="0.26717016"
                           z3="11.00286"
                           zFract="0.42347032"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96464"
                           xFract="0.25298617"
                           y3="6.19898"
                           yFract="0.79824101"
                           z3="10.93479"
                           zFract="0.42085049"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0614"
                           xFract="0.5229854"
                           y3="4.09598"
                           yFract="0.52743825"
                           z3="11.04923"
                           zFract="0.42525498"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12653"
                           xFract="0.01629323"
                           y3="4.19527"
                           yFract="0.5402238"
                           z3="10.86662"
                           zFract="0.41822681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99148"
                           xFract="0.25644235"
                           y3="4.24593"
                           yFract="0.54674728"
                           z3="11.31148"
                           zFract="0.43534827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.443">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92236"
                           xFract="0.24754179"
                           y3="3.87889"
                           yFract="0.49948363"
                           z3="6.76788"
                           zFract="0.2604774"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.93027"
                           xFract="0.24856035"
                           y3="0.08343"
                           yFract="0.01074326"
                           z3="6.92165"
                           zFract="0.26639559"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86226"
                           xFract="0.75488166"
                           y3="3.65644"
                           yFract="0.47083881"
                           z3="6.82006"
                           zFract="0.26248566"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83475"
                           xFract="0.75133921"
                           y3="7.63605"
                           yFract="0.98329213"
                           z3="7.00745"
                           zFract="0.2696978"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.81074"
                           xFract="0.49070798"
                           y3="2.42382"
                           yFract="0.31211466"
                           z3="9.72304"
                           zFract="0.37421351"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.70964"
                           xFract="0.47768936"
                           y3="5.98582"
                           yFract="0.77079245"
                           z3="9.66827"
                           zFract="0.37210556"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16831"
                           xFract="0.02167323"
                           y3="2.31091"
                           yFract="0.29757527"
                           z3="9.7035"
                           zFract="0.37346147"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15686"
                           xFract="0.02019882"
                           y3="5.87882"
                           yFract="0.75701409"
                           z3="9.56716"
                           zFract="0.36821411"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85172"
                           xFract="0.23844549"
                           y3="1.83007"
                           yFract="0.23565763"
                           z3="5.48533"
                           zFract="0.21111552"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86477"
                           xFract="0.24012594"
                           y3="5.76526"
                           yFract="0.742391"
                           z3="5.55821"
                           zFract="0.21392047"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69046"
                           xFract="0.73275902"
                           y3="1.89212"
                           yFract="0.24364779"
                           z3="5.53026"
                           zFract="0.21284475"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80947"
                           xFract="0.74808391"
                           y3="5.65996"
                           yFract="0.72883154"
                           z3="5.76884"
                           zFract="0.22202705"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.81798"
                           xFract="0.49164027"
                           y3="3.83822"
                           yFract="0.49424657"
                           z3="5.4373"
                           zFract="0.20926697"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95361"
                           xFract="0.50910531"
                           y3="7.64134"
                           yFract="0.98397332"
                           z3="5.35104"
                           zFract="0.20594706"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72374"
                           xFract="0.99458394"
                           y3="3.76909"
                           yFract="0.48534472"
                           z3="5.3731"
                           zFract="0.20679609"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.58832"
                           xFract="0.97714595"
                           y3="7.72925"
                           yFract="0.99529347"
                           z3="5.47136"
                           zFract="0.21057785"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90471"
                           xFract="0.245269"
                           y3="2.22627"
                           yFract="0.2866762"
                           z3="8.22945"
                           zFract="0.31672927"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97037"
                           xFract="0.25372402"
                           y3="5.6523"
                           yFract="0.72784517"
                           z3="8.34027"
                           zFract="0.32099443"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.86003"
                           xFract="0.7545945"
                           y3="2.01048"
                           yFract="0.25888897"
                           z3="8.73629"
                           zFract="0.33623617"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.58807"
                           xFract="0.71957429"
                           y3="6.3266"
                           yFract="0.8146746"
                           z3="9.10278"
                           zFract="0.35034138"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07221"
                           xFract="0.5243774"
                           y3="4.12962"
                           yFract="0.53177007"
                           z3="8.33143"
                           zFract="0.32065421"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62799"
                           xFract="0.46717531"
                           y3="0.27509"
                           yFract="0.03542327"
                           z3="8.22956"
                           zFract="0.31673351"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64401"
                           xFract="0.98431713"
                           y3="4.05443"
                           yFract="0.52208787"
                           z3="8.10184"
                           zFract="0.31181791"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10467"
                           xFract="0.01347833"
                           y3="0.0448"
                           yFract="0.00576888"
                           z3="8.61291"
                           zFract="0.33148761"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08423"
                           xFract="0.26838574"
                           y3="2.08358"
                           yFract="0.26830204"
                           z3="11.00772"
                           zFract="0.42365737"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96447"
                           xFract="0.25296428"
                           y3="6.20422"
                           yFract="0.79891576"
                           z3="10.93297"
                           zFract="0.42078045"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06256"
                           xFract="0.52313477"
                           y3="4.09506"
                           yFract="0.52731979"
                           z3="11.04501"
                           zFract="0.42509256"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12978"
                           xFract="0.01671174"
                           y3="4.20012"
                           yFract="0.54084834"
                           z3="10.8665"
                           zFract="0.41822219"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99001"
                           xFract="0.25625306"
                           y3="4.24452"
                           yFract="0.54656571"
                           z3="11.31275"
                           zFract="0.43539715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OOO3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.444">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92159"
                           xFract="0.24744263"
                           y3="3.8780"
                           yFract="0.49936903"
                           z3="6.77081"
                           zFract="0.26059016"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92897"
                           xFract="0.24839295"
                           y3="0.08183"
                           yFract="0.01053723"
                           z3="6.9198"
                           zFract="0.26632439"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86306"
                           xFract="0.75498468"
                           y3="3.65431"
                           yFract="0.47056453"
                           z3="6.82038"
                           zFract="0.26249798"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83566"
                           xFract="0.75145639"
                           y3="7.63912"
                           yFract="0.98368745"
                           z3="7.00839"
                           zFract="0.26973398"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80809"
                           xFract="0.49036674"
                           y3="2.42543"
                           yFract="0.31232198"
                           z3="9.72036"
                           zFract="0.37411037"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71277"
                           xFract="0.47809241"
                           y3="5.98217"
                           yFract="0.77032244"
                           z3="9.66802"
                           zFract="0.37209594"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.16955"
                           xFract="0.02183291"
                           y3="2.31153"
                           yFract="0.2976551"
                           z3="9.70004"
                           zFract="0.3733283"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15666"
                           xFract="0.02017307"
                           y3="5.87881"
                           yFract="0.7570128"
                           z3="9.56754"
                           zFract="0.36822874"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8553"
                           xFract="0.23890649"
                           y3="1.8340"
                           yFract="0.23616369"
                           z3="5.4792"
                           zFract="0.21087959"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86773"
                           xFract="0.2405071"
                           y3="5.76813"
                           yFract="0.74276057"
                           z3="5.5628"
                           zFract="0.21409713"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.67594"
                           xFract="0.73088928"
                           y3="1.88446"
                           yFract="0.24266141"
                           z3="5.53212"
                           zFract="0.21291634"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80707"
                           xFract="0.74777486"
                           y3="5.66548"
                           yFract="0.72954235"
                           z3="5.77256"
                           zFract="0.22217022"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82066"
                           xFract="0.49198537"
                           y3="3.83924"
                           yFract="0.49437791"
                           z3="5.44685"
                           zFract="0.20963452"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95213"
                           xFract="0.50891473"
                           y3="7.64305"
                           yFract="0.98419352"
                           z3="5.34371"
                           zFract="0.20566495"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72214"
                           xFract="0.99437791"
                           y3="3.77962"
                           yFract="0.48670066"
                           z3="5.37146"
                           zFract="0.20673297"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.59547"
                           xFract="0.97806665"
                           y3="7.73573"
                           yFract="0.99612789"
                           z3="5.47731"
                           zFract="0.21080685"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.90903"
                           xFract="0.24582529"
                           y3="2.22608"
                           yFract="0.28665173"
                           z3="8.22422"
                           zFract="0.31652798"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95954"
                           xFract="0.25232944"
                           y3="5.65554"
                           yFract="0.72826238"
                           z3="8.34593"
                           zFract="0.32121227"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85928"
                           xFract="0.75449793"
                           y3="2.00999"
                           yFract="0.25882588"
                           z3="8.73485"
                           zFract="0.33618075"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.59424"
                           xFract="0.7203688"
                           y3="6.3189"
                           yFract="0.81368307"
                           z3="9.10895"
                           zFract="0.35057885"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.07029"
                           xFract="0.52413016"
                           y3="4.12375"
                           yFract="0.53101419"
                           z3="8.33085"
                           zFract="0.32063188"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.62908"
                           xFract="0.46731567"
                           y3="0.26901"
                           yFract="0.03464035"
                           z3="8.22914"
                           zFract="0.31671734"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64405"
                           xFract="0.98432228"
                           y3="4.05822"
                           yFract="0.52257591"
                           z3="8.10234"
                           zFract="0.31183715"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10585"
                           xFract="0.01363028"
                           y3="0.04052"
                           yFract="0.00521775"
                           z3="8.60596"
                           zFract="0.33122012"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08343"
                           xFract="0.26828273"
                           y3="2.09271"
                           yFract="0.26947771"
                           z3="11.01265"
                           zFract="0.42384711"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96404"
                           xFract="0.25290891"
                           y3="6.20955"
                           yFract="0.7996021"
                           z3="10.93156"
                           zFract="0.42072618"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06322"
                           xFract="0.52321976"
                           y3="4.09453"
                           yFract="0.52725154"
                           z3="11.04094"
                           zFract="0.42493592"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13278"
                           xFract="0.01709805"
                           y3="4.20498"
                           yFract="0.54147416"
                           z3="10.86717"
                           zFract="0.41824798"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98866"
                           xFract="0.25607922"
                           y3="4.24298"
                           yFract="0.54636741"
                           z3="11.31407"
                           zFract="0.43544795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.445">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92081"
                           xFract="0.24734219"
                           y3="3.87715"
                           yFract="0.49925957"
                           z3="6.77375"
                           zFract="0.26070332"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92766"
                           xFract="0.24822427"
                           y3="0.08019"
                           yFract="0.01032604"
                           z3="6.91793"
                           zFract="0.26625242"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86379"
                           xFract="0.75507868"
                           y3="3.65223"
                           yFract="0.47029669"
                           z3="6.82074"
                           zFract="0.26251183"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83652"
                           xFract="0.75156713"
                           y3="7.64226"
                           yFract="0.98409179"
                           z3="7.00937"
                           zFract="0.26977169"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80545"
                           xFract="0.49002678"
                           y3="2.42697"
                           yFract="0.31252028"
                           z3="9.71764"
                           zFract="0.37400568"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71586"
                           xFract="0.4784903"
                           y3="5.9785"
                           yFract="0.76984985"
                           z3="9.66781"
                           zFract="0.37208786"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17077"
                           xFract="0.02199001"
                           y3="2.31206"
                           yFract="0.29772335"
                           z3="9.69656"
                           zFract="0.37319437"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1564"
                           xFract="0.02013959"
                           y3="5.87883"
                           yFract="0.75701538"
                           z3="9.56793"
                           zFract="0.36824375"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.85913"
                           xFract="0.23939968"
                           y3="1.83801"
                           yFract="0.23668006"
                           z3="5.47326"
                           zFract="0.21065097"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87064"
                           xFract="0.24088182"
                           y3="5.77136"
                           yFract="0.74317649"
                           z3="5.56724"
                           zFract="0.21426801"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66177"
                           xFract="0.72906462"
                           y3="1.87695"
                           yFract="0.24169435"
                           z3="5.53415"
                           zFract="0.21299447"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80479"
                           xFract="0.74748126"
                           y3="5.67074"
                           yFract="0.73021968"
                           z3="5.77601"
                           zFract="0.222303"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82325"
                           xFract="0.49231889"
                           y3="3.8401"
                           yFract="0.49448866"
                           z3="5.45654"
                           zFract="0.21000747"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.95005"
                           xFract="0.50864689"
                           y3="7.6449"
                           yFract="0.98443174"
                           z3="5.33686"
                           zFract="0.20540131"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.72068"
                           xFract="0.99418991"
                           y3="3.79019"
                           yFract="0.48806176"
                           z3="5.37014"
                           zFract="0.20668216"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.60338"
                           xFract="0.97908522"
                           y3="7.74217"
                           yFract="0.99695717"
                           z3="5.48334"
                           zFract="0.21103893"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91355"
                           xFract="0.24640732"
                           y3="2.22585"
                           yFract="0.28662211"
                           z3="8.2189"
                           zFract="0.31632323"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94869"
                           xFract="0.25093229"
                           y3="5.6592"
                           yFract="0.72873368"
                           z3="8.35081"
                           zFract="0.32140009"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85811"
                           xFract="0.75434727"
                           y3="2.00957"
                           yFract="0.25877179"
                           z3="8.73315"
                           zFract="0.33611532"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.60218"
                           xFract="0.72139123"
                           y3="6.31134"
                           yFract="0.81270957"
                           z3="9.11505"
                           zFract="0.35081362"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06819"
                           xFract="0.52385974"
                           y3="4.11752"
                           yFract="0.53021195"
                           z3="8.32951"
                           zFract="0.32058031"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63017"
                           xFract="0.46745603"
                           y3="0.26257"
                           yFract="0.03381107"
                           z3="8.22892"
                           zFract="0.31670887"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64417"
                           xFract="0.98433774"
                           y3="4.06217"
                           yFract="0.52308455"
                           z3="8.10277"
                           zFract="0.3118537"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10748"
                           xFract="0.01384017"
                           y3="0.0364"
                           yFract="0.00468722"
                           z3="8.5983"
                           zFract="0.33092531"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08273"
                           xFract="0.26819259"
                           y3="2.10221"
                           yFract="0.27070102"
                           z3="11.01765"
                           zFract="0.42403955"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96342"
                           xFract="0.25282907"
                           y3="6.21496"
                           yFract="0.80029875"
                           z3="10.93057"
                           zFract="0.42068808"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06337"
                           xFract="0.52323907"
                           y3="4.09438"
                           yFract="0.52723222"
                           z3="11.03702"
                           zFract="0.42478505"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13556"
                           xFract="0.01745603"
                           y3="4.20981"
                           yFract="0.54209611"
                           z3="10.86865"
                           zFract="0.41830494"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98744"
                           xFract="0.25592212"
                           y3="4.24133"
                           yFract="0.54615494"
                           z3="11.31544"
                           zFract="0.43550068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.446">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.92003"
                           xFract="0.24724175"
                           y3="3.87634"
                           yFract="0.49915527"
                           z3="6.77671"
                           zFract="0.26081724"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92635"
                           xFract="0.24805558"
                           y3="0.07852"
                           yFract="0.010111"
                           z3="6.91605"
                           zFract="0.26618006"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86444"
                           xFract="0.75516238"
                           y3="3.65021"
                           yFract="0.47003657"
                           z3="6.82114"
                           zFract="0.26252723"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83731"
                           xFract="0.75166886"
                           y3="7.64547"
                           yFract="0.98450514"
                           z3="7.01039"
                           zFract="0.26981095"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80281"
                           xFract="0.48968683"
                           y3="2.42843"
                           yFract="0.31270829"
                           z3="9.71487"
                           zFract="0.37389907"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.71892"
                           xFract="0.47888434"
                           y3="5.97481"
                           yFract="0.76937469"
                           z3="9.66763"
                           zFract="0.37208093"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17199"
                           xFract="0.02214711"
                           y3="2.3125"
                           yFract="0.29778001"
                           z3="9.69306"
                           zFract="0.37305966"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15606"
                           xFract="0.0200958"
                           y3="5.87889"
                           yFract="0.7570231"
                           z3="9.56835"
                           zFract="0.36825991"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86318"
                           xFract="0.23992119"
                           y3="1.84212"
                           yFract="0.2372093"
                           z3="5.46753"
                           zFract="0.21043044"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8735"
                           xFract="0.2412501"
                           y3="5.77496"
                           yFract="0.74364006"
                           z3="5.57153"
                           zFract="0.21443312"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64801"
                           xFract="0.72729275"
                           y3="1.86963"
                           yFract="0.24075176"
                           z3="5.53637"
                           zFract="0.21307991"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80265"
                           xFract="0.7472057"
                           y3="5.67572"
                           yFract="0.73086095"
                           z3="5.77919"
                           zFract="0.22242539"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82577"
                           xFract="0.49264339"
                           y3="3.84083"
                           yFract="0.49458266"
                           z3="5.46638"
                           zFract="0.21038618"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94737"
                           xFract="0.50830178"
                           y3="7.64687"
                           yFract="0.98468542"
                           z3="5.3305"
                           zFract="0.20515653"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71934"
                           xFract="0.99401736"
                           y3="3.80078"
                           yFract="0.48942543"
                           z3="5.36915"
                           zFract="0.20664406"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.61205"
                           xFract="0.98020165"
                           y3="7.74855"
                           yFract="0.99777872"
                           z3="5.48942"
                           zFract="0.21127293"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.91824"
                           xFract="0.24701125"
                           y3="2.22556"
                           yFract="0.28658477"
                           z3="8.2135"
                           zFract="0.3161154"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9379"
                           xFract="0.24954287"
                           y3="5.66322"
                           yFract="0.72925133"
                           z3="8.35488"
                           zFract="0.32155673"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85653"
                           xFract="0.75414381"
                           y3="2.00922"
                           yFract="0.25872672"
                           z3="8.7312"
                           zFract="0.33604027"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.6118"
                           xFract="0.72262999"
                           y3="6.3039"
                           yFract="0.81175153"
                           z3="9.12107"
                           zFract="0.35104531"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06589"
                           xFract="0.52356357"
                           y3="4.11097"
                           yFract="0.52936851"
                           z3="8.32741"
                           zFract="0.32049949"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63126"
                           xFract="0.46759638"
                           y3="0.25576"
                           yFract="0.03293415"
                           z3="8.2289"
                           zFract="0.3167081"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64435"
                           xFract="0.98436092"
                           y3="4.06621"
                           yFract="0.52360478"
                           z3="8.10314"
                           zFract="0.31186794"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10957"
                           xFract="0.0141093"
                           y3="0.03249"
                           yFract="0.00418373"
                           z3="8.58993"
                           zFract="0.33060317"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08211"
                           xFract="0.26811275"
                           y3="2.11209"
                           yFract="0.27197327"
                           z3="11.02273"
                           zFract="0.42423507"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96264"
                           xFract="0.25272863"
                           y3="6.22044"
                           yFract="0.8010044"
                           z3="10.9300"
                           zFract="0.42066614"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06303"
                           xFract="0.52319529"
                           y3="4.09463"
                           yFract="0.52726442"
                           z3="11.03328"
                           zFract="0.42464111"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13809"
                           xFract="0.01778181"
                           y3="4.21457"
                           yFract="0.54270906"
                           z3="10.87096"
                           zFract="0.41839385"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98636"
                           xFract="0.25578305"
                           y3="4.23955"
                           yFract="0.54592573"
                           z3="11.31686"
                           zFract="0.43555533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.447">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91925"
                           xFract="0.24714131"
                           y3="3.87557"
                           yFract="0.49905612"
                           z3="6.77969"
                           zFract="0.26093193"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92502"
                           xFract="0.24788431"
                           y3="0.07681"
                           yFract="0.0098908"
                           z3="6.91416"
                           zFract="0.26610732"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86502"
                           xFract="0.75523707"
                           y3="3.64825"
                           yFract="0.46978418"
                           z3="6.82157"
                           zFract="0.26254378"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83804"
                           xFract="0.75176286"
                           y3="7.64875"
                           yFract="0.9849275"
                           z3="7.01147"
                           zFract="0.26985252"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.80018"
                           xFract="0.48934817"
                           y3="2.4298"
                           yFract="0.3128847"
                           z3="9.71205"
                           zFract="0.37379054"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72194"
                           xFract="0.47927322"
                           y3="5.97108"
                           yFract="0.76889438"
                           z3="9.66748"
                           zFract="0.37207516"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17318"
                           xFract="0.02230034"
                           y3="2.31284"
                           yFract="0.29782379"
                           z3="9.68955"
                           zFract="0.37292457"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15565"
                           xFract="0.02004301"
                           y3="5.87899"
                           yFract="0.75703598"
                           z3="9.56879"
                           zFract="0.36827685"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.86744"
                           xFract="0.24046975"
                           y3="1.84634"
                           yFract="0.23775271"
                           z3="5.46201"
                           zFract="0.21021799"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87629"
                           xFract="0.24160936"
                           y3="5.77891"
                           yFract="0.7441487"
                           z3="5.57566"
                           zFract="0.21459207"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.63469"
                           xFract="0.72557753"
                           y3="1.86253"
                           yFract="0.23983749"
                           z3="5.53879"
                           zFract="0.21317305"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80065"
                           xFract="0.74694816"
                           y3="5.68041"
                           yFract="0.73146488"
                           z3="5.78209"
                           zFract="0.22253701"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.82822"
                           xFract="0.49295887"
                           y3="3.84143"
                           yFract="0.49465992"
                           z3="5.47634"
                           zFract="0.21076951"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.9441"
                           xFract="0.50788071"
                           y3="7.64895"
                           yFract="0.98495326"
                           z3="5.32464"
                           zFract="0.20493099"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7181"
                           xFract="0.99385768"
                           y3="3.81132"
                           yFract="0.49078266"
                           z3="5.36847"
                           zFract="0.20661789"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.62147"
                           xFract="0.98141466"
                           y3="7.7549"
                           yFract="0.99859641"
                           z3="5.49555"
                           zFract="0.21150886"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92309"
                           xFract="0.24763579"
                           y3="2.2252"
                           yFract="0.28653841"
                           z3="8.20806"
                           zFract="0.31590603"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92727"
                           xFract="0.24817405"
                           y3="5.6676"
                           yFract="0.72981534"
                           z3="8.35811"
                           zFract="0.32168105"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85455"
                           xFract="0.75388885"
                           y3="2.00894"
                           yFract="0.25869067"
                           z3="8.72898"
                           zFract="0.33595483"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.62302"
                           xFract="0.72407479"
                           y3="6.29661"
                           yFract="0.81081279"
                           z3="9.12702"
                           zFract="0.35127431"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06339"
                           xFract="0.52324165"
                           y3="4.10414"
                           yFract="0.52848902"
                           z3="8.32456"
                           zFract="0.3203898"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63239"
                           xFract="0.46774189"
                           y3="0.24855"
                           yFract="0.03200572"
                           z3="8.2291"
                           zFract="0.3167158"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64459"
                           xFract="0.98439182"
                           y3="4.07033"
                           yFract="0.52413531"
                           z3="8.10343"
                           zFract="0.3118791"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11212"
                           xFract="0.01443766"
                           y3="0.02883"
                           yFract="0.00371243"
                           z3="8.58082"
                           zFract="0.33025255"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08159"
                           xFract="0.26804579"
                           y3="2.12237"
                           yFract="0.27329702"
                           z3="11.02785"
                           zFract="0.42443212"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96176"
                           xFract="0.25261531"
                           y3="6.22597"
                           yFract="0.8017165"
                           z3="10.92986"
                           zFract="0.42066075"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06219"
                           xFract="0.52308713"
                           y3="4.09527"
                           yFract="0.52734683"
                           z3="11.02972"
                           zFract="0.42450409"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14037"
                           xFract="0.01807541"
                           y3="4.21919"
                           yFract="0.54330397"
                           z3="10.8741"
                           zFract="0.4185147"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98541"
                           xFract="0.25566072"
                           y3="4.23767"
                           yFract="0.54568364"
                           z3="11.31833"
                           zFract="0.43561191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8s11;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.448">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91847"
                           xFract="0.24704087"
                           y3="3.87486"
                           yFract="0.49896469"
                           z3="6.78269"
                           zFract="0.26104739"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92369"
                           xFract="0.24771305"
                           y3="0.07506"
                           yFract="0.00966546"
                           z3="6.91224"
                           zFract="0.26603342"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86552"
                           xFract="0.75530145"
                           y3="3.64634"
                           yFract="0.46953823"
                           z3="6.82204"
                           zFract="0.26256187"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83871"
                           xFract="0.75184913"
                           y3="7.6521"
                           yFract="0.98535888"
                           z3="7.01259"
                           zFract="0.26989562"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.79755"
                           xFract="0.4890095"
                           y3="2.43108"
                           yFract="0.31304952"
                           z3="9.70919"
                           zFract="0.37368046"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72493"
                           xFract="0.47965825"
                           y3="5.96733"
                           yFract="0.7684115"
                           z3="9.66736"
                           zFract="0.37207054"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17436"
                           xFract="0.02245229"
                           y3="2.31308"
                           yFract="0.2978547"
                           z3="9.68601"
                           zFract="0.37278833"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15516"
                           xFract="0.01997991"
                           y3="5.87914"
                           yFract="0.75705529"
                           z3="9.56926"
                           zFract="0.36829494"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.8719"
                           xFract="0.24104407"
                           y3="1.85067"
                           yFract="0.23831028"
                           z3="5.45671"
                           zFract="0.21001401"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87902"
                           xFract="0.24196091"
                           y3="5.78319"
                           yFract="0.74469984"
                           z3="5.57963"
                           zFract="0.21474487"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.62189"
                           xFract="0.72392928"
                           y3="1.85568"
                           yFract="0.23895542"
                           z3="5.54146"
                           zFract="0.21327581"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79879"
                           xFract="0.74670865"
                           y3="5.68479"
                           yFract="0.7320289"
                           z3="5.78471"
                           zFract="0.22263784"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83059"
                           xFract="0.49326406"
                           y3="3.84194"
                           yFract="0.49472559"
                           z3="5.48637"
                           zFract="0.21115554"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.94022"
                           xFract="0.50738108"
                           y3="7.65114"
                           yFract="0.98523526"
                           z3="5.31929"
                           zFract="0.20472509"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71695"
                           xFract="0.9937096"
                           y3="3.82178"
                           yFract="0.49212959"
                           z3="5.3681"
                           zFract="0.20660365"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.63161"
                           xFract="0.98272039"
                           y3="7.76122"
                           yFract="0.99941023"
                           z3="5.50172"
                           zFract="0.21174632"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92808"
                           xFract="0.24827835"
                           y3="2.22473"
                           yFract="0.28647789"
                           z3="8.20264"
                           zFract="0.31569743"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91691"
                           xFract="0.24683999"
                           y3="5.6723"
                           yFract="0.73042056"
                           z3="8.36046"
                           zFract="0.32177149"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.85219"
                           xFract="0.75358495"
                           y3="2.00875"
                           yFract="0.2586662"
                           z3="8.72649"
                           zFract="0.335859"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.63575"
                           xFract="0.72571403"
                           y3="6.28945"
                           yFract="0.8098908"
                           z3="9.13293"
                           zFract="0.35150177"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.06066"
                           xFract="0.52289011"
                           y3="4.09708"
                           yFract="0.5275799"
                           z3="8.32094"
                           zFract="0.32025048"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63354"
                           xFract="0.46788998"
                           y3="0.24093"
                           yFract="0.03102449"
                           z3="8.22953"
                           zFract="0.31673235"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64487"
                           xFract="0.98442788"
                           y3="4.07446"
                           yFract="0.52466713"
                           z3="8.10362"
                           zFract="0.31188642"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11512"
                           xFract="0.01482397"
                           y3="0.02547"
                           yFract="0.00327977"
                           z3="8.57098"
                           zFract="0.32987384"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08115"
                           xFract="0.26798913"
                           y3="2.13307"
                           yFract="0.27467486"
                           z3="11.03304"
                           zFract="0.42463187"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96084"
                           xFract="0.25249685"
                           y3="6.23151"
                           yFract="0.80242988"
                           z3="10.93015"
                           zFract="0.42067191"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.06083"
                           xFract="0.522912"
                           y3="4.09631"
                           yFract="0.52748075"
                           z3="11.02636"
                           zFract="0.42437477"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14237"
                           xFract="0.01833295"
                           y3="4.22363"
                           yFract="0.54387571"
                           z3="10.87809"
                           zFract="0.41866826"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98459"
                           xFract="0.25555513"
                           y3="4.23567"
                           yFract="0.5454261"
                           z3="11.31985"
                           zFract="0.43567041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a36" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3OO4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s8s12;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.449">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9177"
                           xFract="0.24694172"
                           y3="3.87421"
                           yFract="0.49888099"
                           z3="6.78569"
                           zFract="0.26116286"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92235"
                           xFract="0.2475405"
                           y3="0.07327"
                           yFract="0.00943496"
                           z3="6.9103"
                           zFract="0.26595876"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86595"
                           xFract="0.75535682"
                           y3="3.64449"
                           yFract="0.46930001"
                           z3="6.82254"
                           zFract="0.26258111"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83932"
                           xFract="0.75192768"
                           y3="7.65552"
                           yFract="0.98579927"
                           z3="7.01377"
                           zFract="0.26994104"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.79492"
                           xFract="0.48867084"
                           y3="2.43226"
                           yFract="0.31320147"
                           z3="9.70627"
                           zFract="0.37356808"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.72789"
                           xFract="0.4800394"
                           y3="5.96355"
                           yFract="0.76792475"
                           z3="9.66726"
                           zFract="0.37206669"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17552"
                           xFract="0.02260166"
                           y3="2.31324"
                           yFract="0.2978753"
                           z3="9.68245"
                           zFract="0.37265131"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15458"
                           xFract="0.01990523"
                           y3="5.87933"
                           yFract="0.75707976"
                           z3="9.56977"
                           zFract="0.36831456"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.87652"
                           xFract="0.24163898"
                           y3="1.85513"
                           yFract="0.2388846"
                           z3="5.45166"
                           zFract="0.20981965"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8817"
                           xFract="0.24230601"
                           y3="5.78777"
                           yFract="0.7452896"
                           z3="5.58341"
                           zFract="0.21489035"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60967"
                           xFract="0.72235571"
                           y3="1.84912"
                           yFract="0.23811069"
                           z3="5.54433"
                           zFract="0.21338627"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79708"
                           xFract="0.74648845"
                           y3="5.68883"
                           yFract="0.73254913"
                           z3="5.78704"
                           zFract="0.22272752"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83288"
                           xFract="0.49355894"
                           y3="3.84236"
                           yFract="0.49477967"
                           z3="5.49645"
                           zFract="0.21154349"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93575"
                           xFract="0.50680548"
                           y3="7.65341"
                           yFract="0.98552757"
                           z3="5.31446"
                           zFract="0.20453919"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71588"
                           xFract="0.99357181"
                           y3="3.83209"
                           yFract="0.49345721"
                           z3="5.36803"
                           zFract="0.20660096"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.64244"
                           xFract="0.98411497"
                           y3="0.00171"
                           yFract="0.0002202"
                           z3="5.50791"
                           zFract="0.21198456"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9332"
                           xFract="0.24893765"
                           y3="2.22413"
                           yFract="0.28640063"
                           z3="8.19727"
                           zFract="0.31549075"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90692"
                           xFract="0.24555358"
                           y3="5.67728"
                           yFract="0.73106184"
                           z3="8.36193"
                           zFract="0.32182807"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84945"
                           xFract="0.75323212"
                           y3="2.00863"
                           yFract="0.25865075"
                           z3="8.72375"
                           zFract="0.33575354"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.64989"
                           xFract="0.72753483"
                           y3="6.28243"
                           yFract="0.80898684"
                           z3="9.13881"
                           zFract="0.35172808"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05767"
                           xFract="0.52250509"
                           y3="4.08983"
                           yFract="0.52664632"
                           z3="8.31658"
                           zFract="0.32008267"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63474"
                           xFract="0.4680445"
                           y3="0.23291"
                           yFract="0.02999176"
                           z3="8.2302"
                           zFract="0.31675814"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64519"
                           xFract="0.98446908"
                           y3="4.07856"
                           yFract="0.52519509"
                           z3="8.10372"
                           zFract="0.31189027"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11856"
                           xFract="0.01526694"
                           y3="0.02245"
                           yFract="0.00289088"
                           z3="8.56039"
                           zFract="0.32946626"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08081"
                           xFract="0.26794535"
                           y3="2.1442"
                           yFract="0.27610806"
                           z3="11.03825"
                           zFract="0.42483239"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95991"
                           xFract="0.25237709"
                           y3="6.23704"
                           yFract="0.80314198"
                           z3="10.93086"
                           zFract="0.42069924"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05896"
                           xFract="0.5226712"
                           y3="4.09775"
                           yFract="0.52766618"
                           z3="11.02319"
                           zFract="0.42425277"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14411"
                           xFract="0.01855701"
                           y3="4.22784"
                           yFract="0.54441783"
                           z3="10.88293"
                           zFract="0.41885454"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98391"
                           xFract="0.25546756"
                           y3="4.23358"
                           yFract="0.54515697"
                           z3="11.32142"
                           zFract="0.43573084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.450">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91693"
                           xFract="0.24684257"
                           y3="3.87362"
                           yFract="0.49880502"
                           z3="6.78871"
                           zFract="0.26127909"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9210"
                           xFract="0.24736666"
                           y3="0.07143"
                           yFract="0.00919802"
                           z3="6.90833"
                           zFract="0.26588294"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8663"
                           xFract="0.75540189"
                           y3="3.64269"
                           yFract="0.46906822"
                           z3="6.82307"
                           zFract="0.26260151"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83988"
                           xFract="0.75199979"
                           y3="7.65901"
                           yFract="0.98624868"
                           z3="7.0150"
                           zFract="0.26998838"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.79229"
                           xFract="0.48833217"
                           y3="2.43334"
                           yFract="0.31334054"
                           z3="9.70331"
                           zFract="0.37345416"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73081"
                           xFract="0.48041541"
                           y3="5.95974"
                           yFract="0.76743413"
                           z3="9.66717"
                           zFract="0.37206323"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17666"
                           xFract="0.02274846"
                           y3="2.31331"
                           yFract="0.29788431"
                           z3="9.67887"
                           zFract="0.37251353"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15392"
                           xFract="0.01982024"
                           y3="5.87958"
                           yFract="0.75711195"
                           z3="9.57031"
                           zFract="0.36833535"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88124"
                           xFract="0.24224677"
                           y3="1.85973"
                           yFract="0.23947694"
                           z3="5.44684"
                           zFract="0.20963414"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88433"
                           xFract="0.24264467"
                           y3="5.79264"
                           yFract="0.74591671"
                           z3="5.58701"
                           zFract="0.2150289"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.59809"
                           xFract="0.72086456"
                           y3="1.84289"
                           yFract="0.23730846"
                           z3="5.54745"
                           zFract="0.21350635"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79553"
                           xFract="0.74628886"
                           y3="5.69253"
                           yFract="0.73302557"
                           z3="5.78908"
                           zFract="0.22280603"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83508"
                           xFract="0.49384223"
                           y3="3.84272"
                           yFract="0.49482603"
                           z3="5.50656"
                           zFract="0.2119326"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.93067"
                           xFract="0.50615133"
                           y3="7.65574"
                           yFract="0.9858276"
                           z3="5.31014"
                           zFract="0.20437293"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71489"
                           xFract="0.99344433"
                           y3="3.84218"
                           yFract="0.4947565"
                           z3="5.36826"
                           zFract="0.20660981"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.65391"
                           xFract="0.98559195"
                           y3="0.00797"
                           yFract="0.00102629"
                           z3="5.51408"
                           zFract="0.21222203"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.93844"
                           xFract="0.2496124"
                           y3="2.22339"
                           yFract="0.28630534"
                           z3="8.19199"
                           zFract="0.31528754"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89744"
                           xFract="0.24433284"
                           y3="5.6825"
                           yFract="0.73173401"
                           z3="8.36249"
                           zFract="0.32184962"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84635"
                           xFract="0.75283293"
                           y3="2.00861"
                           yFract="0.25864818"
                           z3="8.72073"
                           zFract="0.33563731"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.66531"
                           xFract="0.72952046"
                           y3="6.27556"
                           yFract="0.80810219"
                           z3="9.14466"
                           zFract="0.35195323"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05444"
                           xFract="0.52208916"
                           y3="4.08245"
                           yFract="0.525696"
                           z3="8.31147"
                           zFract="0.319886"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63598"
                           xFract="0.46820418"
                           y3="0.22447"
                           yFract="0.02890494"
                           z3="8.23115"
                           zFract="0.3167947"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64554"
                           xFract="0.98451415"
                           y3="4.08259"
                           yFract="0.52571403"
                           z3="8.1037"
                           zFract="0.3118895"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12243"
                           xFract="0.01576528"
                           y3="0.01985"
                           yFract="0.00255608"
                           z3="8.54907"
                           zFract="0.32903058"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08054"
                           xFract="0.26791058"
                           y3="2.15575"
                           yFract="0.27759535"
                           z3="11.04351"
                           zFract="0.42503483"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95904"
                           xFract="0.25226506"
                           y3="6.24253"
                           yFract="0.80384893"
                           z3="10.93198"
                           zFract="0.42074234"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05659"
                           xFract="0.52236602"
                           y3="4.09961"
                           yFract="0.52790569"
                           z3="11.02022"
                           zFract="0.42413846"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14557"
                           xFract="0.01874501"
                           y3="4.23176"
                           yFract="0.54492261"
                           z3="10.88863"
                           zFract="0.41907392"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98336"
                           xFract="0.25539674"
                           y3="4.23139"
                           yFract="0.54487496"
                           z3="11.32304"
                           zFract="0.43579318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.451">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91617"
                           xFract="0.2467447"
                           y3="3.8731"
                           yFract="0.49873806"
                           z3="6.79172"
                           zFract="0.26139493"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91964"
                           xFract="0.24719153"
                           y3="0.06954"
                           yFract="0.00895465"
                           z3="6.90634"
                           zFract="0.26580635"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86656"
                           xFract="0.75543537"
                           y3="3.64096"
                           yFract="0.46884545"
                           z3="6.82364"
                           zFract="0.26262345"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84037"
                           xFract="0.75206289"
                           y3="7.66256"
                           yFract="0.98670581"
                           z3="7.01629"
                           zFract="0.27003803"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78967"
                           xFract="0.4879948"
                           y3="2.4343"
                           yFract="0.31346416"
                           z3="9.70029"
                           zFract="0.37333793"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73371"
                           xFract="0.48078884"
                           y3="5.95591"
                           yFract="0.76694095"
                           z3="9.6671"
                           zFract="0.37206053"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17778"
                           xFract="0.02289268"
                           y3="2.31329"
                           yFract="0.29788174"
                           z3="9.67526"
                           zFract="0.37237459"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15318"
                           xFract="0.01972495"
                           y3="5.87988"
                           yFract="0.75715058"
                           z3="9.5709"
                           zFract="0.36835806"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.88604"
                           xFract="0.24286487"
                           y3="1.86448"
                           yFract="0.24008859"
                           z3="5.44228"
                           zFract="0.20945864"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88688"
                           xFract="0.24297304"
                           y3="5.79775"
                           yFract="0.74657473"
                           z3="5.59041"
                           zFract="0.21515976"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.58722"
                           xFract="0.71946483"
                           y3="1.83701"
                           yFract="0.23655129"
                           z3="5.55079"
                           zFract="0.21363489"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79413"
                           xFract="0.74610858"
                           y3="5.6959"
                           yFract="0.73345953"
                           z3="5.79083"
                           zFract="0.22287338"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83721"
                           xFract="0.49411651"
                           y3="3.84301"
                           yFract="0.49486338"
                           z3="5.51663"
                           zFract="0.21232017"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.92499"
                           xFract="0.50541992"
                           y3="7.6581"
                           yFract="0.9861315"
                           z3="5.30637"
                           zFract="0.20422783"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7140"
                           xFract="0.99332973"
                           y3="3.85198"
                           yFract="0.49601844"
                           z3="5.36877"
                           zFract="0.20662944"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.66597"
                           xFract="0.98714492"
                           y3="0.0142"
                           yFract="0.00182853"
                           z3="5.5202"
                           zFract="0.21245757"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94379"
                           xFract="0.25030132"
                           y3="2.22248"
                           yFract="0.28618816"
                           z3="8.18683"
                           zFract="0.31508894"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88859"
                           xFract="0.24319323"
                           y3="5.68795"
                           yFract="0.73243581"
                           z3="8.36216"
                           zFract="0.32183692"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.84291"
                           xFract="0.75238997"
                           y3="2.00868"
                           yFract="0.25865719"
                           z3="8.71745"
                           zFract="0.33551107"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.68185"
                           xFract="0.73165031"
                           y3="6.26883"
                           yFract="0.80723557"
                           z3="9.1505"
                           zFract="0.352178"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.05097"
                           xFract="0.52164233"
                           y3="4.0750"
                           yFract="0.52473667"
                           z3="8.30565"
                           zFract="0.319662"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63728"
                           xFract="0.46837158"
                           y3="0.21561"
                           yFract="0.02776404"
                           z3="8.23237"
                           zFract="0.31684166"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64591"
                           xFract="0.9845618"
                           y3="4.08649"
                           yFract="0.52621623"
                           z3="8.10357"
                           zFract="0.31188449"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12672"
                           xFract="0.0163177"
                           y3="0.0177"
                           yFract="0.00227922"
                           z3="8.53704"
                           zFract="0.32856758"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08036"
                           xFract="0.2678874"
                           y3="2.16773"
                           yFract="0.27913802"
                           z3="11.04878"
                           zFract="0.42523766"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95827"
                           xFract="0.25216591"
                           y3="6.24794"
                           yFract="0.80454557"
                           z3="10.9335"
                           zFract="0.42080084"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05371"
                           xFract="0.52199516"
                           y3="4.10188"
                           yFract="0.528198"
                           z3="11.01746"
                           zFract="0.42403224"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14674"
                           xFract="0.01889567"
                           y3="4.23535"
                           yFract="0.54538489"
                           z3="10.89515"
                           zFract="0.41932486"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98296"
                           xFract="0.25534523"
                           y3="4.22911"
                           yFract="0.54458137"
                           z3="11.32471"
                           zFract="0.43585746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.452">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91542"
                           xFract="0.24664812"
                           y3="3.87266"
                           yFract="0.4986814"
                           z3="6.79473"
                           zFract="0.26151078"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91826"
                           xFract="0.24701383"
                           y3="0.06762"
                           yFract="0.00870741"
                           z3="6.90432"
                           zFract="0.2657286"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86675"
                           xFract="0.75545984"
                           y3="3.63929"
                           yFract="0.46863041"
                           z3="6.82423"
                           zFract="0.26264616"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84081"
                           xFract="0.75211955"
                           y3="7.66617"
                           yFract="0.98717067"
                           z3="7.01762"
                           zFract="0.27008921"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78707"
                           xFract="0.48766"
                           y3="2.43515"
                           yFract="0.31357362"
                           z3="9.69723"
                           zFract="0.37322016"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.73657"
                           xFract="0.48115712"
                           y3="5.95206"
                           yFract="0.76644518"
                           z3="9.66703"
                           zFract="0.37205784"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17888"
                           xFract="0.02303433"
                           y3="2.31318"
                           yFract="0.29786757"
                           z3="9.67164"
                           zFract="0.37223527"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15234"
                           xFract="0.01961678"
                           y3="5.88024"
                           yFract="0.75719694"
                           z3="9.57153"
                           zFract="0.3683823"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89086"
                           xFract="0.24348554"
                           y3="1.86939"
                           yFract="0.24072085"
                           z3="5.4380"
                           zFract="0.20929391"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88936"
                           xFract="0.24329238"
                           y3="5.80309"
                           yFract="0.74726236"
                           z3="5.59358"
                           zFract="0.21528177"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.57715"
                           xFract="0.71816812"
                           y3="1.83152"
                           yFract="0.23584434"
                           z3="5.55435"
                           zFract="0.21377191"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7929"
                           xFract="0.74595019"
                           y3="5.69891"
                           yFract="0.73384712"
                           z3="5.79228"
                           zFract="0.22292919"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.83925"
                           xFract="0.4943792"
                           y3="3.84326"
                           yFract="0.49489557"
                           z3="5.52665"
                           zFract="0.21270581"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91873"
                           xFract="0.50461382"
                           y3="7.66047"
                           yFract="0.98643668"
                           z3="5.30316"
                           zFract="0.20410429"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71317"
                           xFract="0.99322285"
                           y3="3.86142"
                           yFract="0.49723403"
                           z3="5.36957"
                           zFract="0.20666023"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.67858"
                           xFract="0.9887687"
                           y3="0.02037"
                           yFract="0.00262304"
                           z3="5.52627"
                           zFract="0.21269119"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.94924"
                           xFract="0.25100312"
                           y3="2.22136"
                           yFract="0.28604394"
                           z3="8.18186"
                           zFract="0.31489766"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88049"
                           xFract="0.2421502"
                           y3="5.69357"
                           yFract="0.73315949"
                           z3="8.36094"
                           zFract="0.32178997"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83914"
                           xFract="0.7519045"
                           y3="2.00885"
                           yFract="0.25867908"
                           z3="8.7139"
                           zFract="0.33537444"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.69933"
                           xFract="0.73390121"
                           y3="6.26224"
                           yFract="0.80638698"
                           z3="9.15631"
                           zFract="0.35240161"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04726"
                           xFract="0.52116459"
                           y3="4.06758"
                           yFract="0.52378119"
                           z3="8.29916"
                           zFract="0.31941222"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.63864"
                           xFract="0.4685467"
                           y3="0.20635"
                           yFract="0.02657163"
                           z3="8.23389"
                           zFract="0.31690016"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64628"
                           xFract="0.98460944"
                           y3="4.09022"
                           yFract="0.52669654"
                           z3="8.10331"
                           zFract="0.31187449"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.1314"
                           xFract="0.01692034"
                           y3="0.01607"
                           yFract="0.00206933"
                           z3="8.52431"
                           zFract="0.32807764"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08027"
                           xFract="0.26787581"
                           y3="2.18013"
                           yFract="0.28073476"
                           z3="11.05408"
                           zFract="0.42544164"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95767"
                           xFract="0.25208865"
                           y3="6.25326"
                           yFract="0.80523063"
                           z3="10.9354"
                           zFract="0.42087397"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.05034"
                           xFract="0.5215612"
                           y3="4.10458"
                           yFract="0.52854567"
                           z3="11.01493"
                           zFract="0.42393486"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14763"
                           xFract="0.01901028"
                           y3="4.23856"
                           yFract="0.54579824"
                           z3="10.90249"
                           zFract="0.41960735"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9827"
                           xFract="0.25531175"
                           y3="4.22676"
                           yFract="0.54427876"
                           z3="11.32643"
                           zFract="0.43592366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.453">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91468"
                           xFract="0.24655283"
                           y3="3.8723"
                           yFract="0.49863504"
                           z3="6.79773"
                           zFract="0.26162624"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91688"
                           xFract="0.24683613"
                           y3="0.06564"
                           yFract="0.00845245"
                           z3="6.90227"
                           zFract="0.2656497"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86685"
                           xFract="0.75547271"
                           y3="3.6377"
                           yFract="0.46842566"
                           z3="6.82484"
                           zFract="0.26266963"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8412"
                           xFract="0.75216977"
                           y3="7.66984"
                           yFract="0.98764326"
                           z3="7.01902"
                           zFract="0.2701431"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78447"
                           xFract="0.4873252"
                           y3="2.43587"
                           yFract="0.31366633"
                           z3="9.69412"
                           zFract="0.37310046"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7394"
                           xFract="0.48152154"
                           y3="5.9482"
                           yFract="0.76594813"
                           z3="9.66697"
                           zFract="0.37205553"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.17994"
                           xFract="0.02317083"
                           y3="2.31299"
                           yFract="0.29784311"
                           z3="9.66801"
                           zFract="0.37209556"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15143"
                           xFract="0.0194996"
                           y3="5.88066"
                           yFract="0.75725102"
                           z3="9.57222"
                           zFract="0.36840886"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.89568"
                           xFract="0.24410621"
                           y3="1.87446"
                           yFract="0.24137372"
                           z3="5.4340"
                           zFract="0.20913996"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89175"
                           xFract="0.24360014"
                           y3="5.80861"
                           yFract="0.74797316"
                           z3="5.59651"
                           zFract="0.21539453"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.56795"
                           xFract="0.71698344"
                           y3="1.82647"
                           yFract="0.23519406"
                           z3="5.55814"
                           zFract="0.21391778"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79183"
                           xFract="0.74581241"
                           y3="5.70158"
                           yFract="0.73419094"
                           z3="5.79342"
                           zFract="0.22297307"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84122"
                           xFract="0.49463288"
                           y3="3.84346"
                           yFract="0.49492132"
                           z3="5.53655"
                           zFract="0.21308684"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.91189"
                           xFract="0.50373303"
                           y3="7.66283"
                           yFract="0.98674058"
                           z3="5.30051"
                           zFract="0.20400229"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7124"
                           xFract="0.9931237"
                           y3="3.87042"
                           yFract="0.49839295"
                           z3="5.37064"
                           zFract="0.20670141"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.69169"
                           xFract="0.99045688"
                           y3="0.02651"
                           yFract="0.00341369"
                           z3="5.53223"
                           zFract="0.21292057"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.95474"
                           xFract="0.25171135"
                           y3="2.22003"
                           yFract="0.28587267"
                           z3="8.17713"
                           zFract="0.31471562"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.87328"
                           xFract="0.24122177"
                           y3="5.69932"
                           yFract="0.73389992"
                           z3="8.35885"
                           zFract="0.32170953"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83505"
                           xFract="0.75137784"
                           y3="2.00912"
                           yFract="0.25871385"
                           z3="8.71011"
                           zFract="0.33522858"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.71755"
                           xFract="0.73624739"
                           y3="6.25578"
                           yFract="0.80555513"
                           z3="9.1621"
                           zFract="0.35262445"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.04335"
                           xFract="0.5206611"
                           y3="4.06024"
                           yFract="0.52283602"
                           z3="8.29207"
                           zFract="0.31913935"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64009"
                           xFract="0.46873342"
                           y3="0.19671"
                           yFract="0.02533029"
                           z3="8.23572"
                           zFract="0.31697059"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64667"
                           xFract="0.98465966"
                           y3="4.09373"
                           yFract="0.52714852"
                           z3="8.10294"
                           zFract="0.31186024"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13644"
                           xFract="0.01756934"
                           y3="0.01498"
                           yFract="0.00192897"
                           z3="8.51093"
                           zFract="0.32756268"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08027"
                           xFract="0.26787581"
                           y3="2.19288"
                           yFract="0.28237657"
                           z3="11.05938"
                           zFract="0.42564562"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95728"
                           xFract="0.25203842"
                           y3="6.25843"
                           yFract="0.80589637"
                           z3="10.93764"
                           zFract="0.42096018"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0465"
                           xFract="0.52106673"
                           y3="4.10771"
                           yFract="0.52894872"
                           z3="11.01263"
                           zFract="0.42384634"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14821"
                           xFract="0.01908496"
                           y3="4.24136"
                           yFract="0.5461588"
                           z3="10.91062"
                           zFract="0.41992025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98257"
                           xFract="0.25529501"
                           y3="4.22435"
                           yFract="0.54396843"
                           z3="11.32819"
                           zFract="0.43599139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.454">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91395"
                           xFract="0.24645883"
                           y3="3.87202"
                           yFract="0.49859899"
                           z3="6.8007"
                           zFract="0.26174055"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9155"
                           xFract="0.24665843"
                           y3="0.06363"
                           yFract="0.00819362"
                           z3="6.9002"
                           zFract="0.26557004"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86686"
                           xFract="0.755474"
                           y3="3.63618"
                           yFract="0.46822993"
                           z3="6.82548"
                           zFract="0.26269426"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84153"
                           xFract="0.75221226"
                           y3="7.67355"
                           yFract="0.98812099"
                           z3="7.02046"
                           zFract="0.27019852"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.78189"
                           xFract="0.48699297"
                           y3="2.43647"
                           yFract="0.31374359"
                           z3="9.69097"
                           zFract="0.37297922"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74219"
                           xFract="0.48188081"
                           y3="5.94434"
                           yFract="0.76545108"
                           z3="9.66689"
                           zFract="0.37205245"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18098"
                           xFract="0.02330475"
                           y3="2.31271"
                           yFract="0.29780705"
                           z3="9.66438"
                           zFract="0.37195585"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15044"
                           xFract="0.01937212"
                           y3="5.88114"
                           yFract="0.75731283"
                           z3="9.57296"
                           zFract="0.36843734"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90046"
                           xFract="0.24472173"
                           y3="1.87972"
                           yFract="0.24205104"
                           z3="5.4303"
                           zFract="0.20899756"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89406"
                           xFract="0.2438976"
                           y3="5.8143"
                           yFract="0.74870586"
                           z3="5.59917"
                           zFract="0.21549691"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.55967"
                           xFract="0.71591723"
                           y3="1.82187"
                           yFract="0.23460172"
                           z3="5.56216"
                           zFract="0.21407249"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79093"
                           xFract="0.74569652"
                           y3="5.70392"
                           yFract="0.73449226"
                           z3="5.79425"
                           zFract="0.22300501"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84309"
                           xFract="0.49487368"
                           y3="3.8436"
                           yFract="0.49493935"
                           z3="5.54628"
                           zFract="0.21346132"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.90452"
                           xFract="0.502784"
                           y3="7.66515"
                           yFract="0.98703933"
                           z3="5.29845"
                           zFract="0.20392301"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7117"
                           xFract="0.99303356"
                           y3="3.87893"
                           yFract="0.49948878"
                           z3="5.37197"
                           zFract="0.2067526"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70524"
                           xFract="0.9922017"
                           y3="0.03258"
                           yFract="0.00419532"
                           z3="5.53806"
                           zFract="0.21314495"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96028"
                           xFract="0.25242473"
                           y3="2.21847"
                           yFract="0.28567179"
                           z3="8.17269"
                           zFract="0.31454473"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86704"
                           xFract="0.24041824"
                           y3="5.70515"
                           yFract="0.73465065"
                           z3="8.35589"
                           zFract="0.32159561"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.83067"
                           xFract="0.75081382"
                           y3="2.0095"
                           yFract="0.25876278"
                           z3="8.70607"
                           zFract="0.33507309"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.73629"
                           xFract="0.73866054"
                           y3="6.24946"
                           yFract="0.8047413"
                           z3="9.16788"
                           zFract="0.35284691"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03919"
                           xFract="0.52012542"
                           y3="4.05307"
                           yFract="0.52191275"
                           z3="8.28445"
                           zFract="0.31884607"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64166"
                           xFract="0.46893559"
                           y3="0.18671"
                           yFract="0.0240426"
                           z3="8.23791"
                           zFract="0.31705488"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64707"
                           xFract="0.98471117"
                           y3="4.09699"
                           yFract="0.52756831"
                           z3="8.10245"
                           zFract="0.31184139"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14181"
                           xFract="0.01826084"
                           y3="0.01449"
                           yFract="0.00186587"
                           z3="8.49694"
                           zFract="0.32702424"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08035"
                           xFract="0.26788612"
                           y3="2.20597"
                           yFract="0.28406217"
                           z3="11.06465"
                           zFract="0.42584845"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95717"
                           xFract="0.25202426"
                           y3="6.26342"
                           yFract="0.80653893"
                           z3="10.9402"
                           zFract="0.42105871"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.04218"
                           xFract="0.52051044"
                           y3="4.11127"
                           yFract="0.52940714"
                           z3="11.01054"
                           zFract="0.4237659"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1485"
                           xFract="0.01912231"
                           y3="4.24373"
                           yFract="0.54646398"
                           z3="10.91948"
                           zFract="0.42026125"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98258"
                           xFract="0.2552963"
                           y3="4.22188"
                           yFract="0.54365036"
                           z3="11.3300"
                           zFract="0.43606106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.455">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91324"
                           xFract="0.24636741"
                           y3="3.87184"
                           yFract="0.49857581"
                           z3="6.80364"
                           zFract="0.2618537"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91411"
                           xFract="0.24647944"
                           y3="0.06157"
                           yFract="0.00792835"
                           z3="6.8981"
                           zFract="0.26548921"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86679"
                           xFract="0.75546499"
                           y3="3.63473"
                           yFract="0.46804322"
                           z3="6.82613"
                           zFract="0.26271928"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84181"
                           xFract="0.75224832"
                           y3="7.67731"
                           yFract="0.98860517"
                           z3="7.02195"
                           zFract="0.27025586"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77934"
                           xFract="0.48666461"
                           y3="2.43694"
                           yFract="0.31380412"
                           z3="9.6878"
                           zFract="0.37285722"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74495"
                           xFract="0.48223622"
                           y3="5.94049"
                           yFract="0.76495532"
                           z3="9.66681"
                           zFract="0.37204937"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18198"
                           xFract="0.02343352"
                           y3="2.31235"
                           yFract="0.29776069"
                           z3="9.66074"
                           zFract="0.37181575"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14937"
                           xFract="0.01923434"
                           y3="5.88169"
                           yFract="0.75738366"
                           z3="9.57376"
                           zFract="0.36846813"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90514"
                           xFract="0.24532437"
                           y3="1.88515"
                           yFract="0.24275026"
                           z3="5.42691"
                           zFract="0.20886709"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8963"
                           xFract="0.24418605"
                           y3="5.82009"
                           yFract="0.74945144"
                           z3="5.60154"
                           zFract="0.21558812"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.55236"
                           xFract="0.71497592"
                           y3="1.81774"
                           yFract="0.2340699"
                           z3="5.56641"
                           zFract="0.21423607"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7902"
                           xFract="0.74560251"
                           y3="5.70594"
                           yFract="0.73475238"
                           z3="5.79477"
                           zFract="0.22302502"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84485"
                           xFract="0.49510031"
                           y3="3.84368"
                           yFract="0.49494965"
                           z3="5.55577"
                           zFract="0.21382656"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.89664"
                           xFract="0.5017693"
                           y3="7.66743"
                           yFract="0.98733292"
                           z3="5.29696"
                           zFract="0.20386566"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71106"
                           xFract="0.99295114"
                           y3="3.88688"
                           yFract="0.5005125"
                           z3="5.37355"
                           zFract="0.20681341"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71914"
                           xFract="0.9939916"
                           y3="0.0386"
                           yFract="0.00497051"
                           z3="5.5437"
                           zFract="0.21336202"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.96581"
                           xFract="0.25313683"
                           y3="2.21667"
                           yFract="0.28544001"
                           z3="8.1686"
                           zFract="0.31438732"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86189"
                           xFract="0.23975508"
                           y3="5.71101"
                           yFract="0.73540524"
                           z3="8.35212"
                           zFract="0.32145051"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82602"
                           xFract="0.75021505"
                           y3="2.01001"
                           yFract="0.25882845"
                           z3="8.70181"
                           zFract="0.33490913"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.75535"
                           xFract="0.74111489"
                           y3="6.2433"
                           yFract="0.80394808"
                           z3="9.17363"
                           zFract="0.35306821"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03479"
                           xFract="0.51955883"
                           y3="4.04613"
                           yFract="0.52101908"
                           z3="8.27635"
                           zFract="0.31853433"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64336"
                           xFract="0.4691545"
                           y3="0.17636"
                           yFract="0.02270983"
                           z3="8.24044"
                           zFract="0.31715225"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64747"
                           xFract="0.98476268"
                           y3="4.09994"
                           yFract="0.52794818"
                           z3="8.10187"
                           zFract="0.31181906"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14749"
                           xFract="0.01899225"
                           y3="0.01461"
                           yFract="0.00188133"
                           z3="8.48239"
                           zFract="0.32646425"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08051"
                           xFract="0.26790672"
                           y3="2.21933"
                           yFract="0.28578253"
                           z3="11.0699"
                           zFract="0.42605051"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95737"
                           xFract="0.25205001"
                           y3="6.2682"
                           yFract="0.80715445"
                           z3="10.94303"
                           zFract="0.42116763"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.03742"
                           xFract="0.5198975"
                           y3="4.11525"
                           yFract="0.52991965"
                           z3="11.00865"
                           zFract="0.42369316"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14848"
                           xFract="0.01911973"
                           y3="4.24563"
                           yFract="0.54670865"
                           z3="10.92903"
                           zFract="0.42062881"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98273"
                           xFract="0.25531561"
                           y3="4.21938"
                           yFract="0.54332844"
                           z3="11.33184"
                           zFract="0.43613187"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s6s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.456">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91255"
                           xFract="0.24627855"
                           y3="3.87176"
                           yFract="0.49856551"
                           z3="6.80653"
                           zFract="0.26196493"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91273"
                           xFract="0.24630173"
                           y3="0.05948"
                           yFract="0.00765922"
                           z3="6.89597"
                           zFract="0.26540723"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86662"
                           xFract="0.7554431"
                           y3="3.63337"
                           yFract="0.46786809"
                           z3="6.8268"
                           zFract="0.26274507"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84203"
                           xFract="0.75227665"
                           y3="7.68109"
                           yFract="0.98909192"
                           z3="7.02349"
                           zFract="0.27031513"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77681"
                           xFract="0.48633882"
                           y3="2.43726"
                           yFract="0.31384532"
                           z3="9.68459"
                           zFract="0.37273368"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.74766"
                           xFract="0.48258518"
                           y3="5.93665"
                           yFract="0.76446084"
                           z3="9.66672"
                           zFract="0.37204591"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18295"
                           xFract="0.02355842"
                           y3="2.31192"
                           yFract="0.29770532"
                           z3="9.65712"
                           zFract="0.37167643"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14825"
                           xFract="0.01909011"
                           y3="5.88229"
                           yFract="0.75746092"
                           z3="9.57462"
                           zFract="0.36850123"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90968"
                           xFract="0.24590899"
                           y3="1.89078"
                           yFract="0.24347524"
                           z3="5.42384"
                           zFract="0.20874893"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89842"
                           xFract="0.24445904"
                           y3="5.82592"
                           yFract="0.75020217"
                           z3="5.60356"
                           zFract="0.21566587"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.54609"
                           xFract="0.71416853"
                           y3="1.81412"
                           yFract="0.23360375"
                           z3="5.57086"
                           zFract="0.21440733"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78965"
                           xFract="0.74553169"
                           y3="5.70766"
                           yFract="0.73497386"
                           z3="5.79496"
                           zFract="0.22303234"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8465"
                           xFract="0.49531278"
                           y3="3.84372"
                           yFract="0.4949548"
                           z3="5.56496"
                           zFract="0.21418026"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8883"
                           xFract="0.50069536"
                           y3="7.66963"
                           yFract="0.98761621"
                           z3="5.29606"
                           zFract="0.20383103"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71047"
                           xFract="0.99287517"
                           y3="3.89423"
                           yFract="0.50145896"
                           z3="5.37538"
                           zFract="0.20688384"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.73326"
                           xFract="0.99580983"
                           y3="0.04455"
                           yFract="0.00573669"
                           z3="5.54914"
                           zFract="0.21357139"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9713"
                           xFract="0.25384378"
                           y3="2.21461"
                           yFract="0.28517474"
                           z3="8.16491"
                           zFract="0.3142453"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85786"
                           xFract="0.23923614"
                           y3="5.71687"
                           yFract="0.73615983"
                           z3="8.34756"
                           zFract="0.32127501"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.82114"
                           xFract="0.74958665"
                           y3="2.01065"
                           yFract="0.25891087"
                           z3="8.69734"
                           zFract="0.33473709"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.77453"
                           xFract="0.74358469"
                           y3="6.23731"
                           yFract="0.80317675"
                           z3="9.17936"
                           zFract="0.35328874"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.03013"
                           xFract="0.51895877"
                           y3="4.03948"
                           yFract="0.52016276"
                           z3="8.26786"
                           zFract="0.31820757"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64519"
                           xFract="0.46939015"
                           y3="0.16567"
                           yFract="0.02133328"
                           z3="8.24333"
                           zFract="0.31726348"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64787"
                           xFract="0.98481419"
                           y3="4.10256"
                           yFract="0.52828556"
                           z3="8.10121"
                           zFract="0.31179366"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15344"
                           xFract="0.01975843"
                           y3="0.01536"
                           yFract="0.0019779"
                           z3="8.46734"
                           zFract="0.32588502"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08074"
                           xFract="0.26793634"
                           y3="2.23292"
                           yFract="0.28753251"
                           z3="11.07511"
                           zFract="0.42625103"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9579"
                           xFract="0.25211826"
                           y3="6.27275"
                           yFract="0.80774035"
                           z3="10.9461"
                           zFract="0.42128578"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.03227"
                           xFract="0.51923434"
                           y3="4.11964"
                           yFract="0.53048495"
                           z3="11.00696"
                           zFract="0.42362812"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14814"
                           xFract="0.01907595"
                           y3="4.24705"
                           yFract="0.5468915"
                           z3="10.93919"
                           zFract="0.42101984"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98301"
                           xFract="0.25535167"
                           y3="4.21687"
                           yFract="0.54300523"
                           z3="11.33373"
                           zFract="0.43620461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.457">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91188"
                           xFract="0.24619228"
                           y3="3.87178"
                           yFract="0.49856808"
                           z3="6.80937"
                           zFract="0.26207423"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91135"
                           xFract="0.24612403"
                           y3="0.05735"
                           yFract="0.00738494"
                           z3="6.89383"
                           zFract="0.26532487"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86637"
                           xFract="0.7554109"
                           y3="3.6321"
                           yFract="0.46770455"
                           z3="6.82748"
                           zFract="0.26277124"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84221"
                           xFract="0.75229983"
                           y3="7.68488"
                           yFract="0.98957995"
                           z3="7.02507"
                           zFract="0.27037594"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77432"
                           xFract="0.48601818"
                           y3="2.43745"
                           yFract="0.31386979"
                           z3="9.68136"
                           zFract="0.37260936"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75033"
                           xFract="0.482929"
                           y3="5.93285"
                           yFract="0.76397152"
                           z3="9.66661"
                           zFract="0.37204167"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18387"
                           xFract="0.02367689"
                           y3="2.31141"
                           yFract="0.29763965"
                           z3="9.65351"
                           zFract="0.37153749"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14709"
                           xFract="0.01894074"
                           y3="5.88295"
                           yFract="0.75754591"
                           z3="9.57554"
                           zFract="0.36853664"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91404"
                           xFract="0.24647042"
                           y3="1.89661"
                           yFract="0.24422597"
                           z3="5.42108"
                           zFract="0.20864271"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90041"
                           xFract="0.24471529"
                           y3="5.83174"
                           yFract="0.75095161"
                           z3="5.60523"
                           zFract="0.21573014"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.54089"
                           xFract="0.71349893"
                           y3="1.81101"
                           yFract="0.23320328"
                           z3="5.57551"
                           zFract="0.2145863"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78927"
                           xFract="0.74548276"
                           y3="5.7091"
                           yFract="0.73515929"
                           z3="5.79484"
                           zFract="0.22302772"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84804"
                           xFract="0.49551109"
                           y3="3.84371"
                           yFract="0.49495351"
                           z3="5.57381"
                           zFract="0.21452087"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.87953"
                           xFract="0.49956605"
                           y3="7.67175"
                           yFract="0.98788921"
                           z3="5.29572"
                           zFract="0.20381794"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70993"
                           xFract="0.99280563"
                           y3="3.90095"
                           yFract="0.50232429"
                           z3="5.37743"
                           zFract="0.20696274"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74751"
                           xFract="0.9976448"
                           y3="0.05043"
                           yFract="0.00649386"
                           z3="5.55431"
                           zFract="0.21377037"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.97673"
                           xFract="0.254543"
                           y3="2.21227"
                           yFract="0.28487342"
                           z3="8.16167"
                           zFract="0.3141206"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85502"
                           xFract="0.23887043"
                           y3="5.72267"
                           yFract="0.73690669"
                           z3="8.34225"
                           zFract="0.32107064"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81606"
                           xFract="0.7489325"
                           y3="2.0114"
                           yFract="0.25900744"
                           z3="8.6927"
                           zFract="0.33455851"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.7936"
                           xFract="0.74604033"
                           y3="6.23152"
                           yFract="0.80243117"
                           z3="9.18507"
                           zFract="0.3535085"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02521"
                           xFract="0.51832522"
                           y3="4.03318"
                           yFract="0.51935152"
                           z3="8.25904"
                           zFract="0.31786811"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64719"
                           xFract="0.46964769"
                           y3="0.15469"
                           yFract="0.01991939"
                           z3="8.24664"
                           zFract="0.31739087"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64829"
                           xFract="0.98486827"
                           y3="4.1048"
                           yFract="0.528574"
                           z3="8.10049"
                           zFract="0.31176595"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15961"
                           xFract="0.02055294"
                           y3="0.01675"
                           yFract="0.00215689"
                           z3="8.45187"
                           zFract="0.32528962"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08105"
                           xFract="0.26797625"
                           y3="2.24664"
                           yFract="0.28929924"
                           z3="11.08021"
                           zFract="0.42644731"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95882"
                           xFract="0.25223673"
                           y3="6.27703"
                           yFract="0.80829148"
                           z3="10.94938"
                           zFract="0.42141202"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.02675"
                           xFract="0.51852353"
                           y3="4.12442"
                           yFract="0.53110047"
                           z3="11.00545"
                           zFract="0.42357"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14748"
                           xFract="0.01899096"
                           y3="4.24795"
                           yFract="0.54700739"
                           z3="10.94987"
                           zFract="0.42143088"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98341"
                           xFract="0.25540318"
                           y3="4.21435"
                           yFract="0.54268073"
                           z3="11.33565"
                           zFract="0.43627851"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.458">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91124"
                           xFract="0.24610987"
                           y3="3.87191"
                           yFract="0.49858482"
                           z3="6.81214"
                           zFract="0.26218084"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90999"
                           xFract="0.2459489"
                           y3="0.05519"
                           yFract="0.0071068"
                           z3="6.89167"
                           zFract="0.26524174"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86603"
                           xFract="0.75536712"
                           y3="3.63093"
                           yFract="0.46755389"
                           z3="6.82817"
                           zFract="0.2627978"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84234"
                           xFract="0.75231657"
                           y3="7.68869"
                           yFract="0.99007057"
                           z3="7.0267"
                           zFract="0.27043868"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.77186"
                           xFract="0.48570141"
                           y3="2.43749"
                           yFract="0.31387494"
                           z3="9.67813"
                           zFract="0.37248505"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75294"
                           xFract="0.48326509"
                           y3="5.92908"
                           yFract="0.76348605"
                           z3="9.66648"
                           zFract="0.37203667"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18476"
                           xFract="0.0237915"
                           y3="2.31083"
                           yFract="0.29756496"
                           z3="9.64992"
                           zFract="0.37139932"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14589"
                           xFract="0.01878622"
                           y3="5.88366"
                           yFract="0.75763733"
                           z3="9.57653"
                           zFract="0.36857474"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91818"
                           xFract="0.24700353"
                           y3="1.90262"
                           yFract="0.24499987"
                           z3="5.41865"
                           zFract="0.20854918"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90227"
                           xFract="0.2449548"
                           y3="5.83748"
                           yFract="0.75169075"
                           z3="5.60651"
                           zFract="0.21577941"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53678"
                           xFract="0.71296969"
                           y3="1.80842"
                           yFract="0.23286976"
                           z3="5.58033"
                           zFract="0.21477181"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78907"
                           xFract="0.745457"
                           y3="5.71028"
                           yFract="0.73531124"
                           z3="5.79438"
                           zFract="0.22301001"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84946"
                           xFract="0.49569394"
                           y3="3.8437"
                           yFract="0.49495223"
                           z3="5.58222"
                           zFract="0.21484455"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.8704"
                           xFract="0.49839038"
                           y3="7.67377"
                           yFract="0.98814932"
                           z3="5.29595"
                           zFract="0.20382679"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70945"
                           xFract="0.99274383"
                           y3="3.90696"
                           yFract="0.5030982"
                           z3="5.37969"
                           zFract="0.20704972"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76177"
                           xFract="0.99948106"
                           y3="0.05623"
                           yFract="0.00724072"
                           z3="5.55916"
                           zFract="0.21395703"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.98207"
                           xFract="0.25523063"
                           y3="2.20965"
                           yFract="0.28453604"
                           z3="8.15893"
                           zFract="0.31401515"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85339"
                           xFract="0.23866054"
                           y3="5.72839"
                           yFract="0.73764326"
                           z3="8.33624"
                           zFract="0.32083933"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.81084"
                           xFract="0.74826032"
                           y3="2.01226"
                           yFract="0.25911818"
                           z3="8.68793"
                           zFract="0.33437493"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.81234"
                           xFract="0.74845348"
                           y3="6.22596"
                           yFract="0.80171521"
                           z3="9.19076"
                           zFract="0.35372749"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.02005"
                           xFract="0.51766077"
                           y3="4.02729"
                           yFract="0.51859306"
                           z3="8.24996"
                           zFract="0.31751865"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.64938"
                           xFract="0.46992969"
                           y3="0.14342"
                           yFract="0.01846816"
                           z3="8.25037"
                           zFract="0.31753443"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64873"
                           xFract="0.98492493"
                           y3="4.10663"
                           yFract="0.52880965"
                           z3="8.09973"
                           zFract="0.3117367"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16594"
                           xFract="0.02136805"
                           y3="0.01878"
                           yFract="0.0024183"
                           z3="8.43607"
                           zFract="0.32468152"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08143"
                           xFract="0.26802519"
                           y3="2.26041"
                           yFract="0.29107239"
                           z3="11.08515"
                           zFract="0.42663744"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96013"
                           xFract="0.25240542"
                           y3="6.28101"
                           yFract="0.80880399"
                           z3="10.9528"
                           zFract="0.42154365"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.02089"
                           xFract="0.51776894"
                           y3="4.12957"
                           yFract="0.53176363"
                           z3="11.00412"
                           zFract="0.42351882"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1465"
                           xFract="0.01886477"
                           y3="4.24834"
                           yFract="0.54705761"
                           z3="10.9610"
                           zFract="0.42185924"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98394"
                           xFract="0.25547143"
                           y3="4.21186"
                           yFract="0.54236009"
                           z3="11.3376"
                           zFract="0.43635356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s7;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.459">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91062"
                           xFract="0.24603003"
                           y3="3.87215"
                           yFract="0.49861573"
                           z3="6.81484"
                           zFract="0.26228476"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90864"
                           xFract="0.24577507"
                           y3="0.0530"
                           yFract="0.0068248"
                           z3="6.88949"
                           zFract="0.26515784"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8656"
                           xFract="0.75531175"
                           y3="3.62984"
                           yFract="0.46741353"
                           z3="6.82887"
                           zFract="0.26282474"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84242"
                           xFract="0.75232687"
                           y3="7.6925"
                           yFract="0.99056118"
                           z3="7.02835"
                           zFract="0.27050218"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76944"
                           xFract="0.48538979"
                           y3="2.43739"
                           yFract="0.31386206"
                           z3="9.67488"
                           zFract="0.37235996"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7555"
                           xFract="0.48359474"
                           y3="5.92536"
                           yFract="0.76300703"
                           z3="9.66632"
                           zFract="0.37203051"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1856"
                           xFract="0.02389966"
                           y3="2.31018"
                           yFract="0.29748126"
                           z3="9.64637"
                           zFract="0.37126269"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14469"
                           xFract="0.01863169"
                           y3="5.88442"
                           yFract="0.7577352"
                           z3="9.57759"
                           zFract="0.36861554"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92209"
                           xFract="0.24750702"
                           y3="1.90879"
                           yFract="0.24579438"
                           z3="5.41654"
                           zFract="0.20846797"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90397"
                           xFract="0.24517371"
                           y3="5.84309"
                           yFract="0.75241314"
                           z3="5.60739"
                           zFract="0.21581328"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53379"
                           xFract="0.71258467"
                           y3="1.80636"
                           yFract="0.2326045"
                           z3="5.58527"
                           zFract="0.21496194"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78904"
                           xFract="0.74545314"
                           y3="5.71122"
                           yFract="0.73543228"
                           z3="5.79361"
                           zFract="0.22298038"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85076"
                           xFract="0.49586134"
                           y3="3.84368"
                           yFract="0.49494965"
                           z3="5.59017"
                           zFract="0.21515052"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.86096"
                           xFract="0.49717479"
                           y3="7.67568"
                           yFract="0.98839527"
                           z3="5.29672"
                           zFract="0.20385643"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70904"
                           xFract="0.99269103"
                           y3="3.91225"
                           yFract="0.50377939"
                           z3="5.38213"
                           zFract="0.20714363"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01014"
                           xFract="0.00130573"
                           y3="0.06194"
                           yFract="0.007976"
                           z3="5.56365"
                           zFract="0.21412984"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9873"
                           xFract="0.25590409"
                           y3="2.20676"
                           yFract="0.2841639"
                           z3="8.15675"
                           zFract="0.31393125"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85295"
                           xFract="0.23860388"
                           y3="5.73399"
                           yFract="0.73836437"
                           z3="8.32958"
                           zFract="0.32058301"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8055"
                           xFract="0.74757269"
                           y3="2.0132"
                           yFract="0.25923923"
                           z3="8.68305"
                           zFract="0.33418711"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.83054"
                           xFract="0.75079708"
                           y3="6.22064"
                           yFract="0.80103016"
                           z3="9.1964"
                           zFract="0.35394456"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.01469"
                           xFract="0.51697056"
                           y3="4.02187"
                           yFract="0.51789513"
                           z3="8.24071"
                           zFract="0.31716264"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65178"
                           xFract="0.47023874"
                           y3="0.13192"
                           yFract="0.0169873"
                           z3="8.25457"
                           zFract="0.31769607"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64918"
                           xFract="0.98498287"
                           y3="4.10802"
                           yFract="0.52898864"
                           z3="8.09896"
                           zFract="0.31170707"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17235"
                           xFract="0.02219346"
                           y3="0.02144"
                           yFract="0.00276082"
                           z3="8.42001"
                           zFract="0.32406341"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08185"
                           xFract="0.26807927"
                           y3="2.27415"
                           yFract="0.29284169"
                           z3="11.08989"
                           zFract="0.42681987"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96186"
                           xFract="0.25262819"
                           y3="6.28468"
                           yFract="0.80927657"
                           z3="10.95631"
                           zFract="0.42167874"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.01475"
                           xFract="0.51697829"
                           y3="4.13503"
                           yFract="0.53246671"
                           z3="11.00293"
                           zFract="0.42347302"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14521"
                           xFract="0.01869865"
                           y3="4.2482"
                           yFract="0.54703958"
                           z3="10.97249"
                           zFract="0.42230146"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98458"
                           xFract="0.25555384"
                           y3="4.2094"
                           yFract="0.54204332"
                           z3="11.33958"
                           zFract="0.43642976"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.460">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91003"
                           xFract="0.24595405"
                           y3="3.87251"
                           yFract="0.49866208"
                           z3="6.81746"
                           zFract="0.2623856"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90733"
                           xFract="0.24560638"
                           y3="0.05079"
                           yFract="0.00654021"
                           z3="6.88731"
                           zFract="0.26507393"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86508"
                           xFract="0.75524479"
                           y3="3.62886"
                           yFract="0.46728734"
                           z3="6.82957"
                           zFract="0.26285168"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84245"
                           xFract="0.75233073"
                           y3="7.6963"
                           yFract="0.9910505"
                           z3="7.03004"
                           zFract="0.27056723"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76707"
                           xFract="0.4850846"
                           y3="2.43715"
                           yFract="0.31383116"
                           z3="9.67164"
                           zFract="0.37223527"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.75799"
                           xFract="0.48391537"
                           y3="5.9217"
                           yFract="0.76253573"
                           z3="9.66614"
                           zFract="0.37202359"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1864"
                           xFract="0.02400268"
                           y3="2.30948"
                           yFract="0.29739113"
                           z3="9.64286"
                           zFract="0.3711276"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14349"
                           xFract="0.01847717"
                           y3="5.88523"
                           yFract="0.7578395"
                           z3="9.57872"
                           zFract="0.36865903"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92572"
                           xFract="0.24797445"
                           y3="1.91513"
                           yFract="0.24661078"
                           z3="5.41475"
                           zFract="0.20839908"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90552"
                           xFract="0.2453733"
                           y3="5.8485"
                           yFract="0.75310979"
                           z3="5.60786"
                           zFract="0.21583136"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53193"
                           xFract="0.71234515"
                           y3="1.80481"
                           yFract="0.2324049"
                           z3="5.59031"
                           zFract="0.21515591"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78918"
                           xFract="0.74547117"
                           y3="5.71195"
                           yFract="0.73552628"
                           z3="5.79251"
                           zFract="0.22293804"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85196"
                           xFract="0.49601586"
                           y3="3.84365"
                           yFract="0.49494579"
                           z3="5.59759"
                           zFract="0.2154361"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.85126"
                           xFract="0.49592573"
                           y3="7.67749"
                           yFract="0.98862834"
                           z3="5.29804"
                           zFract="0.20390723"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70868"
                           xFract="0.99264467"
                           y3="3.91677"
                           yFract="0.50436143"
                           z3="5.38476"
                           zFract="0.20724485"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.02411"
                           xFract="0.00310464"
                           y3="0.06755"
                           yFract="0.0086984"
                           z3="5.56774"
                           zFract="0.21428725"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.99238"
                           xFract="0.25655824"
                           y3="2.20357"
                           yFract="0.28375312"
                           z3="8.15515"
                           zFract="0.31386967"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85371"
                           xFract="0.23870174"
                           y3="5.73945"
                           yFract="0.73906745"
                           z3="8.32231"
                           zFract="0.3203032"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.8001"
                           xFract="0.74687733"
                           y3="2.01423"
                           yFract="0.25937186"
                           z3="8.67811"
                           zFract="0.33399698"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8480"
                           xFract="0.7530454"
                           y3="6.21562"
                           yFract="0.80038373"
                           z3="9.20198"
                           zFract="0.35415932"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00915"
                           xFract="0.51625718"
                           y3="4.01699"
                           yFract="0.51726673"
                           z3="8.2314"
                           zFract="0.31680432"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65442"
                           xFract="0.47057869"
                           y3="0.12023"
                           yFract="0.01548199"
                           z3="8.25923"
                           zFract="0.31787542"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.64965"
                           xFract="0.9850434"
                           y3="4.10893"
                           yFract="0.52910582"
                           z3="8.09822"
                           zFract="0.31167858"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17878"
                           xFract="0.02302145"
                           y3="0.02473"
                           yFract="0.00318448"
                           z3="8.40377"
                           zFract="0.32343838"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08229"
                           xFract="0.26813593"
                           y3="2.28773"
                           yFract="0.29459038"
                           z3="11.09439"
                           zFract="0.42699306"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96398"
                           xFract="0.25290118"
                           y3="6.2880"
                           yFract="0.80970409"
                           z3="10.95987"
                           zFract="0.42181575"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.0084"
                           xFract="0.5161606"
                           y3="4.14079"
                           yFract="0.53320843"
                           z3="11.00188"
                           zFract="0.4234326"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14361"
                           xFract="0.01849262"
                           y3="4.24756"
                           yFract="0.54695717"
                           z3="10.98425"
                           zFract="0.42275407"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98532"
                           xFract="0.25564913"
                           y3="4.20702"
                           yFract="0.54173685"
                           z3="11.34158"
                           zFract="0.43650674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.461">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90948"
                           xFract="0.24588323"
                           y3="3.87297"
                           yFract="0.49872132"
                           z3="6.81999"
                           zFract="0.26248297"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90605"
                           xFract="0.24544155"
                           y3="0.04857"
                           yFract="0.00625435"
                           z3="6.88511"
                           zFract="0.26498926"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86447"
                           xFract="0.75516624"
                           y3="3.62799"
                           yFract="0.46717531"
                           z3="6.83026"
                           zFract="0.26287823"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84245"
                           xFract="0.75233073"
                           y3="7.70008"
                           yFract="0.99153725"
                           z3="7.03176"
                           zFract="0.27063342"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76475"
                           xFract="0.48478586"
                           y3="2.43676"
                           yFract="0.31378094"
                           z3="9.6684"
                           zFract="0.37211057"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76041"
                           xFract="0.484227"
                           y3="5.9181"
                           yFract="0.76207216"
                           z3="9.66594"
                           zFract="0.37201589"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18715"
                           xFract="0.02409926"
                           y3="2.30871"
                           yFract="0.29729197"
                           z3="9.6394"
                           zFract="0.37099443"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14232"
                           xFract="0.01832651"
                           y3="5.88608"
                           yFract="0.75794896"
                           z3="9.57992"
                           zFract="0.36870521"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92908"
                           xFract="0.24840712"
                           y3="1.92163"
                           yFract="0.24744778"
                           z3="5.41328"
                           zFract="0.20834251"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90689"
                           xFract="0.24554972"
                           y3="5.85366"
                           yFract="0.75377424"
                           z3="5.60787"
                           zFract="0.21583175"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.5312"
                           xFract="0.71225115"
                           y3="1.80377"
                           yFract="0.23227098"
                           z3="5.59542"
                           zFract="0.21535258"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78948"
                           xFract="0.7455098"
                           y3="5.71251"
                           yFract="0.73559839"
                           z3="5.79111"
                           zFract="0.22288416"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85305"
                           xFract="0.49615622"
                           y3="3.84363"
                           yFract="0.49494321"
                           z3="5.60442"
                           zFract="0.21569897"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.84136"
                           xFract="0.49465091"
                           y3="7.67918"
                           yFract="0.98884597"
                           z3="5.29985"
                           zFract="0.20397689"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70838"
                           xFract="0.99260604"
                           y3="3.92051"
                           yFract="0.50484303"
                           z3="5.38754"
                           zFract="0.20735184"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03778"
                           xFract="0.00486492"
                           y3="0.07305"
                           yFract="0.00940663"
                           z3="5.57138"
                           zFract="0.21442735"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.9973"
                           xFract="0.25719179"
                           y3="2.20012"
                           yFract="0.28330887"
                           z3="8.15416"
                           zFract="0.31383156"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85562"
                           xFract="0.23894769"
                           y3="5.74472"
                           yFract="0.73974607"
                           z3="8.31451"
                           zFract="0.320003"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.79467"
                           xFract="0.74617811"
                           y3="2.01534"
                           yFract="0.2595148"
                           z3="8.67314"
                           zFract="0.3338057"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.86455"
                           xFract="0.75517654"
                           y3="6.21087"
                           yFract="0.79977208"
                           z3="9.20747"
                           zFract="0.35437062"/>
                     <atom elementType="O"
                           id="a41"
                           x3="4.00347"
                           xFract="0.51552577"
                           y3="4.01265"
                           yFract="0.51670787"
                           z3="8.22212"
                           zFract="0.31644716"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.65731"
                           xFract="0.47095084"
                           y3="0.10838"
                           yFract="0.01395606"
                           z3="8.26436"
                           zFract="0.31807286"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65015"
                           xFract="0.98510778"
                           y3="4.10936"
                           yFract="0.52916119"
                           z3="8.09754"
                           zFract="0.31165241"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18518"
                           xFract="0.02384558"
                           y3="0.02864"
                           yFract="0.00368797"
                           z3="8.38749"
                           zFract="0.3228118"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08275"
                           xFract="0.26819516"
                           y3="2.3011"
                           yFract="0.29631203"
                           z3="11.09861"
                           zFract="0.42715548"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96652"
                           xFract="0.25322826"
                           y3="6.29096"
                           yFract="0.81008525"
                           z3="10.96342"
                           zFract="0.42195238"/>
                     <atom elementType="O"
                           id="a47"
                           x3="4.00189"
                           xFract="0.51532231"
                           y3="4.14681"
                           yFract="0.53398362"
                           z3="11.00093"
                           zFract="0.42339604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1417"
                           xFract="0.01824667"
                           y3="4.24643"
                           yFract="0.54681166"
                           z3="10.99621"
                           zFract="0.42321438"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98615"
                           xFract="0.25575601"
                           y3="4.20472"
                           yFract="0.54144068"
                           z3="11.3436"
                           zFract="0.43658448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.462">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90895"
                           xFract="0.24581498"
                           y3="3.87356"
                           yFract="0.49879729"
                           z3="6.82242"
                           zFract="0.26257649"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90482"
                           xFract="0.24528316"
                           y3="0.04632"
                           yFract="0.00596461"
                           z3="6.8829"
                           zFract="0.26490421"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86378"
                           xFract="0.75507739"
                           y3="3.62722"
                           yFract="0.46707615"
                           z3="6.83095"
                           zFract="0.26290479"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8424"
                           xFract="0.75232429"
                           y3="7.70383"
                           yFract="0.99202014"
                           z3="7.0335"
                           zFract="0.27070039"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76248"
                           xFract="0.48449355"
                           y3="2.43623"
                           yFract="0.31371269"
                           z3="9.66518"
                           zFract="0.37198664"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76275"
                           xFract="0.48452832"
                           y3="5.91459"
                           yFract="0.76162018"
                           z3="9.6657"
                           zFract="0.37200665"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18786"
                           xFract="0.02419068"
                           y3="2.30789"
                           yFract="0.29718638"
                           z3="9.63599"
                           zFract="0.37086319"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14121"
                           xFract="0.01818357"
                           y3="5.88696"
                           yFract="0.75806227"
                           z3="9.58119"
                           zFract="0.36875409"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9321"
                           xFract="0.248796"
                           y3="1.92826"
                           yFract="0.24830153"
                           z3="5.41211"
                           zFract="0.20829748"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90809"
                           xFract="0.24570424"
                           y3="5.85849"
                           yFract="0.7543962"
                           z3="5.60741"
                           zFract="0.21581404"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53158"
                           xFract="0.71230008"
                           y3="1.80321"
                           yFract="0.23219887"
                           z3="5.60056"
                           zFract="0.21555041"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78994"
                           xFract="0.74556903"
                           y3="5.71291"
                           yFract="0.7356499"
                           z3="5.7894"
                           zFract="0.22281835"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85403"
                           xFract="0.49628242"
                           y3="3.84362"
                           yFract="0.49494192"
                           z3="5.61063"
                           zFract="0.21593797"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.83132"
                           xFract="0.49335806"
                           y3="7.68076"
                           yFract="0.98904942"
                           z3="5.30215"
                           zFract="0.20406541"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70814"
                           xFract="0.99257514"
                           y3="3.92346"
                           yFract="0.5052229"
                           z3="5.39045"
                           zFract="0.20746384"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05104"
                           xFract="0.00657241"
                           y3="0.07841"
                           yFract="0.01009683"
                           z3="5.57452"
                           zFract="0.2145482"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00202"
                           xFract="0.25779958"
                           y3="2.19641"
                           yFract="0.28283113"
                           z3="8.1538"
                           zFract="0.31381771"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.85863"
                           xFract="0.23933529"
                           y3="5.74975"
                           yFract="0.74039378"
                           z3="8.30628"
                           zFract="0.31968625"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78926"
                           xFract="0.74548147"
                           y3="2.01652"
                           yFract="0.25966674"
                           z3="8.66814"
                           zFract="0.33361326"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88003"
                           xFract="0.7571699"
                           y3="6.20643"
                           yFract="0.79920034"
                           z3="9.21285"
                           zFract="0.35457768"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99766"
                           xFract="0.51477761"
                           y3="4.00889"
                           yFract="0.5162237"
                           z3="8.21294"
                           zFract="0.31609385"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66049"
                           xFract="0.47136032"
                           y3="0.0964"
                           yFract="0.0124134"
                           z3="8.2700"
                           zFract="0.31828993"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65068"
                           xFract="0.98517603"
                           y3="4.10928"
                           yFract="0.52915089"
                           z3="8.09695"
                           zFract="0.31162971"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19149"
                           xFract="0.02465812"
                           y3="0.03312"
                           yFract="0.00426485"
                           z3="8.37128"
                           zFract="0.32218793"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08323"
                           xFract="0.26825697"
                           y3="2.31414"
                           yFract="0.29799119"
                           z3="11.10253"
                           zFract="0.42730635"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96946"
                           xFract="0.25360684"
                           y3="6.29356"
                           yFract="0.81042005"
                           z3="10.96692"
                           zFract="0.42208709"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.99526"
                           xFract="0.51446857"
                           y3="4.15304"
                           yFract="0.53478586"
                           z3="11.00009"
                           zFract="0.42336371"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13952"
                           xFract="0.01796595"
                           y3="4.24483"
                           yFract="0.54660563"
                           z3="11.00827"
                           zFract="0.42367854"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98707"
                           xFract="0.25587448"
                           y3="4.20253"
                           yFract="0.54115867"
                           z3="11.34565"
                           zFract="0.43666338"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.463">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90846"
                           xFract="0.24575189"
                           y3="3.87426"
                           yFract="0.49888743"
                           z3="6.82476"
                           zFract="0.26266655"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90364"
                           xFract="0.24513122"
                           y3="0.04407"
                           yFract="0.00567488"
                           z3="6.8807"
                           zFract="0.26481953"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8630"
                           xFract="0.75497695"
                           y3="3.62656"
                           yFract="0.46699117"
                           z3="6.83164"
                           zFract="0.26293135"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84232"
                           xFract="0.75231399"
                           y3="7.70756"
                           yFract="0.99250045"
                           z3="7.03526"
                           zFract="0.27076813"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.76026"
                           xFract="0.48420768"
                           y3="2.43557"
                           yFract="0.3136277"
                           z3="9.66198"
                           zFract="0.37186348"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76501"
                           xFract="0.48481934"
                           y3="5.91115"
                           yFract="0.76117721"
                           z3="9.66543"
                           zFract="0.37199626"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18852"
                           xFract="0.02427567"
                           y3="2.30702"
                           yFract="0.29707435"
                           z3="9.63265"
                           zFract="0.37073465"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14017"
                           xFract="0.01804965"
                           y3="5.88787"
                           yFract="0.75817945"
                           z3="9.58253"
                           zFract="0.36880566"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93479"
                           xFract="0.24914239"
                           y3="1.93504"
                           yFract="0.24917459"
                           z3="5.41124"
                           zFract="0.20826399"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90912"
                           xFract="0.24583687"
                           y3="5.86298"
                           yFract="0.75497437"
                           z3="5.60646"
                           zFract="0.21577748"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53307"
                           xFract="0.71249195"
                           y3="1.80311"
                           yFract="0.232186"
                           z3="5.60569"
                           zFract="0.21574785"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79057"
                           xFract="0.74565016"
                           y3="5.71318"
                           yFract="0.73568467"
                           z3="5.7874"
                           zFract="0.22274137"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8549"
                           xFract="0.49639445"
                           y3="3.84365"
                           yFract="0.49494579"
                           z3="5.61616"
                           zFract="0.21615081"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.82119"
                           xFract="0.49205362"
                           y3="7.68226"
                           yFract="0.98924258"
                           z3="5.3049"
                           zFract="0.20417125"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70796"
                           xFract="0.99255196"
                           y3="3.9256"
                           yFract="0.50549847"
                           z3="5.39347"
                           zFract="0.20758007"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06379"
                           xFract="0.00821422"
                           y3="0.08363"
                           yFract="0.01076901"
                           z3="5.57714"
                           zFract="0.21464903"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.00652"
                           xFract="0.25837905"
                           y3="2.19245"
                           yFract="0.2823212"
                           z3="8.15407"
                           zFract="0.3138281"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86267"
                           xFract="0.23985552"
                           y3="5.75452"
                           yFract="0.74100801"
                           z3="8.29773"
                           zFract="0.31935719"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.78388"
                           xFract="0.74478869"
                           y3="2.01776"
                           yFract="0.25982642"
                           z3="8.66315"
                           zFract="0.33342121"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89427"
                           xFract="0.75900358"
                           y3="6.2023"
                           yFract="0.79866852"
                           z3="9.21809"
                           zFract="0.35477935"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.99175"
                           xFract="0.51401659"
                           y3="4.00573"
                           yFract="0.51581679"
                           z3="8.20393"
                           zFract="0.31574708"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66397"
                           xFract="0.47180844"
                           y3="0.08431"
                           yFract="0.01085658"
                           z3="8.27613"
                           zFract="0.31852586"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65127"
                           xFract="0.985252"
                           y3="4.10869"
                           yFract="0.52907492"
                           z3="8.09648"
                           zFract="0.31161162"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19762"
                           xFract="0.02544747"
                           y3="0.03815"
                           yFract="0.00491257"
                           z3="8.35525"
                           zFract="0.32157097"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08373"
                           xFract="0.26832136"
                           y3="2.32676"
                           yFract="0.29961627"
                           z3="11.1061"
                           zFract="0.42744375"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.9728"
                           xFract="0.25403693"
                           y3="6.29579"
                           yFract="0.8107072"
                           z3="10.97033"
                           zFract="0.42221833"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98858"
                           xFract="0.51360839"
                           y3="4.15944"
                           yFract="0.53560998"
                           z3="10.99934"
                           zFract="0.42333485"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13705"
                           xFract="0.01764789"
                           y3="4.24277"
                           yFract="0.54634036"
                           z3="11.02036"
                           zFract="0.42414385"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98806"
                           xFract="0.25600196"
                           y3="4.20047"
                           yFract="0.5408934"
                           z3="11.34772"
                           zFract="0.43674305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.464">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90801"
                           xFract="0.24569394"
                           y3="3.87508"
                           yFract="0.49899302"
                           z3="6.82698"
                           zFract="0.262752"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90251"
                           xFract="0.24498571"
                           y3="0.0418"
                           yFract="0.00538257"
                           z3="6.87848"
                           zFract="0.26473409"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86214"
                           xFract="0.75486621"
                           y3="3.62601"
                           yFract="0.46692034"
                           z3="6.83231"
                           zFract="0.26295713"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84219"
                           xFract="0.75229725"
                           y3="7.71125"
                           yFract="0.99297561"
                           z3="7.03704"
                           zFract="0.27083664"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.7581"
                           xFract="0.48392954"
                           y3="2.43476"
                           yFract="0.3135234"
                           z3="9.65879"
                           zFract="0.3717407"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76719"
                           xFract="0.48510005"
                           y3="5.90781"
                           yFract="0.76074712"
                           z3="9.66513"
                           zFract="0.37198471"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18913"
                           xFract="0.02435422"
                           y3="2.3061"
                           yFract="0.29695588"
                           z3="9.62936"
                           zFract="0.37060802"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13922"
                           xFract="0.01792732"
                           y3="5.88881"
                           yFract="0.7583005"
                           z3="9.58394"
                           zFract="0.36885993"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93714"
                           xFract="0.249445"
                           y3="1.94199"
                           yFract="0.25006954"
                           z3="5.41064"
                           zFract="0.2082409"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90998"
                           xFract="0.24594762"
                           y3="5.86704"
                           yFract="0.75549718"
                           z3="5.60501"
                           zFract="0.21572168"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53564"
                           xFract="0.71282289"
                           y3="1.80345"
                           yFract="0.23222978"
                           z3="5.61081"
                           zFract="0.2159449"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79136"
                           xFract="0.74575189"
                           y3="5.71336"
                           yFract="0.73570785"
                           z3="5.7851"
                           zFract="0.22265285"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85566"
                           xFract="0.49649231"
                           y3="3.8437"
                           yFract="0.49495223"
                           z3="5.62099"
                           zFract="0.2163367"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.81102"
                           xFract="0.49074403"
                           y3="7.68366"
                           yFract="0.98942285"
                           z3="5.30807"
                           zFract="0.20429326"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70784"
                           xFract="0.99253651"
                           y3="3.92694"
                           yFract="0.50567102"
                           z3="5.39661"
                           zFract="0.20770092"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07593"
                           xFract="0.00977749"
                           y3="0.08871"
                           yFract="0.01142316"
                           z3="5.57918"
                           zFract="0.21472755"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01081"
                           xFract="0.25893147"
                           y3="2.18826"
                           yFract="0.28178166"
                           z3="8.15497"
                           zFract="0.31386274"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.86765"
                           xFract="0.24049679"
                           y3="5.75898"
                           yFract="0.74158232"
                           z3="8.28893"
                           zFract="0.3190185"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77858"
                           xFract="0.74410621"
                           y3="2.01903"
                           yFract="0.25998996"
                           z3="8.65817"
                           zFract="0.33322955"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.90717"
                           xFract="0.76066471"
                           y3="6.19852"
                           yFract="0.79818177"
                           z3="9.22318"
                           zFract="0.35497525"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.98576"
                           xFract="0.51324525"
                           y3="4.00318"
                           yFract="0.51548842"
                           z3="8.19515"
                           zFract="0.31540916"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.66775"
                           xFract="0.47229519"
                           y3="0.07214"
                           yFract="0.00928945"
                           z3="8.28273"
                           zFract="0.31877988"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65191"
                           xFract="0.98533441"
                           y3="4.1076"
                           yFract="0.52893456"
                           z3="8.09616"
                           zFract="0.3115993"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20353"
                           xFract="0.0262085"
                           y3="0.0437"
                           yFract="0.00562724"
                           z3="8.3395"
                           zFract="0.3209648"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08425"
                           xFract="0.26838832"
                           y3="2.33887"
                           yFract="0.30117567"
                           z3="11.10932"
                           zFract="0.42756768"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97651"
                           xFract="0.25451467"
                           y3="6.29765"
                           yFract="0.81094672"
                           z3="10.97359"
                           zFract="0.4223438"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.98189"
                           xFract="0.51274692"
                           y3="4.16596"
                           yFract="0.53644956"
                           z3="10.99864"
                           zFract="0.42330791"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13432"
                           xFract="0.01729635"
                           y3="4.24031"
                           yFract="0.54602359"
                           z3="11.03241"
                           zFract="0.42460762"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.98911"
                           xFract="0.25613717"
                           y3="4.19857"
                           yFract="0.54064874"
                           z3="11.34981"
                           zFract="0.43682349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.465">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90759"
                           xFract="0.24563986"
                           y3="3.87601"
                           yFract="0.49911278"
                           z3="6.82911"
                           zFract="0.26283397"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90146"
                           xFract="0.2448505"
                           y3="0.03953"
                           yFract="0.00509027"
                           z3="6.87627"
                           zFract="0.26464903"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86119"
                           xFract="0.75474388"
                           y3="3.62558"
                           yFract="0.46686497"
                           z3="6.83297"
                           zFract="0.26298253"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84204"
                           xFract="0.75227794"
                           y3="7.7149"
                           yFract="0.99344562"
                           z3="7.03883"
                           zFract="0.27090553"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.75598"
                           xFract="0.48365655"
                           y3="2.43382"
                           yFract="0.31340235"
                           z3="9.65563"
                           zFract="0.37161908"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.76929"
                           xFract="0.48537047"
                           y3="5.90456"
                           yFract="0.76032862"
                           z3="9.6648"
                           zFract="0.37197201"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1897"
                           xFract="0.02442762"
                           y3="2.30514"
                           yFract="0.29683226"
                           z3="9.62615"
                           zFract="0.37048448"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13839"
                           xFract="0.01782044"
                           y3="5.88976"
                           yFract="0.75842283"
                           z3="9.58543"
                           zFract="0.36891728"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93915"
                           xFract="0.24970383"
                           y3="1.94911"
                           yFract="0.25098638"
                           z3="5.41032"
                           zFract="0.20822858"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91065"
                           xFract="0.24603389"
                           y3="5.87066"
                           yFract="0.75596333"
                           z3="5.60303"
                           zFract="0.21564547"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.53928"
                           xFract="0.71329161"
                           y3="1.8042"
                           yFract="0.23232635"
                           z3="5.61584"
                           zFract="0.21613849"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79232"
                           xFract="0.74587551"
                           y3="5.71347"
                           yFract="0.73572201"
                           z3="5.7825"
                           zFract="0.22255279"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85632"
                           xFract="0.4965773"
                           y3="3.84378"
                           yFract="0.49496253"
                           z3="5.62509"
                           zFract="0.2164945"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.80085"
                           xFract="0.48943444"
                           y3="7.68497"
                           yFract="0.98959154"
                           z3="5.31163"
                           zFract="0.20443027"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70779"
                           xFract="0.99253007"
                           y3="3.92748"
                           yFract="0.50574055"
                           z3="5.39984"
                           zFract="0.20782524"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08736"
                           xFract="0.01124932"
                           y3="0.09363"
                           yFract="0.01205671"
                           z3="5.58059"
                           zFract="0.21478182"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01487"
                           xFract="0.25945427"
                           y3="2.18382"
                           yFract="0.28120992"
                           z3="8.1565"
                           zFract="0.31392162"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.8735"
                           xFract="0.2412501"
                           y3="5.76315"
                           yFract="0.74211929"
                           z3="8.27998"
                           zFract="0.31867404"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.77338"
                           xFract="0.74343661"
                           y3="2.02034"
                           yFract="0.26015864"
                           z3="8.65323"
                           zFract="0.33303942"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.91864"
                           xFract="0.7621417"
                           y3="6.1951"
                           yFract="0.79774138"
                           z3="9.2281"
                           zFract="0.35516461"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97972"
                           xFract="0.51246749"
                           y3="4.00123"
                           yFract="0.51523732"
                           z3="8.18667"
                           zFract="0.31508279"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67186"
                           xFract="0.47282444"
                           y3="0.05992"
                           yFract="0.00771588"
                           z3="8.2898"
                           zFract="0.31905198"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65262"
                           xFract="0.98542584"
                           y3="4.1060"
                           yFract="0.52872853"
                           z3="8.09603"
                           zFract="0.3115943"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20912"
                           xFract="0.02692833"
                           y3="0.04972"
                           yFract="0.00640243"
                           z3="8.32411"
                           zFract="0.32037248"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0848"
                           xFract="0.26845914"
                           y3="2.35038"
                           yFract="0.30265781"
                           z3="11.11216"
                           zFract="0.42767698"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98056"
                           xFract="0.25503618"
                           y3="6.29913"
                           yFract="0.81113729"
                           z3="10.97666"
                           zFract="0.42246196"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.97522"
                           xFract="0.51188802"
                           y3="4.17256"
                           yFract="0.53729944"
                           z3="10.99799"
                           zFract="0.42328289"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1313"
                           xFract="0.01690747"
                           y3="4.23745"
                           yFract="0.54565531"
                           z3="11.04435"
                           zFract="0.42506716"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9902"
                           xFract="0.25627752"
                           y3="4.19685"
                           yFract="0.54042726"
                           z3="11.35192"
                           zFract="0.4369047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.466">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90721"
                           xFract="0.24559092"
                           y3="3.87706"
                           yFract="0.49924798"
                           z3="6.83112"
                           zFract="0.26291133"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90049"
                           xFract="0.24472559"
                           y3="0.03725"
                           yFract="0.00479667"
                           z3="6.87405"
                           zFract="0.26456359"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.86016"
                           xFract="0.75461124"
                           y3="3.62526"
                           yFract="0.46682377"
                           z3="6.83362"
                           zFract="0.26300755"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84184"
                           xFract="0.75225218"
                           y3="7.71851"
                           yFract="0.99391048"
                           z3="7.04064"
                           zFract="0.27097519"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.75391"
                           xFract="0.48338999"
                           y3="2.43275"
                           yFract="0.31326457"
                           z3="9.65249"
                           zFract="0.37149823"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77129"
                           xFract="0.48562801"
                           y3="5.9014"
                           yFract="0.75992171"
                           z3="9.66443"
                           zFract="0.37195777"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19022"
                           xFract="0.02449458"
                           y3="2.30414"
                           yFract="0.29670349"
                           z3="9.6230"
                           zFract="0.37036324"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1377"
                           xFract="0.01773159"
                           y3="5.89072"
                           yFract="0.75854645"
                           z3="9.58699"
                           zFract="0.36897732"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94081"
                           xFract="0.24991759"
                           y3="1.95641"
                           yFract="0.2519264"
                           z3="5.41025"
                           zFract="0.20822589"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91112"
                           xFract="0.24609441"
                           y3="5.87376"
                           yFract="0.75636251"
                           z3="5.60051"
                           zFract="0.21554848"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.54395"
                           xFract="0.71389297"
                           y3="1.80533"
                           yFract="0.23247186"
                           z3="5.62076"
                           zFract="0.21632785"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79343"
                           xFract="0.74601844"
                           y3="5.71355"
                           yFract="0.73573231"
                           z3="5.7796"
                           zFract="0.22244117"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85691"
                           xFract="0.49665327"
                           y3="3.84389"
                           yFract="0.49497669"
                           z3="5.62842"
                           zFract="0.21662266"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.79072"
                           xFract="0.48813001"
                           y3="7.68622"
                           yFract="0.9897525"
                           z3="5.31557"
                           zFract="0.20458191"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70779"
                           xFract="0.99253007"
                           y3="3.92723"
                           yFract="0.50570836"
                           z3="5.40314"
                           zFract="0.20795224"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09803"
                           xFract="0.0126233"
                           y3="0.0984"
                           yFract="0.01267094"
                           z3="5.58132"
                           zFract="0.21480991"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.01872"
                           xFract="0.25995004"
                           y3="2.17918"
                           yFract="0.28061243"
                           z3="8.15868"
                           zFract="0.31400553"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88014"
                           xFract="0.24210513"
                           y3="5.76703"
                           yFract="0.74261892"
                           z3="8.27096"
                           zFract="0.31832688"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76828"
                           xFract="0.74277988"
                           y3="2.02168"
                           yFract="0.2603312"
                           z3="8.64834"
                           zFract="0.33285122"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92862"
                           xFract="0.76342682"
                           y3="6.19205"
                           yFract="0.79734863"
                           z3="9.23284"
                           zFract="0.35534704"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.97364"
                           xFract="0.51168457"
                           y3="3.99987"
                           yFract="0.5150622"
                           z3="8.17853"
                           zFract="0.3147695"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.67628"
                           xFract="0.4733936"
                           y3="0.04768"
                           yFract="0.00613974"
                           z3="8.29734"
                           zFract="0.31934218"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65341"
                           xFract="0.98552757"
                           y3="4.10392"
                           yFract="0.52846069"
                           z3="8.09608"
                           zFract="0.31159622"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21436"
                           xFract="0.02760308"
                           y3="0.05617"
                           yFract="0.007233"
                           z3="8.30918"
                           zFract="0.31979786"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08537"
                           xFract="0.26853254"
                           y3="2.36119"
                           yFract="0.30404981"
                           z3="11.1146"
                           zFract="0.42777089"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98492"
                           xFract="0.25559762"
                           y3="6.30024"
                           yFract="0.81128023"
                           z3="10.97951"
                           zFract="0.42257164"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9686"
                           xFract="0.51103557"
                           y3="4.1792"
                           yFract="0.53815447"
                           z3="10.99738"
                           zFract="0.42325941"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12803"
                           xFract="0.01648639"
                           y3="4.23423"
                           yFract="0.54524067"
                           z3="11.05613"
                           zFract="0.42552054"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99134"
                           xFract="0.25642432"
                           y3="4.19533"
                           yFract="0.54023153"
                           z3="11.35406"
                           zFract="0.43698706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.467">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90686"
                           xFract="0.24554585"
                           y3="3.87822"
                           yFract="0.49939736"
                           z3="6.83303"
                           zFract="0.26298484"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8996"
                           xFract="0.24461099"
                           y3="0.03496"
                           yFract="0.00450179"
                           z3="6.87182"
                           zFract="0.26447777"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85905"
                           xFract="0.75446831"
                           y3="3.62505"
                           yFract="0.46679672"
                           z3="6.83426"
                           zFract="0.26303218"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84162"
                           xFract="0.75222385"
                           y3="7.72209"
                           yFract="0.99437147"
                           z3="7.04247"
                           zFract="0.27104562"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.75189"
                           xFract="0.48312988"
                           y3="2.43155"
                           yFract="0.31311005"
                           z3="9.64937"
                           zFract="0.37137815"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7732"
                           xFract="0.48587396"
                           y3="5.89834"
                           yFract="0.75952767"
                           z3="9.66402"
                           zFract="0.37194199"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19069"
                           xFract="0.0245551"
                           y3="2.3031"
                           yFract="0.29656957"
                           z3="9.61991"
                           zFract="0.37024432"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13716"
                           xFract="0.01766206"
                           y3="5.89169"
                           yFract="0.75867135"
                           z3="9.58864"
                           zFract="0.36904082"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94214"
                           xFract="0.25008885"
                           y3="1.96391"
                           yFract="0.25289217"
                           z3="5.41043"
                           zFract="0.20823282"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91139"
                           xFract="0.24612918"
                           y3="5.87631"
                           yFract="0.75669088"
                           z3="5.59745"
                           zFract="0.21543071"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.54963"
                           xFract="0.71462438"
                           y3="1.80681"
                           yFract="0.23266244"
                           z3="5.62553"
                           zFract="0.21651143"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7947"
                           xFract="0.74618198"
                           y3="5.71361"
                           yFract="0.73574004"
                           z3="5.77641"
                           zFract="0.2223184"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85742"
                           xFract="0.49671895"
                           y3="3.84403"
                           yFract="0.49499472"
                           z3="5.63096"
                           zFract="0.21672042"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.78064"
                           xFract="0.48683201"
                           y3="7.68742"
                           yFract="0.98990703"
                           z3="5.31985"
                           zFract="0.20474664"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70785"
                           xFract="0.99253779"
                           y3="3.9262"
                           yFract="0.50557573"
                           z3="5.4065"
                           zFract="0.20808156"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10787"
                           xFract="0.01389039"
                           y3="0.10301"
                           yFract="0.01326457"
                           z3="5.58132"
                           zFract="0.21480991"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02234"
                           xFract="0.26041618"
                           y3="2.17433"
                           yFract="0.2799879"
                           z3="8.16151"
                           zFract="0.31411445"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.88749"
                           xFract="0.24305159"
                           y3="5.77062"
                           yFract="0.7430812"
                           z3="8.26192"
                           zFract="0.31797896"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.76329"
                           xFract="0.74213732"
                           y3="2.02306"
                           yFract="0.2605089"
                           z3="8.64351"
                           zFract="0.33266532"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93705"
                           xFract="0.76451235"
                           y3="6.1894"
                           yFract="0.79700739"
                           z3="9.23737"
                           zFract="0.35552139"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96754"
                           xFract="0.51089907"
                           y3="3.99908"
                           yFract="0.51496047"
                           z3="8.17077"
                           zFract="0.31447084"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68104"
                           xFract="0.47400654"
                           y3="0.03546"
                           yFract="0.00456617"
                           z3="8.30535"
                           zFract="0.31965046"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65429"
                           xFract="0.98564089"
                           y3="4.10136"
                           yFract="0.52813104"
                           z3="8.09636"
                           zFract="0.311607"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21917"
                           xFract="0.02822246"
                           y3="0.06299"
                           yFract="0.00811121"
                           z3="8.29475"
                           zFract="0.31924249"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0860"
                           xFract="0.26861367"
                           y3="2.37122"
                           yFract="0.30534137"
                           z3="11.11661"
                           zFract="0.42784825"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98956"
                           xFract="0.25619511"
                           y3="6.30097"
                           yFract="0.81137423"
                           z3="10.98211"
                           zFract="0.42267171"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.96205"
                           xFract="0.51019212"
                           y3="4.18585"
                           yFract="0.53901079"
                           z3="10.99681"
                           zFract="0.42323747"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12452"
                           xFract="0.01603441"
                           y3="4.2307"
                           yFract="0.54478611"
                           z3="11.06766"
                           zFract="0.4259643"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9925"
                           xFract="0.25657369"
                           y3="4.19402"
                           yFract="0.54006284"
                           z3="11.35622"
                           zFract="0.43707019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.468">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90655"
                           xFract="0.24550594"
                           y3="3.8795"
                           yFract="0.49956218"
                           z3="6.83483"
                           zFract="0.26305412"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8988"
                           xFract="0.24450797"
                           y3="0.03267"
                           yFract="0.00420691"
                           z3="6.86959"
                           zFract="0.26439194"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85785"
                           xFract="0.75431379"
                           y3="3.62496"
                           yFract="0.46678513"
                           z3="6.83488"
                           zFract="0.26305605"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84136"
                           xFract="0.75219037"
                           y3="7.72563"
                           yFract="0.99482732"
                           z3="7.04431"
                           zFract="0.27111644"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74992"
                           xFract="0.4828762"
                           y3="2.43022"
                           yFract="0.31293878"
                           z3="9.64628"
                           zFract="0.37125923"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77503"
                           xFract="0.48610961"
                           y3="5.89538"
                           yFract="0.75914651"
                           z3="9.66357"
                           zFract="0.37192467"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19113"
                           xFract="0.02461176"
                           y3="2.30201"
                           yFract="0.29642922"
                           z3="9.6169"
                           zFract="0.37012847"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13678"
                           xFract="0.01761312"
                           y3="5.89267"
                           yFract="0.75879755"
                           z3="9.59036"
                           zFract="0.36910702"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94313"
                           xFract="0.25021633"
                           y3="1.97161"
                           yFract="0.2538837"
                           z3="5.41084"
                           zFract="0.2082486"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91143"
                           xFract="0.24613433"
                           y3="5.87827"
                           yFract="0.75694326"
                           z3="5.59382"
                           zFract="0.215291"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.55628"
                           xFract="0.7154807"
                           y3="1.80861"
                           yFract="0.23289423"
                           z3="5.63014"
                           zFract="0.21668886"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79612"
                           xFract="0.74636483"
                           y3="5.71369"
                           yFract="0.73575034"
                           z3="5.77292"
                           zFract="0.22218408"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85787"
                           xFract="0.49677689"
                           y3="3.8442"
                           yFract="0.49501661"
                           z3="5.6327"
                           zFract="0.21678739"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.77066"
                           xFract="0.48554689"
                           y3="7.68857"
                           yFract="0.99005511"
                           z3="5.32445"
                           zFract="0.20492368"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70797"
                           xFract="0.99255325"
                           y3="3.92442"
                           yFract="0.50534652"
                           z3="5.40989"
                           zFract="0.20821203"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11684"
                           xFract="0.01504546"
                           y3="0.10746"
                           yFract="0.0138376"
                           z3="5.58057"
                           zFract="0.21478105"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02573"
                           xFract="0.26085271"
                           y3="2.16932"
                           yFract="0.27934276"
                           z3="8.16497"
                           zFract="0.31424761"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.89545"
                           xFract="0.24407659"
                           y3="5.7739"
                           yFract="0.74350357"
                           z3="8.25293"
                           zFract="0.31763295"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75845"
                           xFract="0.74151407"
                           y3="2.02448"
                           yFract="0.26069175"
                           z3="8.63877"
                           zFract="0.33248289"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.9439"
                           xFract="0.76539442"
                           y3="6.18715"
                           yFract="0.79671766"
                           z3="9.2417"
                           zFract="0.35568804"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.96143"
                           xFract="0.51011229"
                           y3="3.99885"
                           yFract="0.51493085"
                           z3="8.16343"
                           zFract="0.31418834"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.68617"
                           xFract="0.47466713"
                           y3="0.02326"
                           yFract="0.00299518"
                           z3="8.31382"
                           zFract="0.31997645"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65529"
                           xFract="0.98576966"
                           y3="4.09836"
                           yFract="0.52774473"
                           z3="8.09688"
                           zFract="0.31162701"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.2235"
                           xFract="0.02878004"
                           y3="0.07016"
                           yFract="0.00903448"
                           z3="8.28092"
                           zFract="0.31871021"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08667"
                           xFract="0.26869994"
                           y3="2.38038"
                           yFract="0.3065209"
                           z3="11.11817"
                           zFract="0.42790829"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99444"
                           xFract="0.25682351"
                           y3="6.30133"
                           yFract="0.81142059"
                           z3="10.98444"
                           zFract="0.42276139"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.95563"
                           xFract="0.50936542"
                           y3="4.19245"
                           yFract="0.53986067"
                           z3="10.99627"
                           zFract="0.42321669"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1208"
                           xFract="0.01555538"
                           y3="4.2269"
                           yFract="0.54429679"
                           z3="11.07891"
                           zFract="0.42639728"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99367"
                           xFract="0.25672436"
                           y3="4.19296"
                           yFract="0.53992634"
                           z3="11.35842"
                           zFract="0.43715487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.469">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90628"
                           xFract="0.24547117"
                           y3="3.88089"
                           yFract="0.49974117"
                           z3="6.83652"
                           zFract="0.26311916"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.8981"
                           xFract="0.24441783"
                           y3="0.03036"
                           yFract="0.00390945"
                           z3="6.86734"
                           zFract="0.26430534"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85657"
                           xFract="0.75414896"
                           y3="3.62499"
                           yFract="0.466789"
                           z3="6.83549"
                           zFract="0.26307952"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84106"
                           xFract="0.75215174"
                           y3="7.72914"
                           yFract="0.9952793"
                           z3="7.04617"
                           zFract="0.27118803"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74798"
                           xFract="0.48262639"
                           y3="2.42876"
                           yFract="0.31275078"
                           z3="9.6432"
                           zFract="0.37114069"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77677"
                           xFract="0.48633367"
                           y3="5.89251"
                           yFract="0.75877695"
                           z3="9.66309"
                           zFract="0.3719062"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19152"
                           xFract="0.02466198"
                           y3="2.30089"
                           yFract="0.29628499"
                           z3="9.61395"
                           zFract="0.37001493"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13659"
                           xFract="0.01758866"
                           y3="5.89365"
                           yFract="0.75892374"
                           z3="9.59216"
                           zFract="0.36917629"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94381"
                           xFract="0.2503039"
                           y3="1.97949"
                           yFract="0.2548984"
                           z3="5.4115"
                           zFract="0.208274"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91126"
                           xFract="0.24611244"
                           y3="5.87963"
                           yFract="0.75711839"
                           z3="5.58962"
                           zFract="0.21512936"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.56387"
                           xFract="0.71645806"
                           y3="1.81071"
                           yFract="0.23316464"
                           z3="5.63455"
                           zFract="0.21685859"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.7977"
                           xFract="0.74656829"
                           y3="5.71382"
                           yFract="0.73576708"
                           z3="5.76914"
                           zFract="0.2220386"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85826"
                           xFract="0.49682711"
                           y3="3.8444"
                           yFract="0.49504237"
                           z3="5.63362"
                           zFract="0.2168228"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7608"
                           xFract="0.48427722"
                           y3="7.68973"
                           yFract="0.99020449"
                           z3="5.32936"
                           zFract="0.20511265"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70813"
                           xFract="0.99257385"
                           y3="3.92192"
                           yFract="0.5050246"
                           z3="5.41332"
                           zFract="0.20834405"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.1249"
                           xFract="0.01608334"
                           y3="0.11174"
                           yFract="0.01438873"
                           z3="5.57905"
                           zFract="0.21472255"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.02888"
                           xFract="0.26125834"
                           y3="2.16416"
                           yFract="0.27867831"
                           z3="8.16903"
                           zFract="0.31440387"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.90391"
                           xFract="0.24516598"
                           y3="5.77686"
                           yFract="0.74388473"
                           z3="8.24404"
                           zFract="0.3172908"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.75377"
                           xFract="0.74091143"
                           y3="2.02593"
                           yFract="0.26087847"
                           z3="8.63413"
                           zFract="0.33230431"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.94915"
                           xFract="0.76607046"
                           y3="6.18529"
                           yFract="0.79647815"
                           z3="9.24579"
                           zFract="0.35584545"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.95532"
                           xFract="0.5093255"
                           y3="3.99916"
                           yFract="0.51497077"
                           z3="8.15656"
                           zFract="0.31392393"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69167"
                           xFract="0.47537536"
                           y3="0.0111"
                           yFract="0.00142934"
                           z3="8.3227"
                           zFract="0.32031821"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65642"
                           xFract="0.98591517"
                           y3="4.09492"
                           yFract="0.52730176"
                           z3="8.09767"
                           zFract="0.31165742"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22728"
                           xFract="0.02926679"
                           y3="0.07762"
                           yFract="0.00999511"
                           z3="8.26773"
                           zFract="0.31820257"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0874"
                           xFract="0.26879394"
                           y3="2.38857"
                           yFract="0.30757552"
                           z3="11.11924"
                           zFract="0.42794947"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99953"
                           xFract="0.25747895"
                           y3="6.30132"
                           yFract="0.8114193"
                           z3="10.98648"
                           zFract="0.4228399"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94936"
                           xFract="0.50855804"
                           y3="4.19895"
                           yFract="0.54069767"
                           z3="10.99578"
                           zFract="0.42319783"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1169"
                           xFract="0.01505318"
                           y3="4.22287"
                           yFract="0.54377785"
                           z3="11.0898"
                           zFract="0.42681641"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99485"
                           xFract="0.2568763"
                           y3="4.19215"
                           yFract="0.53982204"
                           z3="11.36065"
                           zFract="0.43724069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s10s13;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.470">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90605"
                           xFract="0.24544155"
                           y3="3.88239"
                           yFract="0.49993433"
                           z3="6.83811"
                           zFract="0.26318036"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89751"
                           xFract="0.24434186"
                           y3="0.02805"
                           yFract="0.00361199"
                           z3="6.86509"
                           zFract="0.26421875"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85521"
                           xFract="0.75397383"
                           y3="3.62515"
                           yFract="0.4668096"
                           z3="6.83609"
                           zFract="0.26310261"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84073"
                           xFract="0.75210925"
                           y3="7.73261"
                           yFract="0.99572613"
                           z3="7.04805"
                           zFract="0.27126038"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74608"
                           xFract="0.48238172"
                           y3="2.42717"
                           yFract="0.31254604"
                           z3="9.64014"
                           zFract="0.37102292"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.77843"
                           xFract="0.48654743"
                           y3="5.88974"
                           yFract="0.75842025"
                           z3="9.66256"
                           zFract="0.3718858"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19187"
                           xFract="0.02470705"
                           y3="2.29974"
                           yFract="0.29613691"
                           z3="9.61106"
                           zFract="0.3699037"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1366"
                           xFract="0.01758995"
                           y3="5.89462"
                           yFract="0.75904865"
                           z3="9.59406"
                           zFract="0.36924942"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94416"
                           xFract="0.25034897"
                           y3="1.98756"
                           yFract="0.25593757"
                           z3="5.41238"
                           zFract="0.20830787"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91084"
                           xFract="0.24605836"
                           y3="5.88034"
                           yFract="0.75720982"
                           z3="5.58484"
                           zFract="0.21494539"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.57237"
                           xFract="0.7175526"
                           y3="1.81305"
                           yFract="0.23346597"
                           z3="5.63872"
                           zFract="0.21701908"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79942"
                           xFract="0.74678977"
                           y3="5.71401"
                           yFract="0.73579155"
                           z3="5.76505"
                           zFract="0.22188118"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85862"
                           xFract="0.49687347"
                           y3="3.84462"
                           yFract="0.49507069"
                           z3="5.6337"
                           zFract="0.21682588"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.75107"
                           xFract="0.48302429"
                           y3="7.69091"
                           yFract="0.99035643"
                           z3="5.33456"
                           zFract="0.20531279"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70833"
                           xFract="0.9925996"
                           y3="3.91871"
                           yFract="0.50461124"
                           z3="5.41675"
                           zFract="0.20847606"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13199"
                           xFract="0.01699632"
                           y3="0.11584"
                           yFract="0.01491669"
                           z3="5.57674"
                           zFract="0.21463364"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03181"
                           xFract="0.26163563"
                           y3="2.15887"
                           yFract="0.27799712"
                           z3="8.17369"
                           zFract="0.31458322"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.91277"
                           xFract="0.24630688"
                           y3="5.77948"
                           yFract="0.7442221"
                           z3="8.23531"
                           zFract="0.31695481"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74927"
                           xFract="0.74033197"
                           y3="2.02741"
                           yFract="0.26106905"
                           z3="8.62959"
                           zFract="0.33212958"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95283"
                           xFract="0.76654434"
                           y3="6.18383"
                           yFract="0.79629014"
                           z3="9.24962"
                           zFract="0.35599286"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94923"
                           xFract="0.5085413"
                           y3="3.99997"
                           yFract="0.51507507"
                           z3="8.15022"
                           zFract="0.31367992"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.69757"
                           xFract="0.47613511"
                           y3="7.76481"
                           yFract="0.99987252"
                           z3="8.33199"
                           zFract="0.32067576"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.65768"
                           xFract="0.98607742"
                           y3="4.09107"
                           yFract="0.526806"
                           z3="8.09875"
                           zFract="0.31169898"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23043"
                           xFract="0.02967241"
                           y3="0.08534"
                           yFract="0.01098921"
                           z3="8.25528"
                           zFract="0.3177234"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08818"
                           xFract="0.26889438"
                           y3="2.39572"
                           yFract="0.30849623"
                           z3="11.11982"
                           zFract="0.4279718"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0048"
                           xFract="0.25815756"
                           y3="6.30095"
                           yFract="0.81137166"
                           z3="10.98822"
                           zFract="0.42290687"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.94327"
                           xFract="0.50777383"
                           y3="4.2053"
                           yFract="0.54151536"
                           z3="10.99533"
                           zFract="0.42318051"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11282"
                           xFract="0.0145278"
                           y3="4.21867"
                           yFract="0.54323701"
                           z3="11.10029"
                           zFract="0.42722014"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99602"
                           xFract="0.25702696"
                           y3="4.19161"
                           yFract="0.5397525"
                           z3="11.36292"
                           zFract="0.43732806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.471">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90585"
                           xFract="0.2454158"
                           y3="3.88401"
                           yFract="0.50014293"
                           z3="6.8396"
                           zFract="0.26323771"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89703"
                           xFract="0.24428005"
                           y3="0.02572"
                           yFract="0.00331196"
                           z3="6.86281"
                           zFract="0.264131"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85376"
                           xFract="0.75378712"
                           y3="3.62543"
                           yFract="0.46684566"
                           z3="6.83666"
                           zFract="0.26312455"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.84037"
                           xFract="0.75206289"
                           y3="7.73607"
                           yFract="0.99617168"
                           z3="7.04995"
                           zFract="0.27133351"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74422"
                           xFract="0.48214221"
                           y3="2.42545"
                           yFract="0.31232455"
                           z3="9.63709"
                           zFract="0.37090553"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7800"
                           xFract="0.48674959"
                           y3="5.88706"
                           yFract="0.75807515"
                           z3="9.66198"
                           zFract="0.37186348"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19217"
                           xFract="0.02474568"
                           y3="2.29854"
                           yFract="0.29598238"
                           z3="9.60824"
                           zFract="0.36979517"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1368"
                           xFract="0.0176157"
                           y3="5.89558"
                           yFract="0.75917227"
                           z3="9.59604"
                           zFract="0.36932563"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94421"
                           xFract="0.2503554"
                           y3="1.99579"
                           yFract="0.25699735"
                           z3="5.41346"
                           zFract="0.20834943"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.91019"
                           xFract="0.24597466"
                           y3="5.8804"
                           yFract="0.75721754"
                           z3="5.57946"
                           zFract="0.21473832"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.58175"
                           xFract="0.71876046"
                           y3="1.81562"
                           yFract="0.2337969"
                           z3="5.64262"
                           zFract="0.21716918"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80129"
                           xFract="0.74703057"
                           y3="5.71432"
                           yFract="0.73583147"
                           z3="5.76065"
                           zFract="0.22171184"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85896"
                           xFract="0.49691725"
                           y3="3.84486"
                           yFract="0.4951016"
                           z3="5.63293"
                           zFract="0.21679624"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.74151"
                           xFract="0.48179325"
                           y3="7.69213"
                           yFract="0.99051353"
                           z3="5.34004"
                           zFract="0.2055237"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70856"
                           xFract="0.99262922"
                           y3="3.91482"
                           yFract="0.50411033"
                           z3="5.42019"
                           zFract="0.20860845"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13809"
                           xFract="0.01778181"
                           y3="0.11974"
                           yFract="0.01541889"
                           z3="5.57363"
                           zFract="0.21451394"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03452"
                           xFract="0.2619846"
                           y3="2.15347"
                           yFract="0.27730176"
                           z3="8.17892"
                           zFract="0.31478451"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.92191"
                           xFract="0.24748384"
                           y3="5.78177"
                           yFract="0.74451698"
                           z3="8.22679"
                           zFract="0.3166269"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74495"
                           xFract="0.73977568"
                           y3="2.02892"
                           yFract="0.26126349"
                           z3="8.62516"
                           zFract="0.33195908"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.9550"
                           xFract="0.76682377"
                           y3="6.18277"
                           yFract="0.79615365"
                           z3="9.25322"
                           zFract="0.35613141"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.94318"
                           xFract="0.50776224"
                           y3="4.00126"
                           yFract="0.51524119"
                           z3="8.14445"
                           zFract="0.31345785"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.70386"
                           xFract="0.47694507"
                           y3="7.75285"
                           yFract="0.99833243"
                           z3="8.34167"
                           zFract="0.32104832"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6591"
                           xFract="0.98626027"
                           y3="4.08684"
                           yFract="0.5262613"
                           z3="8.10015"
                           zFract="0.31175287"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23291"
                           xFract="0.02999176"
                           y3="0.09328"
                           yFract="0.01201164"
                           z3="8.24361"
                           zFract="0.31727425"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0890"
                           xFract="0.26899997"
                           y3="2.40177"
                           yFract="0.30927528"
                           z3="11.11987"
                           zFract="0.42797372"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01018"
                           xFract="0.25885034"
                           y3="6.3002"
                           yFract="0.81127508"
                           z3="10.98967"
                           zFract="0.42296268"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93739"
                           xFract="0.50701666"
                           y3="4.21145"
                           yFract="0.5423073"
                           z3="10.99493"
                           zFract="0.42316512"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10859"
                           xFract="0.01398311"
                           y3="4.21435"
                           yFract="0.54268073"
                           z3="11.11034"
                           zFract="0.42760694"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99717"
                           xFract="0.25717505"
                           y3="4.19137"
                           yFract="0.5397216"
                           z3="11.36523"
                           zFract="0.43741696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.472">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90568"
                           xFract="0.24539391"
                           y3="3.88574"
                           yFract="0.50036571"
                           z3="6.84099"
                           zFract="0.2632912"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89667"
                           xFract="0.24423369"
                           y3="0.02337"
                           yFract="0.00300935"
                           z3="6.86051"
                           zFract="0.26404247"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85222"
                           xFract="0.75358881"
                           y3="3.62583"
                           yFract="0.46689716"
                           z3="6.83723"
                           zFract="0.26314649"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83998"
                           xFract="0.75201267"
                           y3="7.7395"
                           yFract="0.99661336"
                           z3="7.05187"
                           zFract="0.2714074"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74238"
                           xFract="0.48190528"
                           y3="2.42361"
                           yFract="0.31208761"
                           z3="9.63405"
                           zFract="0.37078853"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78149"
                           xFract="0.48694146"
                           y3="5.88447"
                           yFract="0.75774164"
                           z3="9.66136"
                           zFract="0.37183962"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19244"
                           xFract="0.02478045"
                           y3="2.29729"
                           yFract="0.29582142"
                           z3="9.60547"
                           zFract="0.36968856"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13722"
                           xFract="0.01766978"
                           y3="5.89653"
                           yFract="0.7592946"
                           z3="9.59812"
                           zFract="0.36940568"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94395"
                           xFract="0.25032192"
                           y3="2.00414"
                           yFract="0.25807257"
                           z3="5.41474"
                           zFract="0.2083987"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90927"
                           xFract="0.24585619"
                           y3="5.87976"
                           yFract="0.75713513"
                           z3="5.57346"
                           zFract="0.2145074"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.59198"
                           xFract="0.72007778"
                           y3="1.8184"
                           yFract="0.23415488"
                           z3="5.64621"
                           zFract="0.21730735"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80333"
                           xFract="0.74729326"
                           y3="5.71476"
                           yFract="0.73588812"
                           z3="5.75595"
                           zFract="0.22153095"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85928"
                           xFract="0.49695846"
                           y3="3.84513"
                           yFract="0.49513637"
                           z3="5.6313"
                           zFract="0.21673351"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.73214"
                           xFract="0.48058667"
                           y3="7.6934"
                           yFract="0.99067707"
                           z3="5.34578"
                           zFract="0.20574461"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70881"
                           xFract="0.99266141"
                           y3="3.91026"
                           yFract="0.50352314"
                           z3="5.42361"
                           zFract="0.20874008"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14318"
                           xFract="0.01843725"
                           y3="0.12345"
                           yFract="0.01589662"
                           z3="5.56968"
                           zFract="0.21436192"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03704"
                           xFract="0.2623091"
                           y3="2.14797"
                           yFract="0.27659353"
                           z3="8.18469"
                           zFract="0.31500658"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.93127"
                           xFract="0.24868912"
                           y3="5.7837"
                           yFract="0.74476551"
                           z3="8.21849"
                           zFract="0.31630745"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.74083"
                           xFract="0.73924515"
                           y3="2.03045"
                           yFract="0.26146051"
                           z3="8.62084"
                           zFract="0.33179282"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95572"
                           xFract="0.76691648"
                           y3="6.18211"
                           yFract="0.79606866"
                           z3="9.25656"
                           zFract="0.35625996"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.9372"
                           xFract="0.5069922"
                           y3="4.00299"
                           yFract="0.51546396"
                           z3="8.13925"
                           zFract="0.31325772"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71057"
                           xFract="0.47780911"
                           y3="7.74101"
                           yFract="0.9968078"
                           z3="8.35174"
                           zFract="0.32143588"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66068"
                           xFract="0.98646373"
                           y3="4.08225"
                           yFract="0.52567025"
                           z3="8.10188"
                           zFract="0.31181945"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23468"
                           xFract="0.03021968"
                           y3="0.10143"
                           yFract="0.01306111"
                           z3="8.23277"
                           zFract="0.31685705"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08986"
                           xFract="0.26911072"
                           y3="2.40666"
                           yFract="0.30990497"
                           z3="11.11938"
                           zFract="0.42795486"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01564"
                           xFract="0.25955343"
                           y3="6.29908"
                           yFract="0.81113086"
                           z3="10.99081"
                           zFract="0.42300655"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.93174"
                           xFract="0.50628911"
                           y3="4.21732"
                           yFract="0.54306317"
                           z3="10.99457"
                           zFract="0.42315126"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10421"
                           xFract="0.01341909"
                           y3="4.20992"
                           yFract="0.54211028"
                           z3="11.11992"
                           zFract="0.42797565"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9983"
                           xFract="0.25732056"
                           y3="4.19143"
                           yFract="0.53972933"
                           z3="11.3676"
                           zFract="0.43750818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.473">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90556"
                           xFract="0.24537845"
                           y3="3.88758"
                           yFract="0.50060264"
                           z3="6.84228"
                           zFract="0.26334085"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89644"
                           xFract="0.24420407"
                           y3="0.0210"
                           yFract="0.00270416"
                           z3="6.85819"
                           zFract="0.26395318"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.85059"
                           xFract="0.75337892"
                           y3="3.62637"
                           yFract="0.4669667"
                           z3="6.83778"
                           zFract="0.26316766"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83955"
                           xFract="0.7519573"
                           y3="7.74292"
                           yFract="0.99705375"
                           z3="7.05382"
                           zFract="0.27148245"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.74057"
                           xFract="0.4816722"
                           y3="2.42163"
                           yFract="0.31183265"
                           z3="9.63102"
                           zFract="0.37067191"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7829"
                           xFract="0.48712303"
                           y3="5.88197"
                           yFract="0.75741971"
                           z3="9.6607"
                           zFract="0.37181421"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19267"
                           xFract="0.02481006"
                           y3="2.29601"
                           yFract="0.2956566"
                           z3="9.60277"
                           zFract="0.36958465"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13786"
                           xFract="0.0177522"
                           y3="5.89747"
                           yFract="0.75941564"
                           z3="9.6003"
                           zFract="0.36948958"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9434"
                           xFract="0.2502511"
                           y3="2.01262"
                           yFract="0.25916454"
                           z3="5.41622"
                           zFract="0.20845566"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90809"
                           xFract="0.24570424"
                           y3="5.87844"
                           yFract="0.75696515"
                           z3="5.56684"
                           zFract="0.21425262"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.60302"
                           xFract="0.72149939"
                           y3="1.82137"
                           yFract="0.23453733"
                           z3="5.64944"
                           zFract="0.21743167"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80551"
                           xFract="0.74757398"
                           y3="5.71535"
                           yFract="0.7359641"
                           z3="5.75093"
                           zFract="0.22133774"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85959"
                           xFract="0.49699838"
                           y3="3.84542"
                           yFract="0.49517371"
                           z3="5.62878"
                           zFract="0.21663652"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.72302"
                           xFract="0.47941229"
                           y3="7.69477"
                           yFract="0.99085349"
                           z3="5.35177"
                           zFract="0.20597515"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70909"
                           xFract="0.99269747"
                           y3="3.90505"
                           yFract="0.50285225"
                           z3="5.42703"
                           zFract="0.20887171"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14723"
                           xFract="0.01895877"
                           y3="0.12694"
                           yFract="0.01634603"
                           z3="5.56486"
                           zFract="0.21417641"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.03938"
                           xFract="0.26261042"
                           y3="2.14237"
                           yFract="0.27587241"
                           z3="8.19097"
                           zFract="0.31524828"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.94076"
                           xFract="0.24991115"
                           y3="5.7853"
                           yFract="0.74497154"
                           z3="8.21044"
                           zFract="0.31599763"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.73692"
                           xFract="0.73874166"
                           y3="2.0320"
                           yFract="0.2616601"
                           z3="8.61661"
                           zFract="0.33163001"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95507"
                           xFract="0.76683278"
                           y3="6.18184"
                           yFract="0.79603389"
                           z3="9.25968"
                           zFract="0.35638004"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.93131"
                           xFract="0.50623374"
                           y3="4.00512"
                           yFract="0.51573824"
                           z3="8.13463"
                           zFract="0.31307991"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.71768"
                           xFract="0.47872466"
                           y3="7.72934"
                           yFract="0.99530506"
                           z3="8.36222"
                           zFract="0.32183923"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66243"
                           xFract="0.98668907"
                           y3="4.07731"
                           yFract="0.52503412"
                           z3="8.10398"
                           zFract="0.31190027"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23566"
                           xFract="0.03034588"
                           y3="0.10977"
                           yFract="0.01413505"
                           z3="8.2228"
                           zFract="0.31647333"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09078"
                           xFract="0.26922918"
                           y3="2.41034"
                           yFract="0.31037884"
                           z3="11.11835"
                           zFract="0.42791522"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02112"
                           xFract="0.26025908"
                           y3="6.29757"
                           yFract="0.81093641"
                           z3="10.99164"
                           zFract="0.42303849"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92634"
                           xFract="0.50559376"
                           y3="4.22287"
                           yFract="0.54377785"
                           z3="10.99427"
                           zFract="0.42313972"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0997"
                           xFract="0.01283834"
                           y3="4.20543"
                           yFract="0.5415321"
                           z3="11.1290"
                           zFract="0.42832511"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99939"
                           xFract="0.25746092"
                           y3="4.19179"
                           yFract="0.53977568"
                           z3="11.37003"
                           zFract="0.4376017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.474">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90547"
                           xFract="0.24536686"
                           y3="3.88953"
                           yFract="0.50085374"
                           z3="6.84347"
                           zFract="0.26338665"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89633"
                           xFract="0.24418991"
                           y3="0.01861"
                           yFract="0.0023964"
                           z3="6.85584"
                           zFract="0.26386274"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84887"
                           xFract="0.75315743"
                           y3="3.62705"
                           yFract="0.46705426"
                           z3="6.83832"
                           zFract="0.26318844"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83908"
                           xFract="0.75189678"
                           y3="7.74633"
                           yFract="0.99749285"
                           z3="7.0558"
                           zFract="0.27155866"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73879"
                           xFract="0.48144299"
                           y3="2.41953"
                           yFract="0.31156223"
                           z3="9.6280"
                           zFract="0.37055568"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78425"
                           xFract="0.48729687"
                           y3="5.87956"
                           yFract="0.75710938"
                           z3="9.65998"
                           zFract="0.3717865"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19285"
                           xFract="0.02483324"
                           y3="2.29468"
                           yFract="0.29548533"
                           z3="9.60012"
                           zFract="0.36948265"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13871"
                           xFract="0.01786165"
                           y3="5.89839"
                           yFract="0.75953411"
                           z3="9.60258"
                           zFract="0.36957733"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94261"
                           xFract="0.25014937"
                           y3="2.02123"
                           yFract="0.26027325"
                           z3="5.41789"
                           zFract="0.20851993"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90664"
                           xFract="0.24551753"
                           y3="5.87641"
                           yFract="0.75670375"
                           z3="5.55958"
                           zFract="0.2139732"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.61484"
                           xFract="0.72302145"
                           y3="1.8245"
                           yFract="0.23494038"
                           z3="5.65229"
                           zFract="0.21754135"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.80785"
                           xFract="0.7478753"
                           y3="5.71611"
                           yFract="0.73606196"
                           z3="5.74558"
                           zFract="0.22113183"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85991"
                           xFract="0.49703958"
                           y3="3.84575"
                           yFract="0.4952162"
                           z3="5.62536"
                           zFract="0.21650489"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.71416"
                           xFract="0.4782714"
                           y3="7.69626"
                           yFract="0.99104535"
                           z3="5.35799"
                           zFract="0.20621454"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70939"
                           xFract="0.9927361"
                           y3="3.8992"
                           yFract="0.50209895"
                           z3="5.43044"
                           zFract="0.20900295"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15023"
                           xFract="0.01934508"
                           y3="0.13021"
                           yFract="0.01676711"
                           z3="5.55915"
                           zFract="0.21395665"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04154"
                           xFract="0.26288856"
                           y3="2.1367"
                           yFract="0.27514229"
                           z3="8.19771"
                           zFract="0.31550769"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9503"
                           xFract="0.25113961"
                           y3="5.78656"
                           yFract="0.74513379"
                           z3="8.20266"
                           zFract="0.3156982"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.7332"
                           xFract="0.73826264"
                           y3="2.03357"
                           yFract="0.26186227"
                           z3="8.61246"
                           zFract="0.33147029"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95315"
                           xFract="0.76658554"
                           y3="6.18197"
                           yFract="0.79605063"
                           z3="9.26255"
                           zFract="0.3564905"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.92551"
                           xFract="0.50548688"
                           y3="4.00764"
                           yFract="0.51606274"
                           z3="8.13062"
                           zFract="0.31292557"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7252"
                           xFract="0.47969301"
                           y3="7.71791"
                           yFract="0.99383322"
                           z3="8.37305"
                           zFract="0.32225605"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66435"
                           xFract="0.98693631"
                           y3="4.07205"
                           yFract="0.5243568"
                           z3="8.10645"
                           zFract="0.31199534"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23582"
                           xFract="0.03036648"
                           y3="0.11826"
                           yFract="0.01522831"
                           z3="8.21374"
                           zFract="0.31612464"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09174"
                           xFract="0.2693528"
                           y3="2.41278"
                           yFract="0.31069304"
                           z3="11.11675"
                           zFract="0.42785364"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02656"
                           xFract="0.26095959"
                           y3="6.29568"
                           yFract="0.81069304"
                           z3="10.99215"
                           zFract="0.42305812"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.92122"
                           xFract="0.50493446"
                           y3="4.22805"
                           yFract="0.54444487"
                           z3="10.99404"
                           zFract="0.42313086"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09508"
                           xFract="0.01224343"
                           y3="4.20089"
                           yFract="0.54094749"
                           z3="11.13754"
                           zFract="0.42865379"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00043"
                           xFract="0.25759484"
                           y3="4.19248"
                           yFract="0.53986453"
                           z3="11.37251"
                           zFract="0.43769715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.475">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90542"
                           xFract="0.24536043"
                           y3="3.8916"
                           yFract="0.5011203"
                           z3="6.84456"
                           zFract="0.2634286"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89636"
                           xFract="0.24419377"
                           y3="0.0162"
                           yFract="0.00208607"
                           z3="6.85345"
                           zFract="0.26377075"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84705"
                           xFract="0.75292307"
                           y3="3.62787"
                           yFract="0.46715985"
                           z3="6.83884"
                           zFract="0.26320845"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83858"
                           xFract="0.75183239"
                           y3="7.74973"
                           yFract="0.99793067"
                           z3="7.05782"
                           zFract="0.2716364"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73702"
                           xFract="0.48121507"
                           y3="2.41728"
                           yFract="0.3112725"
                           z3="9.62498"
                           zFract="0.37043945"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78552"
                           xFract="0.4874604"
                           y3="5.87723"
                           yFract="0.75680934"
                           z3="9.65921"
                           zFract="0.37175687"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19299"
                           xFract="0.02485127"
                           y3="2.2933"
                           yFract="0.29530763"
                           z3="9.59753"
                           zFract="0.36938297"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.13979"
                           xFract="0.01800072"
                           y3="5.8993"
                           yFract="0.75965129"
                           z3="9.60497"
                           zFract="0.36966932"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94159"
                           xFract="0.25001803"
                           y3="2.02998"
                           yFract="0.26139998"
                           z3="5.41977"
                           zFract="0.20859229"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9049"
                           xFract="0.24529347"
                           y3="5.87369"
                           yFract="0.7563535"
                           z3="5.55171"
                           zFract="0.2136703"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.62737"
                           xFract="0.72463494"
                           y3="1.82777"
                           yFract="0.23536146"
                           z3="5.65471"
                           zFract="0.21763449"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81033"
                           xFract="0.74819465"
                           y3="5.71707"
                           yFract="0.73618558"
                           z3="5.73993"
                           zFract="0.22091438"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86025"
                           xFract="0.49708337"
                           y3="3.84609"
                           yFract="0.49525999"
                           z3="5.62103"
                           zFract="0.21633824"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.7056"
                           xFract="0.47716913"
                           y3="7.69789"
                           yFract="0.99125525"
                           z3="5.36443"
                           zFract="0.2064624"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70968"
                           xFract="0.99277344"
                           y3="3.89276"
                           yFract="0.50126967"
                           z3="5.43387"
                           zFract="0.20913496"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15218"
                           xFract="0.01959618"
                           y3="0.13322"
                           yFract="0.0171547"
                           z3="5.55256"
                           zFract="0.21370302"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04352"
                           xFract="0.26314353"
                           y3="2.13097"
                           yFract="0.27440444"
                           z3="8.20487"
                           zFract="0.31578325"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.95981"
                           xFract="0.25236421"
                           y3="5.7875"
                           yFract="0.74525484"
                           z3="8.19518"
                           zFract="0.31541031"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72967"
                           xFract="0.73780808"
                           y3="2.03516"
                           yFract="0.26206701"
                           z3="8.60837"
                           zFract="0.33131288"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.95007"
                           xFract="0.76618893"
                           y3="6.18249"
                           yFract="0.79611759"
                           z3="9.2652"
                           zFract="0.35659249"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91985"
                           xFract="0.50475804"
                           y3="4.0105"
                           yFract="0.51643102"
                           z3="8.12722"
                           zFract="0.31279472"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.7331"
                           xFract="0.48071029"
                           y3="7.70676"
                           yFract="0.99239743"
                           z3="8.38419"
                           zFract="0.3226848"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66644"
                           xFract="0.98720544"
                           y3="4.06652"
                           yFract="0.5236447"
                           z3="8.1093"
                           zFract="0.31210502"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23511"
                           xFract="0.03027505"
                           y3="0.12686"
                           yFract="0.01633573"
                           z3="8.20561"
                           zFract="0.31581174"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09277"
                           xFract="0.26948544"
                           y3="2.41396"
                           yFract="0.31084499"
                           z3="11.11457"
                           zFract="0.42776974"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0319"
                           xFract="0.26164722"
                           y3="6.29342"
                           yFract="0.81040202"
                           z3="10.99234"
                           zFract="0.42306544"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9164"
                           xFract="0.50431379"
                           y3="4.23281"
                           yFract="0.54505782"
                           z3="10.9939"
                           zFract="0.42312548"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09035"
                           xFract="0.01163435"
                           y3="4.19632"
                           yFract="0.54035901"
                           z3="11.14549"
                           zFract="0.42895977"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00141"
                           xFract="0.25772103"
                           y3="4.19349"
                           yFract="0.53999459"
                           z3="11.37506"
                           zFract="0.43779529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.476">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9054"
                           xFract="0.24535785"
                           y3="3.89378"
                           yFract="0.50140101"
                           z3="6.84556"
                           zFract="0.26346709"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89652"
                           xFract="0.24421438"
                           y3="0.01375"
                           yFract="0.00177058"
                           z3="6.85102"
                           zFract="0.26367723"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84515"
                           xFract="0.75267841"
                           y3="3.62883"
                           yFract="0.46728347"
                           z3="6.83936"
                           zFract="0.26322847"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83804"
                           xFract="0.75176286"
                           y3="7.75313"
                           yFract="0.99836849"
                           z3="7.05988"
                           zFract="0.27171569"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73528"
                           xFract="0.48099101"
                           y3="2.41491"
                           yFract="0.31096732"
                           z3="9.62196"
                           zFract="0.37032322"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78672"
                           xFract="0.48761493"
                           y3="5.87497"
                           yFract="0.75651832"
                           z3="9.65839"
                           zFract="0.37172531"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19309"
                           xFract="0.02486415"
                           y3="2.29187"
                           yFract="0.29512349"
                           z3="9.5950"
                           zFract="0.3692856"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14109"
                           xFract="0.01816812"
                           y3="5.90018"
                           yFract="0.75976461"
                           z3="9.60747"
                           zFract="0.36976554"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.94035"
                           xFract="0.24985835"
                           y3="2.03883"
                           yFract="0.2625396"
                           z3="5.42185"
                           zFract="0.20867234"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.90286"
                           xFract="0.24503078"
                           y3="5.87029"
                           yFract="0.75591568"
                           z3="5.54323"
                           zFract="0.21334393"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.64061"
                           xFract="0.72633985"
                           y3="1.83117"
                           yFract="0.23579927"
                           z3="5.65669"
                           zFract="0.2177107"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81297"
                           xFract="0.7485346"
                           y3="5.71822"
                           yFract="0.73633367"
                           z3="5.73397"
                           zFract="0.220685"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86063"
                           xFract="0.4971323"
                           y3="3.84647"
                           yFract="0.49530892"
                           z3="5.6158"
                           zFract="0.21613695"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.69739"
                           xFract="0.47611193"
                           y3="7.69964"
                           yFract="0.99148059"
                           z3="5.37108"
                           zFract="0.20671834"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70994"
                           xFract="0.99280692"
                           y3="3.88573"
                           yFract="0.50036442"
                           z3="5.43729"
                           zFract="0.20926659"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15312"
                           xFract="0.01971722"
                           y3="0.13597"
                           yFract="0.01750882"
                           z3="5.54511"
                           zFract="0.21341629"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04535"
                           xFract="0.26337918"
                           y3="2.12518"
                           yFract="0.27365886"
                           z3="8.21242"
                           zFract="0.31607383"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.96922"
                           xFract="0.25357594"
                           y3="5.78815"
                           yFract="0.74533854"
                           z3="8.1880"
                           zFract="0.31513397"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72632"
                           xFract="0.7373767"
                           y3="2.03677"
                           yFract="0.26227433"
                           z3="8.60432"
                           zFract="0.33115701"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.94597"
                           xFract="0.76566098"
                           y3="6.1834"
                           yFract="0.79623477"
                           z3="9.26762"
                           zFract="0.35668563"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.91438"
                           xFract="0.50405367"
                           y3="4.01368"
                           yFract="0.51684051"
                           z3="8.12444"
                           zFract="0.31268772"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74135"
                           xFract="0.48177264"
                           y3="7.69599"
                           yFract="0.99101058"
                           z3="8.39559"
                           zFract="0.32312355"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.66872"
                           xFract="0.98749903"
                           y3="4.06076"
                           yFract="0.52290298"
                           z3="8.11256"
                           zFract="0.31223049"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23352"
                           xFract="0.03007031"
                           y3="0.13554"
                           yFract="0.01745345"
                           z3="8.19844"
                           zFract="0.31553578"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09385"
                           xFract="0.26962451"
                           y3="2.41387"
                           yFract="0.3108334"
                           z3="11.11182"
                           zFract="0.4276639"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03706"
                           xFract="0.26231167"
                           y3="6.29078"
                           yFract="0.81006207"
                           z3="10.9922"
                           zFract="0.42306005"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9119"
                           xFract="0.50373432"
                           y3="4.23711"
                           yFract="0.54561153"
                           z3="10.99386"
                           zFract="0.42312394"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08554"
                           xFract="0.01101496"
                           y3="4.19176"
                           yFract="0.53977182"
                           z3="11.15284"
                           zFract="0.42924265"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00234"
                           xFract="0.25784079"
                           y3="4.19483"
                           yFract="0.54016714"
                           z3="11.37768"
                           zFract="0.43789613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.477">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90542"
                           xFract="0.24536043"
                           y3="3.89608"
                           yFract="0.50169719"
                           z3="6.84646"
                           zFract="0.26350173"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89681"
                           xFract="0.24425172"
                           y3="0.01128"
                           yFract="0.00145252"
                           z3="6.84855"
                           zFract="0.26358217"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84314"
                           xFract="0.75241958"
                           y3="3.62995"
                           yFract="0.4674277"
                           z3="6.83986"
                           zFract="0.26324771"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83745"
                           xFract="0.75168688"
                           y3="7.75652"
                           yFract="0.99880502"
                           z3="7.06197"
                           zFract="0.27179613"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73355"
                           xFract="0.48076824"
                           y3="2.41239"
                           yFract="0.31064282"
                           z3="9.61895"
                           zFract="0.37020737"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78786"
                           xFract="0.48776172"
                           y3="5.8728"
                           yFract="0.75623889"
                           z3="9.65752"
                           zFract="0.37169182"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19315"
                           xFract="0.02487187"
                           y3="2.29039"
                           yFract="0.29493291"
                           z3="9.59253"
                           zFract="0.36919054"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14262"
                           xFract="0.01836514"
                           y3="5.90104"
                           yFract="0.75987535"
                           z3="9.6101"
                           zFract="0.36986676"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93893"
                           xFract="0.2496755"
                           y3="2.04778"
                           yFract="0.26369209"
                           z3="5.42415"
                           zFract="0.20876086"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.9005"
                           xFract="0.24472688"
                           y3="5.86621"
                           yFract="0.7553903"
                           z3="5.53414"
                           zFract="0.21299408"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.65453"
                           xFract="0.72813232"
                           y3="1.83467"
                           yFract="0.23624997"
                           z3="5.65817"
                           zFract="0.21776766"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.81576"
                           xFract="0.74889387"
                           y3="5.7196"
                           yFract="0.73651137"
                           z3="5.7277"
                           zFract="0.22044368"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86105"
                           xFract="0.49718638"
                           y3="3.84689"
                           yFract="0.495363"
                           z3="5.60964"
                           zFract="0.21589987"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68953"
                           xFract="0.4750998"
                           y3="7.70154"
                           yFract="0.99172526"
                           z3="5.37794"
                           zFract="0.20698237"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71017"
                           xFract="0.99283654"
                           y3="3.87816"
                           yFract="0.49938963"
                           z3="5.44069"
                           zFract="0.20939744"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15305"
                           xFract="0.01970821"
                           y3="0.13842"
                           yFract="0.01782431"
                           z3="5.53681"
                           zFract="0.21309684"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04702"
                           xFract="0.26359422"
                           y3="2.11934"
                           yFract="0.27290685"
                           z3="8.22029"
                           zFract="0.31637673"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.97844"
                           xFract="0.25476319"
                           y3="5.78853"
                           yFract="0.74538747"
                           z3="8.18112"
                           zFract="0.31486918"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72318"
                           xFract="0.73697237"
                           y3="2.0384"
                           yFract="0.26248423"
                           z3="8.60032"
                           zFract="0.33100306"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.9410"
                           xFract="0.76502099"
                           y3="6.18469"
                           yFract="0.79640089"
                           z3="9.26982"
                           zFract="0.3567703"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90909"
                           xFract="0.50337248"
                           y3="4.01714"
                           yFract="0.51728605"
                           z3="8.12227"
                           zFract="0.3126042"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.74993"
                           xFract="0.48287749"
                           y3="7.68566"
                           yFract="0.98968039"
                           z3="8.40722"
                           zFract="0.32357116"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6712"
                           xFract="0.98781838"
                           y3="4.05481"
                           yFract="0.5221368"
                           z3="8.11623"
                           zFract="0.31237174"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.23104"
                           xFract="0.02975096"
                           y3="0.14429"
                           yFract="0.01858018"
                           z3="8.19223"
                           zFract="0.31529678"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09499"
                           xFract="0.2697713"
                           y3="2.41252"
                           yFract="0.31065956"
                           z3="11.10849"
                           zFract="0.42753574"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04196"
                           xFract="0.26294265"
                           y3="6.28777"
                           yFract="0.80967447"
                           z3="10.99175"
                           zFract="0.42304273"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90771"
                           xFract="0.50319478"
                           y3="4.24087"
                           yFract="0.5460957"
                           z3="10.99394"
                           zFract="0.42312702"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.08068"
                           xFract="0.01038914"
                           y3="4.18726"
                           yFract="0.53919236"
                           z3="11.15952"
                           zFract="0.42949974"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00318"
                           xFract="0.25794896"
                           y3="4.19649"
                           yFract="0.5403809"
                           z3="11.38038"
                           zFract="0.43800005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s8;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.478">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90547"
                           xFract="0.24536686"
                           y3="3.89848"
                           yFract="0.50200623"
                           z3="6.84725"
                           zFract="0.26353213"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89723"
                           xFract="0.2443058"
                           y3="0.00878"
                           yFract="0.0011306"
                           z3="6.84604"
                           zFract="0.26348556"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.84104"
                           xFract="0.75214917"
                           y3="3.63122"
                           yFract="0.46759123"
                           z3="6.84034"
                           zFract="0.26326619"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83683"
                           xFract="0.75160705"
                           y3="7.75992"
                           yFract="0.99924283"
                           z3="7.06411"
                           zFract="0.27187849"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73184"
                           xFract="0.48054804"
                           y3="2.40973"
                           yFract="0.31030029"
                           z3="9.61595"
                           zFract="0.37009191"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78895"
                           xFract="0.48790208"
                           y3="5.8707"
                           yFract="0.75596848"
                           z3="9.65659"
                           zFract="0.37165603"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19317"
                           xFract="0.02487445"
                           y3="2.28885"
                           yFract="0.29473461"
                           z3="9.59013"
                           zFract="0.36909817"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14436"
                           xFract="0.0185892"
                           y3="5.90187"
                           yFract="0.75998223"
                           z3="9.61284"
                           zFract="0.36997221"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93735"
                           xFract="0.24947204"
                           y3="2.05678"
                           yFract="0.26485101"
                           z3="5.42664"
                           zFract="0.2088567"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89782"
                           xFract="0.24438178"
                           y3="5.86146"
                           yFract="0.75477864"
                           z3="5.52449"
                           zFract="0.21262268"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.66907"
                           xFract="0.73000464"
                           y3="1.83825"
                           yFract="0.23671096"
                           z3="5.65914"
                           zFract="0.21780499"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8187"
                           xFract="0.74927245"
                           y3="5.72121"
                           yFract="0.73671869"
                           z3="5.72113"
                           zFract="0.22019082"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86155"
                           xFract="0.49725077"
                           y3="3.84734"
                           yFract="0.49542095"
                           z3="5.60258"
                           zFract="0.21562815"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.68205"
                           xFract="0.4741366"
                           y3="7.70361"
                           yFract="0.99199181"
                           z3="5.38498"
                           zFract="0.20725332"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71037"
                           xFract="0.99286229"
                           y3="3.87006"
                           yFract="0.4983466"
                           z3="5.44406"
                           zFract="0.20952715"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15201"
                           xFract="0.01957429"
                           y3="0.14054"
                           yFract="0.0180973"
                           z3="5.52769"
                           zFract="0.21274584"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04855"
                           xFract="0.26379124"
                           y3="2.11347"
                           yFract="0.27215097"
                           z3="8.22844"
                           zFract="0.3166904"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.98736"
                           xFract="0.25591182"
                           y3="5.78865"
                           yFract="0.74540292"
                           z3="8.17454"
                           zFract="0.31461594"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.72024"
                           xFract="0.73659378"
                           y3="2.04003"
                           yFract="0.26269412"
                           z3="8.59637"
                           zFract="0.33085103"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.93533"
                           xFract="0.76429087"
                           y3="6.18635"
                           yFract="0.79661464"
                           z3="9.2718"
                           zFract="0.3568465"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.90401"
                           xFract="0.50271833"
                           y3="4.02084"
                           yFract="0.5177625"
                           z3="8.12071"
                           zFract="0.31254416"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.75883"
                           xFract="0.48402354"
                           y3="7.67585"
                           yFract="0.98841716"
                           z3="8.41901"
                           zFract="0.32402492"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67389"
                           xFract="0.98816477"
                           y3="4.04873"
                           yFract="0.52135388"
                           z3="8.12033"
                           zFract="0.31252954"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22768"
                           xFract="0.02931829"
                           y3="0.15304"
                           yFract="0.01970692"
                           z3="8.1870"
                           zFract="0.31509549"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09619"
                           xFract="0.26992583"
                           y3="2.40992"
                           yFract="0.31032476"
                           z3="11.10458"
                           zFract="0.42738525"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0465"
                           xFract="0.26352726"
                           y3="6.28441"
                           yFract="0.8092418"
                           z3="10.99098"
                           zFract="0.42301309"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90385"
                           xFract="0.50269773"
                           y3="4.24405"
                           yFract="0.54650519"
                           z3="10.99419"
                           zFract="0.42313664"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07578"
                           xFract="0.00975817"
                           y3="4.18285"
                           yFract="0.53862448"
                           z3="11.16552"
                           zFract="0.42973067"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00395"
                           xFract="0.25804811"
                           y3="4.19847"
                           yFract="0.54063586"
                           z3="11.38314"
                           zFract="0.43810627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.479">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90556"
                           xFract="0.24537845"
                           y3="3.90099"
                           yFract="0.50232944"
                           z3="6.84795"
                           zFract="0.26355907"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89778"
                           xFract="0.24437663"
                           y3="0.00624"
                           yFract="0.00080352"
                           z3="6.84348"
                           zFract="0.26338704"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83885"
                           xFract="0.75186716"
                           y3="3.63265"
                           yFract="0.46777537"
                           z3="6.84081"
                           zFract="0.26328427"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83617"
                           xFract="0.75152206"
                           y3="7.76333"
                           yFract="0.99968194"
                           z3="7.0663"
                           zFract="0.27196278"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.73014"
                           xFract="0.48032914"
                           y3="2.40694"
                           yFract="0.30994102"
                           z3="9.61296"
                           zFract="0.36997683"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.78997"
                           xFract="0.48803343"
                           y3="5.86867"
                           yFract="0.75570707"
                           z3="9.65562"
                           zFract="0.3716187"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19313"
                           xFract="0.0248693"
                           y3="2.28726"
                           yFract="0.29452986"
                           z3="9.58779"
                           zFract="0.36900811"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14631"
                           xFract="0.0188403"
                           y3="5.90267"
                           yFract="0.76008525"
                           z3="9.6157"
                           zFract="0.37008229"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93562"
                           xFract="0.24924927"
                           y3="2.0658"
                           yFract="0.26601252"
                           z3="5.42934"
                           zFract="0.20896061"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89482"
                           xFract="0.24399547"
                           y3="5.85607"
                           yFract="0.75408458"
                           z3="5.51431"
                           zFract="0.21223088"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.6842"
                           xFract="0.73195292"
                           y3="1.84187"
                           yFract="0.23717711"
                           z3="5.65958"
                           zFract="0.21782193"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82178"
                           xFract="0.74966906"
                           y3="5.72306"
                           yFract="0.73695691"
                           z3="5.71429"
                           zFract="0.21992757"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86213"
                           xFract="0.49732545"
                           y3="3.84783"
                           yFract="0.49548405"
                           z3="5.59463"
                           zFract="0.21532218"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.67499"
                           xFract="0.47322748"
                           y3="7.70587"
                           yFract="0.99228283"
                           z3="5.39221"
                           zFract="0.20753158"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71051"
                           xFract="0.99288032"
                           y3="3.86149"
                           yFract="0.49724304"
                           z3="5.44741"
                           zFract="0.20965608"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.15006"
                           xFract="0.01932319"
                           y3="0.14228"
                           yFract="0.01832136"
                           z3="5.51781"
                           zFract="0.21236558"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04992"
                           xFract="0.26396765"
                           y3="2.10756"
                           yFract="0.27138994"
                           z3="8.23679"
                           zFract="0.31701177"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.9959"
                           xFract="0.25701151"
                           y3="5.78857"
                           yFract="0.74539262"
                           z3="8.16829"
                           zFract="0.31437539"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71748"
                           xFract="0.73623838"
                           y3="2.04169"
                           yFract="0.26290788"
                           z3="8.59244"
                           zFract="0.33069978"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92915"
                           xFract="0.76349507"
                           y3="6.18837"
                           yFract="0.79687476"
                           z3="9.27357"
                           zFract="0.35691463"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89919"
                           xFract="0.50209766"
                           y3="4.02473"
                           yFract="0.51826341"
                           z3="8.11974"
                           zFract="0.31250683"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.76802"
                           xFract="0.48520693"
                           y3="7.66666"
                           yFract="0.98723377"
                           z3="8.43094"
                           zFract="0.32448408"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67677"
                           xFract="0.98853563"
                           y3="4.04255"
                           yFract="0.52055809"
                           z3="8.12486"
                           zFract="0.31270389"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.22347"
                           xFract="0.02877617"
                           y3="0.16173"
                           yFract="0.02082593"
                           z3="8.18276"
                           zFract="0.3149323"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09744"
                           xFract="0.27008679"
                           y3="2.40611"
                           yFract="0.30983414"
                           z3="11.10008"
                           zFract="0.42721206"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0506"
                           xFract="0.26405522"
                           y3="6.28072"
                           yFract="0.80876664"
                           z3="10.98988"
                           zFract="0.42297076"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90033"
                           xFract="0.50224446"
                           y3="4.2466"
                           yFract="0.54683355"
                           z3="10.99462"
                           zFract="0.42315319"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07089"
                           xFract="0.00912849"
                           y3="4.17859"
                           yFract="0.53807592"
                           z3="11.1708"
                           zFract="0.42993388"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00462"
                           xFract="0.25813438"
                           y3="4.20075"
                           yFract="0.54092946"
                           z3="11.38597"
                           zFract="0.43821519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a32" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO3O4O4OO3O1O4O3OOO4OO1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;;s9s11;s9s12s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11;s6s8s11s12;s5s6s9s11;s6s12;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s13;s12s14;s9s11s13s14;s12s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.480">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90568"
                           xFract="0.24539391"
                           y3="3.9036"
                           yFract="0.50266553"
                           z3="6.84855"
                           zFract="0.26358217"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89846"
                           xFract="0.24446419"
                           y3="0.00368"
                           yFract="0.00047387"
                           z3="6.84088"
                           zFract="0.26328697"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83656"
                           xFract="0.75157228"
                           y3="3.63424"
                           yFract="0.46798012"
                           z3="6.84127"
                           zFract="0.26330198"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83547"
                           xFract="0.75143192"
                           y3="0.00093"
                           yFract="0.00011976"
                           z3="7.06852"
                           zFract="0.27204822"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72847"
                           xFract="0.48011409"
                           y3="2.4040"
                           yFract="0.30956244"
                           z3="9.60999"
                           zFract="0.36986252"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79094"
                           xFract="0.48815834"
                           y3="5.86671"
                           yFract="0.75545469"
                           z3="9.6546"
                           zFract="0.37157944"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19305"
                           xFract="0.024859"
                           y3="2.2856"
                           yFract="0.2943161"
                           z3="9.58553"
                           zFract="0.36892112"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.14847"
                           xFract="0.01911844"
                           y3="5.90344"
                           yFract="0.7601844"
                           z3="9.61869"
                           zFract="0.37019736"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93378"
                           xFract="0.24901234"
                           y3="2.0748"
                           yFract="0.26717144"
                           z3="5.43223"
                           zFract="0.20907184"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.89147"
                           xFract="0.24356409"
                           y3="5.85007"
                           yFract="0.75331196"
                           z3="5.50364"
                           zFract="0.21182022"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.69982"
                           xFract="0.73396431"
                           y3="1.84554"
                           yFract="0.23764969"
                           z3="5.65946"
                           zFract="0.21781731"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82497"
                           xFract="0.75007984"
                           y3="5.72516"
                           yFract="0.73722733"
                           z3="5.70717"
                           zFract="0.21965354"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8628"
                           xFract="0.49741173"
                           y3="3.84837"
                           yFract="0.49555358"
                           z3="5.58581"
                           zFract="0.21498272"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.66836"
                           xFract="0.47237374"
                           y3="7.70833"
                           yFract="0.9925996"
                           z3="5.39961"
                           zFract="0.20781638"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71058"
                           xFract="0.99288934"
                           y3="3.85248"
                           yFract="0.49608282"
                           z3="5.45075"
                           zFract="0.20978463"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14725"
                           xFract="0.01896134"
                           y3="0.14361"
                           yFract="0.01849262"
                           z3="5.50723"
                           zFract="0.21195839"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05114"
                           xFract="0.26412475"
                           y3="2.10163"
                           yFract="0.27062634"
                           z3="8.24526"
                           zFract="0.31733776"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00395"
                           xFract="0.25804811"
                           y3="5.78831"
                           yFract="0.74535914"
                           z3="8.1624"
                           zFract="0.3141487"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71491"
                           xFract="0.73590744"
                           y3="2.04337"
                           yFract="0.26312421"
                           z3="8.58854"
                           zFract="0.33054968"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92263"
                           xFract="0.76265549"
                           y3="6.19074"
                           yFract="0.79717994"
                           z3="9.27514"
                           zFract="0.35697505"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89463"
                           xFract="0.50151047"
                           y3="4.02877"
                           yFract="0.51878364"
                           z3="8.11936"
                           zFract="0.31249221"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.77747"
                           xFract="0.48642381"
                           y3="7.65816"
                           yFract="0.98613923"
                           z3="8.44294"
                           zFract="0.32494593"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.67983"
                           xFract="0.98892967"
                           y3="4.03631"
                           yFract="0.51975456"
                           z3="8.12981"
                           zFract="0.3128944"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21843"
                           xFract="0.02812717"
                           y3="0.17032"
                           yFract="0.02193206"
                           z3="8.17953"
                           zFract="0.31480799"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.09874"
                           xFract="0.27025419"
                           y3="2.40112"
                           yFract="0.30919158"
                           z3="11.09502"
                           zFract="0.42701731"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05419"
                           xFract="0.2645175"
                           y3="6.27671"
                           yFract="0.80825028"
                           z3="10.98847"
                           zFract="0.42291649"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89717"
                           xFract="0.50183754"
                           y3="4.24845"
                           yFract="0.54707178"
                           z3="10.99526"
                           zFract="0.42317782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06603"
                           xFract="0.00850267"
                           y3="4.1745"
                           yFract="0.53754925"
                           z3="11.17531"
                           zFract="0.43010746"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.0052"
                           xFract="0.25820907"
                           y3="4.20331"
                           yFract="0.54125911"
                           z3="11.38888"
                           zFract="0.43832719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O3O1O4O3O3O1O4O1O1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s7s8s9;s7s10s11;s9s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.481">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90583"
                           xFract="0.24541322"
                           y3="3.9063"
                           yFract="0.50301321"
                           z3="6.84904"
                           zFract="0.26360103"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89925"
                           xFract="0.24456592"
                           y3="0.00109"
                           yFract="0.00014036"
                           z3="6.83824"
                           zFract="0.26318536"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83418"
                           xFract="0.75126581"
                           y3="3.6360"
                           yFract="0.46820675"
                           z3="6.84171"
                           zFract="0.26331891"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83473"
                           xFract="0.75133663"
                           y3="0.00432"
                           yFract="0.00055629"
                           z3="7.07079"
                           zFract="0.27213558"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72683"
                           xFract="0.47990291"
                           y3="2.40093"
                           yFract="0.30916712"
                           z3="9.60704"
                           zFract="0.36974899"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79185"
                           xFract="0.48827552"
                           y3="5.86481"
                           yFract="0.75521002"
                           z3="9.65354"
                           zFract="0.37153865"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19293"
                           xFract="0.02484354"
                           y3="2.28389"
                           yFract="0.29409591"
                           z3="9.58335"
                           zFract="0.36883722"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15083"
                           xFract="0.01942234"
                           y3="5.90417"
                           yFract="0.7602784"
                           z3="9.6218"
                           zFract="0.37031706"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.93186"
                           xFract="0.2487651"
                           y3="2.08372"
                           yFract="0.26832007"
                           z3="5.43532"
                           zFract="0.20919077"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88778"
                           xFract="0.24308893"
                           y3="5.84347"
                           yFract="0.75246208"
                           z3="5.49253"
                           zFract="0.21139262"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.71585"
                           xFract="0.73602848"
                           y3="1.84921"
                           yFract="0.23812228"
                           z3="5.65878"
                           zFract="0.21779114"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.82829"
                           xFract="0.75050735"
                           y3="5.72752"
                           yFract="0.73753123"
                           z3="5.6998"
                           zFract="0.21936989"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86358"
                           xFract="0.49751217"
                           y3="3.84893"
                           yFract="0.49562569"
                           z3="5.57616"
                           zFract="0.21461132"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6622"
                           xFract="0.47158052"
                           y3="7.71101"
                           yFract="0.99294471"
                           z3="5.40715"
                           zFract="0.20810658"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71058"
                           xFract="0.99288934"
                           y3="3.84312"
                           yFract="0.49487754"
                           z3="5.45409"
                           zFract="0.20991317"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.14364"
                           xFract="0.01849648"
                           y3="0.14449"
                           yFract="0.01860594"
                           z3="5.49603"
                           zFract="0.21152733"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05222"
                           xFract="0.26426382"
                           y3="2.09569"
                           yFract="0.26986144"
                           z3="8.25376"
                           zFract="0.3176649"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01142"
                           xFract="0.25901002"
                           y3="5.78791"
                           yFract="0.74530763"
                           z3="8.15687"
                           zFract="0.31393586"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71253"
                           xFract="0.73560097"
                           y3="2.04508"
                           yFract="0.26334441"
                           z3="8.58468"
                           zFract="0.33040111"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.91599"
                           xFract="0.76180046"
                           y3="6.19345"
                           yFract="0.79752891"
                           z3="9.27648"
                           zFract="0.35702663"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.89036"
                           xFract="0.50096062"
                           y3="4.03295"
                           yFract="0.5193219"
                           z3="8.11953"
                           zFract="0.31249875"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.78713"
                           xFract="0.48766772"
                           y3="7.65044"
                           yFract="0.98514512"
                           z3="8.45491"
                           zFract="0.32540662"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.68308"
                           xFract="0.98934817"
                           y3="4.03006"
                           yFract="0.51894975"
                           z3="8.13516"
                           zFract="0.31310031"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.21261"
                           xFract="0.02737773"
                           y3="0.17872"
                           yFract="0.02301373"
                           z3="8.1773"
                           zFract="0.31472216"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10008"
                           xFract="0.27042674"
                           y3="2.39505"
                           yFract="0.30840995"
                           z3="11.08945"
                           zFract="0.42680294"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0572"
                           xFract="0.2649051"
                           y3="6.27241"
                           yFract="0.80769657"
                           z3="10.98675"
                           zFract="0.42285029"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89439"
                           xFract="0.50147956"
                           y3="4.24957"
                           yFract="0.547216"
                           z3="10.99611"
                           zFract="0.42321053"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.06122"
                           xFract="0.00788328"
                           y3="4.17065"
                           yFract="0.53705349"
                           z3="11.17903"
                           zFract="0.43025063"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00567"
                           xFract="0.25826959"
                           y3="4.20615"
                           yFract="0.54162482"
                           z3="11.39184"
                           zFract="0.43844111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a36" order="S"/>
                     <bond atomRefs2="a10 a44" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4O3OO4O3O4O1O3O1O4O3O3O1O4O1O1OO3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s5s9;s5s6s7s8s9;s7s10s11;s9s11;s9s13;s9s10s13;s9s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9s10;s6s9;s5s7s11s12;s6s8s11;s5s6s9s11;s6;s7s8s11;s10;s9s10s13s15;s9s14s16;s11s12s13;s14;s9s11s13s14;s14;s11;s10s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.482">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90602"
                           xFract="0.24543769"
                           y3="3.90909"
                           yFract="0.50337248"
                           z3="6.84943"
                           zFract="0.26361604"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90015"
                           xFract="0.24468181"
                           y3="7.76428"
                           yFract="0.99980427"
                           z3="6.83556"
                           zFract="0.26308222"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.83173"
                           xFract="0.75095032"
                           y3="3.63793"
                           yFract="0.46845528"
                           z3="6.84213"
                           zFract="0.26333508"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83396"
                           xFract="0.75123748"
                           y3="0.00771"
                           yFract="0.00099281"
                           z3="7.0731"
                           zFract="0.27222449"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72521"
                           xFract="0.4796943"
                           y3="2.39772"
                           yFract="0.30875377"
                           z3="9.60414"
                           zFract="0.36963737"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79271"
                           xFract="0.48838626"
                           y3="5.86298"
                           yFract="0.75497437"
                           z3="9.65244"
                           zFract="0.37149631"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19275"
                           xFract="0.02482037"
                           y3="2.28211"
                           yFract="0.2938667"
                           z3="9.58126"
                           zFract="0.36875678"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15336"
                           xFract="0.01974813"
                           y3="5.90485"
                           yFract="0.76036596"
                           z3="9.62502"
                           zFract="0.37044099"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92989"
                           xFract="0.24851142"
                           y3="2.09249"
                           yFract="0.26944938"
                           z3="5.43858"
                           zFract="0.20931623"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.88376"
                           xFract="0.24257127"
                           y3="5.83633"
                           yFract="0.75154266"
                           z3="5.48102"
                           zFract="0.21094964"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.73219"
                           xFract="0.73813258"
                           y3="1.85288"
                           yFract="0.23859486"
                           z3="5.65755"
                           zFract="0.2177438"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83171"
                           xFract="0.75094775"
                           y3="5.73011"
                           yFract="0.73786474"
                           z3="5.69221"
                           zFract="0.21907777"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8645"
                           xFract="0.49763064"
                           y3="3.84952"
                           yFract="0.49570167"
                           z3="5.56575"
                           zFract="0.21421066"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65652"
                           xFract="0.47084911"
                           y3="7.71391"
                           yFract="0.99331814"
                           z3="5.41485"
                           zFract="0.20840293"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.7105"
                           xFract="0.99287903"
                           y3="3.83347"
                           yFract="0.49363491"
                           z3="5.45741"
                           zFract="0.21004095"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13932"
                           xFract="0.0179402"
                           y3="0.1449"
                           yFract="0.01865873"
                           z3="5.48429"
                           zFract="0.21107549"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05318"
                           xFract="0.26438744"
                           y3="2.08977"
                           yFract="0.26909913"
                           z3="8.26219"
                           zFract="0.31798935"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01821"
                           xFract="0.25988436"
                           y3="5.78743"
                           yFract="0.74524582"
                           z3="8.1517"
                           zFract="0.31373689"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.71035"
                           xFract="0.73532025"
                           y3="2.04682"
                           yFract="0.26356847"
                           z3="8.58085"
                           zFract="0.33025371"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.90941"
                           xFract="0.76095315"
                           y3="6.19646"
                           yFract="0.79791651"
                           z3="9.27762"
                           zFract="0.3570705"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8864"
                           xFract="0.50045069"
                           y3="4.03721"
                           yFract="0.51987046"
                           z3="8.12023"
                           zFract="0.31252569"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.79696"
                           xFract="0.48893353"
                           y3="7.64362"
                           yFract="0.98426691"
                           z3="8.46673"
                           zFract="0.32586154"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.6865"
                           xFract="0.98978856"
                           y3="4.02389"
                           yFract="0.51815524"
                           z3="8.14087"
                           zFract="0.31332007"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.20607"
                           xFract="0.02653558"
                           y3="0.18689"
                           yFract="0.02406578"
                           z3="8.17605"
                           zFract="0.31467405"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10142"
                           xFract="0.27059929"
                           y3="2.38796"
                           yFract="0.30749697"
                           z3="11.08338"
                           zFract="0.42656932"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05956"
                           xFract="0.26520899"
                           y3="6.26784"
                           yFract="0.80710809"
                           z3="10.98474"
                           zFract="0.42277293"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.8920"
                           xFract="0.5011718"
                           y3="4.24991"
                           yFract="0.54725978"
                           z3="10.99719"
                           zFract="0.4232521"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05651"
                           xFract="0.00727678"
                           y3="4.16707"
                           yFract="0.5365925"
                           z3="11.18193"
                           zFract="0.43036224"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00602"
                           xFract="0.25831466"
                           y3="4.20922"
                           yFract="0.54202014"
                           z3="11.39486"
                           zFract="0.43855734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.483">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90623"
                           xFract="0.24546473"
                           y3="3.91196"
                           yFract="0.50374205"
                           z3="6.84971"
                           zFract="0.26362681"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90115"
                           xFract="0.24481058"
                           y3="7.76166"
                           yFract="0.99946689"
                           z3="6.83284"
                           zFract="0.26297753"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82919"
                           xFract="0.75062325"
                           y3="3.64002"
                           yFract="0.46872441"
                           z3="6.84253"
                           zFract="0.26335047"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83314"
                           xFract="0.75113189"
                           y3="0.01109"
                           yFract="0.00142806"
                           z3="7.07545"
                           zFract="0.27231493"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72363"
                           xFract="0.47949084"
                           y3="2.39439"
                           yFract="0.30832496"
                           z3="9.60127"
                           zFract="0.36952691"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79352"
                           xFract="0.48849056"
                           y3="5.86122"
                           yFract="0.75474774"
                           z3="9.65131"
                           zFract="0.37145282"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19252"
                           xFract="0.02479075"
                           y3="2.28027"
                           yFract="0.29362976"
                           z3="9.57927"
                           zFract="0.36868019"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15607"
                           xFract="0.02009709"
                           y3="5.90549"
                           yFract="0.76044838"
                           z3="9.62837"
                           zFract="0.37056992"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92791"
                           xFract="0.24825646"
                           y3="2.10105"
                           yFract="0.27055165"
                           z3="5.4420"
                           zFract="0.20944786"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87944"
                           xFract="0.24201499"
                           y3="5.8287"
                           yFract="0.75056015"
                           z3="5.46922"
                           zFract="0.21049549"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.74876"
                           xFract="0.7402663"
                           y3="1.85652"
                           yFract="0.23906359"
                           z3="5.65576"
                           zFract="0.21767491"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83523"
                           xFract="0.75140101"
                           y3="5.73293"
                           yFract="0.73822787"
                           z3="5.68444"
                           zFract="0.21877872"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86558"
                           xFract="0.49776971"
                           y3="3.85012"
                           yFract="0.49577893"
                           z3="5.55462"
                           zFract="0.2137823"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65136"
                           xFract="0.47018466"
                           y3="7.71701"
                           yFract="0.99371732"
                           z3="5.42268"
                           zFract="0.20870429"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71032"
                           xFract="0.99285586"
                           y3="3.82361"
                           yFract="0.49236524"
                           z3="5.46071"
                           zFract="0.21016796"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.13435"
                           xFract="0.01730021"
                           y3="0.14477"
                           yFract="0.01864199"
                           z3="5.4721"
                           zFract="0.21060633"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0540"
                           xFract="0.26449303"
                           y3="2.0839"
                           yFract="0.26834325"
                           z3="8.27044"
                           zFract="0.31830687"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02423"
                           xFract="0.26065956"
                           y3="5.78691"
                           yFract="0.74517886"
                           z3="8.1469"
                           zFract="0.31355215"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70834"
                           xFract="0.73506142"
                           y3="2.04859"
                           yFract="0.26379639"
                           z3="8.57706"
                           zFract="0.33010784"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.90307"
                           xFract="0.76013675"
                           y3="6.19977"
                           yFract="0.79834273"
                           z3="9.27855"
                           zFract="0.35710629"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88278"
                           xFract="0.49998455"
                           y3="4.04151"
                           yFract="0.52042417"
                           z3="8.12143"
                           zFract="0.31257188"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.80692"
                           xFract="0.49021608"
                           y3="7.6378"
                           yFract="0.98351747"
                           z3="8.47833"
                           zFract="0.32630799"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69007"
                           xFract="0.99024827"
                           y3="4.01786"
                           yFract="0.51737876"
                           z3="8.1469"
                           zFract="0.31355215"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19887"
                           xFract="0.02560844"
                           y3="0.19477"
                           yFract="0.02508048"
                           z3="8.17574"
                           zFract="0.31466212"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10276"
                           xFract="0.27077185"
                           y3="2.37995"
                           yFract="0.30646553"
                           z3="11.07686"
                           zFract="0.42631838"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0612"
                           xFract="0.26542018"
                           y3="6.26301"
                           yFract="0.80648613"
                           z3="10.98244"
                           zFract="0.42268441"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88999"
                           xFract="0.50091298"
                           y3="4.24946"
                           yFract="0.54720183"
                           z3="10.99851"
                           zFract="0.4233029"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.05193"
                           xFract="0.00668701"
                           y3="4.1638"
                           yFract="0.53617142"
                           z3="11.18397"
                           zFract="0.43044076"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00626"
                           xFract="0.25834557"
                           y3="4.21251"
                           yFract="0.54244379"
                           z3="11.39793"
                           zFract="0.4386755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.484">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90647"
                           xFract="0.24549563"
                           y3="3.91489"
                           yFract="0.50411934"
                           z3="6.84988"
                           zFract="0.26363335"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90223"
                           xFract="0.24494965"
                           y3="7.75903"
                           yFract="0.99912823"
                           z3="6.8301"
                           zFract="0.26287208"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82659"
                           xFract="0.75028844"
                           y3="3.64227"
                           yFract="0.46901414"
                           z3="6.84291"
                           zFract="0.2633651"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83229"
                           xFract="0.75102243"
                           y3="0.01445"
                           yFract="0.00186072"
                           z3="7.07783"
                           zFract="0.27240653"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72209"
                           xFract="0.47929254"
                           y3="2.39093"
                           yFract="0.30787942"
                           z3="9.59847"
                           zFract="0.36941915"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79428"
                           xFract="0.48858843"
                           y3="5.85951"
                           yFract="0.75452754"
                           z3="9.65016"
                           zFract="0.37140856"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19224"
                           xFract="0.02475469"
                           y3="2.27838"
                           yFract="0.29338639"
                           z3="9.57738"
                           zFract="0.36860745"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.15893"
                           xFract="0.02046537"
                           y3="5.90607"
                           yFract="0.76052306"
                           z3="9.63182"
                           zFract="0.3707027"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92594"
                           xFract="0.24800278"
                           y3="2.10932"
                           yFract="0.27161658"
                           z3="5.44559"
                           zFract="0.20958603"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87486"
                           xFract="0.24142522"
                           y3="5.82062"
                           yFract="0.74951969"
                           z3="5.4572"
                           zFract="0.21003287"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.76549"
                           xFract="0.74242061"
                           y3="1.86013"
                           yFract="0.23952845"
                           z3="5.65344"
                           zFract="0.21758561"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.83885"
                           xFract="0.75186716"
                           y3="5.73596"
                           yFract="0.73861804"
                           z3="5.67652"
                           zFract="0.2184739"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86683"
                           xFract="0.49793067"
                           y3="3.85071"
                           yFract="0.4958549"
                           z3="5.54284"
                           zFract="0.21332892"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64675"
                           xFract="0.46959103"
                           y3="7.7203"
                           yFract="0.99414098"
                           z3="5.43062"
                           zFract="0.20900988"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.71003"
                           xFract="0.99281851"
                           y3="3.81364"
                           yFract="0.49108141"
                           z3="5.4640"
                           zFract="0.21029458"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.12883"
                           xFract="0.0165894"
                           y3="0.14408"
                           yFract="0.01855314"
                           z3="5.45959"
                           zFract="0.21012485"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05471"
                           xFract="0.26458446"
                           y3="2.07808"
                           yFract="0.26759381"
                           z3="8.27841"
                           zFract="0.31861361"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02942"
                           xFract="0.26132787"
                           y3="5.78641"
                           yFract="0.74511448"
                           z3="8.14246"
                           zFract="0.31338126"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70651"
                           xFract="0.73482577"
                           y3="2.05038"
                           yFract="0.26402689"
                           z3="8.57331"
                           zFract="0.32996351"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89718"
                           xFract="0.7593783"
                           y3="6.20333"
                           yFract="0.79880115"
                           z3="9.2793"
                           zFract="0.35713516"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87952"
                           xFract="0.49956476"
                           y3="4.04582"
                           yFract="0.52097917"
                           z3="8.12307"
                           zFract="0.31263499"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.81691"
                           xFract="0.49150249"
                           y3="7.63309"
                           yFract="0.98291097"
                           z3="8.4896"
                           zFract="0.32674174"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69379"
                           xFract="0.99072729"
                           y3="4.01207"
                           yFract="0.51663319"
                           z3="8.15319"
                           zFract="0.31379423"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.19108"
                           xFract="0.02460532"
                           y3="0.20229"
                           yFract="0.02604883"
                           z3="8.17634"
                           zFract="0.31468521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10408"
                           xFract="0.27094182"
                           y3="2.37115"
                           yFract="0.30533235"
                           z3="11.06994"
                           zFract="0.42605205"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06208"
                           xFract="0.26553349"
                           y3="6.25794"
                           yFract="0.80583327"
                           z3="10.97987"
                           zFract="0.4225855"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88837"
                           xFract="0.50070437"
                           y3="4.24817"
                           yFract="0.54703572"
                           z3="11.00006"
                           zFract="0.42336256"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04754"
                           xFract="0.00612171"
                           y3="4.16089"
                           yFract="0.5357967"
                           z3="11.18514"
                           zFract="0.43048579"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00638"
                           xFract="0.25836102"
                           y3="4.21598"
                           yFract="0.54289062"
                           z3="11.40103"
                           zFract="0.43879481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.485">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90674"
                           xFract="0.2455304"
                           y3="3.91788"
                           yFract="0.50450437"
                           z3="6.84994"
                           zFract="0.26363566"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90339"
                           xFract="0.24509902"
                           y3="7.7564"
                           yFract="0.99878956"
                           z3="6.82734"
                           zFract="0.26276585"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82394"
                           xFract="0.7499472"
                           y3="3.64468"
                           yFract="0.46932447"
                           z3="6.84326"
                           zFract="0.26337857"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.83141"
                           xFract="0.75090911"
                           y3="0.01778"
                           yFract="0.00228953"
                           z3="7.08023"
                           zFract="0.2724989"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.72059"
                           xFract="0.47909938"
                           y3="2.38736"
                           yFract="0.30741971"
                           z3="9.59574"
                           zFract="0.36931408"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.7950"
                           xFract="0.48868114"
                           y3="5.85786"
                           yFract="0.75431507"
                           z3="9.64899"
                           zFract="0.37136353"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.1919"
                           xFract="0.02471091"
                           y3="2.27642"
                           yFract="0.293134"
                           z3="9.57562"
                           zFract="0.36853972"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.16193"
                           xFract="0.02085168"
                           y3="5.9066"
                           yFract="0.76059131"
                           z3="9.63537"
                           zFract="0.37083933"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92402"
                           xFract="0.24775554"
                           y3="2.11721"
                           yFract="0.27263257"
                           z3="5.44936"
                           zFract="0.20973113"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.87003"
                           xFract="0.24080327"
                           y3="5.81216"
                           yFract="0.7484303"
                           z3="5.44505"
                           zFract="0.20956525"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.78223"
                           xFract="0.74457622"
                           y3="1.86366"
                           yFract="0.239983"
                           z3="5.65059"
                           zFract="0.21747593"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84253"
                           xFract="0.75234103"
                           y3="5.73918"
                           yFract="0.73903268"
                           z3="5.6685"
                           zFract="0.21816523"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86824"
                           xFract="0.49811224"
                           y3="3.85127"
                           yFract="0.49592701"
                           z3="5.53048"
                           zFract="0.21285322"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64272"
                           xFract="0.46907209"
                           y3="7.72377"
                           yFract="0.99458781"
                           z3="5.43865"
                           zFract="0.20931893"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70961"
                           xFract="0.99276443"
                           y3="3.80365"
                           yFract="0.489795"
                           z3="5.46727"
                           zFract="0.21042044"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.12285"
                           xFract="0.01581936"
                           y3="0.14276"
                           yFract="0.01838317"
                           z3="5.44688"
                           zFract="0.20963568"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0553"
                           xFract="0.26466043"
                           y3="2.07235"
                           yFract="0.26685596"
                           z3="8.2860"
                           zFract="0.31890573"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03372"
                           xFract="0.26188158"
                           y3="5.78597"
                           yFract="0.74505782"
                           z3="8.13839"
                           zFract="0.31322462"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70486"
                           xFract="0.7346133"
                           y3="2.05221"
                           yFract="0.26426254"
                           z3="8.56958"
                           zFract="0.32981996"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89191"
                           xFract="0.75869968"
                           y3="6.20715"
                           yFract="0.79929305"
                           z3="9.27987"
                           zFract="0.3571571"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87666"
                           xFract="0.49919648"
                           y3="4.05009"
                           yFract="0.52152901"
                           z3="8.12509"
                           zFract="0.31271274"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.82687"
                           xFract="0.49278503"
                           y3="7.62958"
                           yFract="0.98245899"
                           z3="8.50047"
                           zFract="0.3271601"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.69765"
                           xFract="0.99122434"
                           y3="4.00657"
                           yFract="0.51592495"
                           z3="8.15972"
                           zFract="0.31404555"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.18277"
                           xFract="0.02353524"
                           y3="0.20942"
                           yFract="0.02696696"
                           z3="8.17781"
                           zFract="0.31474179"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10536"
                           xFract="0.27110665"
                           y3="2.36167"
                           yFract="0.30411162"
                           z3="11.06265"
                           zFract="0.42577148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06215"
                           xFract="0.26554251"
                           y3="6.25268"
                           yFract="0.80515594"
                           z3="10.97705"
                           zFract="0.42247697"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88714"
                           xFract="0.50054598"
                           y3="4.24606"
                           yFract="0.54676402"
                           z3="11.00185"
                           zFract="0.42343145"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04338"
                           xFract="0.00558603"
                           y3="4.15837"
                           yFract="0.5354722"
                           z3="11.18544"
                           zFract="0.43049733"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00637"
                           xFract="0.25835973"
                           y3="4.21959"
                           yFract="0.54335548"
                           z3="11.40416"
                           zFract="0.43891527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.486">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90703"
                           xFract="0.24556775"
                           y3="3.92091"
                           yFract="0.50489454"
                           z3="6.84988"
                           zFract="0.26363335"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9046"
                           xFract="0.24525484"
                           y3="7.75378"
                           yFract="0.99845219"
                           z3="6.82457"
                           zFract="0.26265924"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.82124"
                           xFract="0.74959953"
                           y3="3.64724"
                           yFract="0.46965412"
                           z3="6.84358"
                           zFract="0.26339088"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8305"
                           xFract="0.75079193"
                           y3="0.02107"
                           yFract="0.00271318"
                           z3="7.08266"
                           zFract="0.27259243"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71915"
                           xFract="0.47891396"
                           y3="2.38368"
                           yFract="0.30694584"
                           z3="9.59309"
                           zFract="0.36921209"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79566"
                           xFract="0.48876613"
                           y3="5.85627"
                           yFract="0.75411033"
                           z3="9.64781"
                           zFract="0.37131811"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19151"
                           xFract="0.02466069"
                           y3="2.27441"
                           yFract="0.29287517"
                           z3="9.57398"
                           zFract="0.3684766"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.16505"
                           xFract="0.02125344"
                           y3="5.90707"
                           yFract="0.76065183"
                           z3="9.63901"
                           zFract="0.37097942"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92217"
                           xFract="0.24751732"
                           y3="2.12467"
                           yFract="0.27359319"
                           z3="5.45326"
                           zFract="0.20988123"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.86503"
                           xFract="0.24015942"
                           y3="5.80337"
                           yFract="0.74729841"
                           z3="5.43289"
                           zFract="0.20909724"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.79887"
                           xFract="0.74671895"
                           y3="1.86711"
                           yFract="0.24042726"
                           z3="5.64726"
                           zFract="0.21734776"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84622"
                           xFract="0.75281619"
                           y3="5.74258"
                           yFract="0.7394705"
                           z3="5.66042"
                           zFract="0.21785426"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.86983"
                           xFract="0.49831698"
                           y3="3.85182"
                           yFract="0.49599784"
                           z3="5.51765"
                           zFract="0.21235943"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6393"
                           xFract="0.46863169"
                           y3="7.72742"
                           yFract="0.99505782"
                           z3="5.44676"
                           zFract="0.20963106"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70905"
                           xFract="0.99269232"
                           y3="3.79375"
                           yFract="0.48852018"
                           z3="5.47054"
                           zFract="0.21054629"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.11652"
                           xFract="0.01500425"
                           y3="0.14078"
                           yFract="0.0181282"
                           z3="5.43409"
                           zFract="0.20914343"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05577"
                           xFract="0.26472096"
                           y3="2.06669"
                           yFract="0.26612712"
                           z3="8.2931"
                           zFract="0.31917899"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03708"
                           xFract="0.26231425"
                           y3="5.78566"
                           yFract="0.7450179"
                           z3="8.13468"
                           zFract="0.31308183"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70337"
                           xFract="0.73442144"
                           y3="2.05407"
                           yFract="0.26450205"
                           z3="8.56588"
                           zFract="0.32967755"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88739"
                           xFract="0.75811764"
                           y3="6.21117"
                           yFract="0.79981071"
                           z3="9.28028"
                           zFract="0.35717288"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87421"
                           xFract="0.49888099"
                           y3="4.05426"
                           yFract="0.52206598"
                           z3="8.12744"
                           zFract="0.31280318"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.83673"
                           xFract="0.4940547"
                           y3="7.62734"
                           yFract="0.98217054"
                           z3="8.51084"
                           zFract="0.32755921"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70161"
                           xFract="0.99173427"
                           y3="4.00144"
                           yFract="0.51526436"
                           z3="8.16641"
                           zFract="0.31430303"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.17404"
                           xFract="0.02241108"
                           y3="0.21608"
                           yFract="0.02782456"
                           z3="8.18007"
                           zFract="0.31482877"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1066"
                           xFract="0.27126632"
                           y3="2.3516"
                           yFract="0.30281491"
                           z3="11.05507"
                           zFract="0.42547974"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06137"
                           xFract="0.26544207"
                           y3="6.24723"
                           yFract="0.80445415"
                           z3="10.97401"
                           zFract="0.42235996"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88631"
                           xFract="0.5004391"
                           y3="4.24315"
                           yFract="0.5463893"
                           z3="11.00387"
                           zFract="0.42350919"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03954"
                           xFract="0.00509156"
                           y3="4.15629"
                           yFract="0.53520436"
                           z3="11.18484"
                           zFract="0.43047424"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00623"
                           xFract="0.2583417"
                           y3="4.22331"
                           yFract="0.54383451"
                           z3="11.40729"
                           zFract="0.43903574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.487">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90733"
                           xFract="0.24560638"
                           y3="3.92396"
                           yFract="0.50528729"
                           z3="6.84972"
                           zFract="0.2636272"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90585"
                           xFract="0.2454158"
                           y3="7.75118"
                           yFract="0.99811739"
                           z3="6.8218"
                           zFract="0.26255263"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81851"
                           xFract="0.74924798"
                           y3="3.64994"
                           yFract="0.4700018"
                           z3="6.84387"
                           zFract="0.26340205"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82957"
                           xFract="0.75067218"
                           y3="0.02432"
                           yFract="0.00313168"
                           z3="7.08509"
                           zFract="0.27268595"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71777"
                           xFract="0.47873625"
                           y3="2.3799"
                           yFract="0.30645909"
                           z3="9.59053"
                           zFract="0.36911356"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79628"
                           xFract="0.48884597"
                           y3="5.85473"
                           yFract="0.75391202"
                           z3="9.64663"
                           zFract="0.3712727"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19107"
                           xFract="0.02460403"
                           y3="2.27235"
                           yFract="0.2926099"
                           z3="9.57248"
                           zFract="0.36841886"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.16827"
                           xFract="0.02166808"
                           y3="5.90747"
                           yFract="0.76070334"
                           z3="9.64273"
                           zFract="0.3711226"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92042"
                           xFract="0.24729197"
                           y3="2.13162"
                           yFract="0.27448814"
                           z3="5.4573"
                           zFract="0.21003672"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8599"
                           xFract="0.23949883"
                           y3="5.79435"
                           yFract="0.74613691"
                           z3="5.42083"
                           zFract="0.20863309"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.81525"
                           xFract="0.7488282"
                           y3="1.87047"
                           yFract="0.24085992"
                           z3="5.64345"
                           zFract="0.21720113"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.84992"
                           xFract="0.75329264"
                           y3="5.74614"
                           yFract="0.73992892"
                           z3="5.65235"
                           zFract="0.21754366"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87163"
                           xFract="0.49854877"
                           y3="3.85236"
                           yFract="0.49606737"
                           z3="5.50445"
                           zFract="0.21185139"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63651"
                           xFract="0.46827243"
                           y3="7.73121"
                           yFract="0.99554585"
                           z3="5.4549"
                           zFract="0.20994435"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70836"
                           xFract="0.99260347"
                           y3="3.78399"
                           yFract="0.48726339"
                           z3="5.47379"
                           zFract="0.21067137"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10993"
                           xFract="0.01415566"
                           y3="0.1381"
                           yFract="0.0177831"
                           z3="5.42134"
                           zFract="0.20865271"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05612"
                           xFract="0.26476603"
                           y3="2.06113"
                           yFract="0.26541116"
                           z3="8.2996"
                           zFract="0.31942916"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03946"
                           xFract="0.26262072"
                           y3="5.78552"
                           yFract="0.74499987"
                           z3="8.13134"
                           zFract="0.31295328"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70205"
                           xFract="0.73425146"
                           y3="2.05596"
                           yFract="0.26474542"
                           z3="8.5622"
                           zFract="0.32953592"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88379"
                           xFract="0.75765407"
                           y3="6.21538"
                           yFract="0.80035283"
                           z3="9.28055"
                           zFract="0.35718327"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8722"
                           xFract="0.49862216"
                           y3="4.05827"
                           yFract="0.52258235"
                           z3="8.13005"
                           zFract="0.31290364"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.84642"
                           xFract="0.49530248"
                           y3="7.62645"
                           yFract="0.98205594"
                           z3="8.52064"
                           zFract="0.32793639"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70565"
                           xFract="0.9922545"
                           y3="3.99676"
                           yFract="0.51466172"
                           z3="8.17318"
                           zFract="0.31456359"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.16497"
                           xFract="0.02124314"
                           y3="0.22221"
                           yFract="0.02861392"
                           z3="8.18306"
                           zFract="0.31494385"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10778"
                           xFract="0.27141827"
                           y3="2.34104"
                           yFract="0.3014551"
                           z3="11.04722"
                           zFract="0.42517762"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05972"
                           xFract="0.2652296"
                           y3="6.24165"
                           yFract="0.80373561"
                           z3="10.97075"
                           zFract="0.4222345"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88586"
                           xFract="0.50038116"
                           y3="4.23944"
                           yFract="0.54591156"
                           z3="11.0061"
                           zFract="0.42359502"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03604"
                           xFract="0.00464086"
                           y3="4.15469"
                           yFract="0.53499833"
                           z3="11.18337"
                           zFract="0.43041766"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00596"
                           xFract="0.25830694"
                           y3="4.22711"
                           yFract="0.54432383"
                           z3="11.41042"
                           zFract="0.4391562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.488">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90765"
                           xFract="0.24564758"
                           y3="3.92703"
                           yFract="0.50568261"
                           z3="6.84944"
                           zFract="0.26361642"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90713"
                           xFract="0.24558062"
                           y3="7.74861"
                           yFract="0.99778645"
                           z3="6.81904"
                           zFract="0.26244641"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81576"
                           xFract="0.74889387"
                           y3="3.65278"
                           yFract="0.47036751"
                           z3="6.84413"
                           zFract="0.26341205"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82862"
                           xFract="0.75054985"
                           y3="0.02752"
                           yFract="0.00354374"
                           z3="7.08753"
                           zFract="0.27277986"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71645"
                           xFract="0.47856628"
                           y3="2.37604"
                           yFract="0.30596204"
                           z3="9.58809"
                           zFract="0.36901965"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79686"
                           xFract="0.48892065"
                           y3="5.85324"
                           yFract="0.75372016"
                           z3="9.64545"
                           zFract="0.37122728"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19057"
                           xFract="0.02453965"
                           y3="2.27023"
                           yFract="0.29233691"
                           z3="9.57113"
                           zFract="0.36836691"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.17157"
                           xFract="0.02209302"
                           y3="5.90782"
                           yFract="0.76074841"
                           z3="9.64653"
                           zFract="0.37126885"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9188"
                           xFract="0.24708337"
                           y3="2.13801"
                           yFract="0.27531098"
                           z3="5.46143"
                           zFract="0.21019567"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.85471"
                           xFract="0.23883051"
                           y3="5.78516"
                           yFract="0.74495351"
                           z3="5.40897"
                           zFract="0.20817663"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.83127"
                           xFract="0.75089109"
                           y3="1.87371"
                           yFract="0.24127714"
                           z3="5.63922"
                           zFract="0.21703833"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85357"
                           xFract="0.75376265"
                           y3="5.74982"
                           yFract="0.74040279"
                           z3="5.64434"
                           zFract="0.21723538"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87362"
                           xFract="0.49880502"
                           y3="3.85288"
                           yFract="0.49613433"
                           z3="5.49101"
                           zFract="0.21133412"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63435"
                           xFract="0.46799428"
                           y3="7.73514"
                           yFract="0.99605192"
                           z3="5.46304"
                           zFract="0.21025763"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70754"
                           xFract="0.99249788"
                           y3="3.77447"
                           yFract="0.4860375"
                           z3="5.47705"
                           zFract="0.21079684"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.10317"
                           xFract="0.01328517"
                           y3="0.13467"
                           yFract="0.01734142"
                           z3="5.40878"
                           zFract="0.20816931"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05633"
                           xFract="0.26479307"
                           y3="2.05569"
                           yFract="0.26471065"
                           z3="8.30542"
                           zFract="0.31965315"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04084"
                           xFract="0.26279842"
                           y3="5.78558"
                           yFract="0.7450076"
                           z3="8.12835"
                           zFract="0.31283821"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.70088"
                           xFract="0.7341008"
                           y3="2.05786"
                           yFract="0.26499008"
                           z3="8.55853"
                           zFract="0.32939467"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88121"
                           xFract="0.75732185"
                           y3="6.21973"
                           yFract="0.80091298"
                           z3="9.28067"
                           zFract="0.35718789"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87065"
                           xFract="0.49842257"
                           y3="4.06207"
                           yFract="0.52307167"
                           z3="8.13285"
                           zFract="0.3130114"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.85584"
                           xFract="0.49651549"
                           y3="7.62693"
                           yFract="0.98211775"
                           z3="8.52982"
                           zFract="0.3282897"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.70974"
                           xFract="0.99278117"
                           y3="3.99261"
                           yFract="0.51412733"
                           z3="8.17997"
                           zFract="0.31482492"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.15566"
                           xFract="0.0200443"
                           y3="0.22777"
                           yFract="0.02932988"
                           z3="8.18671"
                           zFract="0.31508433"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10887"
                           xFract="0.27155863"
                           y3="2.33012"
                           yFract="0.30004893"
                           z3="11.03919"
                           zFract="0.42486857"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05718"
                           xFract="0.26490252"
                           y3="6.23598"
                           yFract="0.80300549"
                           z3="10.96732"
                           zFract="0.42210248"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88579"
                           xFract="0.50037214"
                           y3="4.23497"
                           yFract="0.54533596"
                           z3="11.00848"
                           zFract="0.42368662"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03293"
                           xFract="0.00424039"
                           y3="4.15359"
                           yFract="0.53485668"
                           z3="11.18104"
                           zFract="0.43032799"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00557"
                           xFract="0.25825672"
                           y3="4.23094"
                           yFract="0.54481702"
                           z3="11.41354"
                           zFract="0.43927628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.489">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90798"
                           xFract="0.24569008"
                           y3="3.9301"
                           yFract="0.50607793"
                           z3="6.84905"
                           zFract="0.26360141"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90842"
                           xFract="0.24574674"
                           y3="7.74608"
                           yFract="0.99746066"
                           z3="6.81629"
                           zFract="0.26234057"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.8130"
                           xFract="0.74853846"
                           y3="3.65574"
                           yFract="0.47074867"
                           z3="6.84434"
                           zFract="0.26342014"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82765"
                           xFract="0.75042494"
                           y3="0.03067"
                           yFract="0.00394937"
                           z3="7.08997"
                           zFract="0.27287377"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71521"
                           xFract="0.4784066"
                           y3="2.3721"
                           yFract="0.30545469"
                           z3="9.58576"
                           zFract="0.36892998"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79741"
                           xFract="0.48899148"
                           y3="5.85179"
                           yFract="0.75353344"
                           z3="9.6443"
                           zFract="0.37118302"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.19002"
                           xFract="0.02446882"
                           y3="2.26807"
                           yFract="0.29205877"
                           z3="9.56993"
                           zFract="0.36832072"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.17494"
                           xFract="0.02252698"
                           y3="5.90809"
                           yFract="0.76078318"
                           z3="9.65039"
                           zFract="0.37141741"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91734"
                           xFract="0.24689536"
                           y3="2.14377"
                           yFract="0.27605269"
                           z3="5.46565"
                           zFract="0.21035809"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84949"
                           xFract="0.23815834"
                           y3="5.77586"
                           yFract="0.74375596"
                           z3="5.3974"
                           zFract="0.20773133"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.84682"
                           xFract="0.75289346"
                           y3="1.87681"
                           yFract="0.24167632"
                           z3="5.63461"
                           zFract="0.2168609"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.85715"
                           xFract="0.75422365"
                           y3="5.7536"
                           yFract="0.74088954"
                           z3="5.63644"
                           zFract="0.21693133"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87583"
                           xFract="0.4990896"
                           y3="3.85336"
                           yFract="0.49619614"
                           z3="5.47745"
                           zFract="0.21081224"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63283"
                           xFract="0.46779855"
                           y3="7.73918"
                           yFract="0.99657215"
                           z3="5.47117"
                           zFract="0.21057054"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70659"
                           xFract="0.99237554"
                           y3="3.76527"
                           yFract="0.48485282"
                           z3="5.48033"
                           zFract="0.21092308"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.09633"
                           xFract="0.01240439"
                           y3="0.1305"
                           yFract="0.01680445"
                           z3="5.39651"
                           zFract="0.20769707"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05638"
                           xFract="0.26479951"
                           y3="2.05038"
                           yFract="0.26402689"
                           z3="8.31044"
                           zFract="0.31984636"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04121"
                           xFract="0.26284607"
                           y3="5.78591"
                           yFract="0.74505009"
                           z3="8.12571"
                           zFract="0.3127366"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69986"
                           xFract="0.73396946"
                           y3="2.0598"
                           yFract="0.2652399"
                           z3="8.55487"
                           zFract="0.32925381"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.87973"
                           xFract="0.75713127"
                           y3="6.22418"
                           yFract="0.801486"
                           z3="9.28065"
                           zFract="0.35718712"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86955"
                           xFract="0.49828092"
                           y3="4.06563"
                           yFract="0.52353009"
                           z3="8.13579"
                           zFract="0.31312455"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.86494"
                           xFract="0.4976873"
                           y3="7.62881"
                           yFract="0.98235983"
                           z3="8.53834"
                           zFract="0.32861761"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71387"
                           xFract="0.99331299"
                           y3="3.98905"
                           yFract="0.51366891"
                           z3="8.18669"
                           zFract="0.31508356"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.14623"
                           xFract="0.01883"
                           y3="0.2327"
                           yFract="0.02996472"
                           z3="8.19094"
                           zFract="0.31524713"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.10987"
                           xFract="0.2716874"
                           y3="2.31895"
                           yFract="0.29861057"
                           z3="11.03105"
                           zFract="0.42455528"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05377"
                           xFract="0.26446342"
                           y3="6.23025"
                           yFract="0.80226764"
                           z3="10.96373"
                           zFract="0.42196431"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88608"
                           xFract="0.50040949"
                           y3="4.22979"
                           yFract="0.54466893"
                           z3="11.01101"
                           zFract="0.42378399"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03022"
                           xFract="0.00389142"
                           y3="4.1530"
                           yFract="0.53478071"
                           z3="11.17786"
                           zFract="0.4302056"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00506"
                           xFract="0.25819104"
                           y3="4.23478"
                           yFract="0.54531149"
                           z3="11.41663"
                           zFract="0.43939521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.490">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90831"
                           xFract="0.24573257"
                           y3="3.93315"
                           yFract="0.50647068"
                           z3="6.84854"
                           zFract="0.26358178"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.90971"
                           xFract="0.24591285"
                           y3="7.7436"
                           yFract="0.99714131"
                           z3="6.81357"
                           zFract="0.26223588"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.81025"
                           xFract="0.74818435"
                           y3="3.65882"
                           yFract="0.47114528"
                           z3="6.84451"
                           zFract="0.26342668"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82667"
                           xFract="0.75029875"
                           y3="0.03375"
                           yFract="0.00434598"
                           z3="7.0924"
                           zFract="0.27296729"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71404"
                           xFract="0.47825594"
                           y3="2.36809"
                           yFract="0.30493832"
                           z3="9.58356"
                           zFract="0.3688453"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79791"
                           xFract="0.48905586"
                           y3="5.8504"
                           yFract="0.75335445"
                           z3="9.64316"
                           zFract="0.37113915"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18941"
                           xFract="0.02439028"
                           y3="2.26587"
                           yFract="0.29177548"
                           z3="9.56888"
                           zFract="0.36828031"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.17836"
                           xFract="0.02296737"
                           y3="5.90829"
                           yFract="0.76080893"
                           z3="9.65429"
                           zFract="0.37156751"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91606"
                           xFract="0.24673054"
                           y3="2.14888"
                           yFract="0.27671071"
                           z3="5.46995"
                           zFract="0.21052358"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.84431"
                           xFract="0.23749131"
                           y3="5.76652"
                           yFract="0.74255325"
                           z3="5.38622"
                           zFract="0.20730104"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.86178"
                           xFract="0.75481985"
                           y3="1.87979"
                           yFract="0.24206006"
                           z3="5.62971"
                           zFract="0.21667231"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86061"
                           xFract="0.75466919"
                           y3="5.75747"
                           yFract="0.74138788"
                           z3="5.6287"
                           zFract="0.21663344"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87823"
                           xFract="0.49939865"
                           y3="3.85383"
                           yFract="0.49625666"
                           z3="5.46389"
                           zFract="0.21029035"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63196"
                           xFract="0.46768652"
                           y3="7.74332"
                           yFract="0.99710526"
                           z3="5.47927"
                           zFract="0.21088228"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70551"
                           xFract="0.99223647"
                           y3="3.75644"
                           yFract="0.48371578"
                           z3="5.48366"
                           zFract="0.21105124"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08952"
                           xFract="0.01152747"
                           y3="0.12559"
                           yFract="0.01617219"
                           z3="5.38468"
                           zFract="0.20724177"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05628"
                           xFract="0.26478663"
                           y3="2.04522"
                           yFract="0.26336244"
                           z3="8.3146"
                           zFract="0.32000647"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.04059"
                           xFract="0.26276623"
                           y3="5.78655"
                           yFract="0.7451325"
                           z3="8.1234"
                           zFract="0.31264769"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.6990"
                           xFract="0.73385871"
                           y3="2.06178"
                           yFract="0.26549486"
                           z3="8.55121"
                           zFract="0.32911294"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.8794"
                           xFract="0.75708877"
                           y3="6.2287"
                           yFract="0.80206804"
                           z3="9.28051"
                           zFract="0.35718173"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86892"
                           xFract="0.4981998"
                           y3="4.06892"
                           yFract="0.52395375"
                           z3="8.13882"
                           zFract="0.31324117"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.87364"
                           xFract="0.49880759"
                           y3="7.63206"
                           yFract="0.98277834"
                           z3="8.54618"
                           zFract="0.32891935"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.71801"
                           xFract="0.99384609"
                           y3="3.98611"
                           yFract="0.51329032"
                           z3="8.1933"
                           zFract="0.31533796"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.13678"
                           xFract="0.01761312"
                           y3="0.23694"
                           yFract="0.0305107"
                           z3="8.19566"
                           zFract="0.31542879"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11076"
                           xFract="0.271802"
                           y3="2.30762"
                           yFract="0.29715161"
                           z3="11.02285"
                           zFract="0.42423968"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04949"
                           xFract="0.26391228"
                           y3="6.22451"
                           yFract="0.8015285"
                           z3="10.96002"
                           zFract="0.42182153"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88669"
                           xFract="0.50048804"
                           y3="4.22396"
                           yFract="0.54391821"
                           z3="11.01365"
                           zFract="0.4238856"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02793"
                           xFract="0.00359654"
                           y3="4.15293"
                           yFract="0.53477169"
                           z3="11.17388"
                           zFract="0.43005242"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00442"
                           xFract="0.25810863"
                           y3="4.23859"
                           yFract="0.54580211"
                           z3="11.41967"
                           zFract="0.43951221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.491">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90865"
                           xFract="0.24577635"
                           y3="3.93618"
                           yFract="0.50686085"
                           z3="6.84794"
                           zFract="0.26355869"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91098"
                           xFract="0.24607639"
                           y3="7.74117"
                           yFract="0.9968284"
                           z3="6.81089"
                           zFract="0.26213273"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80752"
                           xFract="0.74783281"
                           y3="3.66199"
                           yFract="0.47155348"
                           z3="6.84463"
                           zFract="0.2634313"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82568"
                           xFract="0.75017126"
                           y3="0.03676"
                           yFract="0.00473358"
                           z3="7.09482"
                           zFract="0.27306043"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71296"
                           xFract="0.47811687"
                           y3="2.36402"
                           yFract="0.30441423"
                           z3="9.58149"
                           zFract="0.36876564"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79838"
                           xFract="0.48911638"
                           y3="5.84904"
                           yFract="0.75317932"
                           z3="9.64206"
                           zFract="0.37109681"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18876"
                           xFract="0.02430657"
                           y3="2.26362"
                           yFract="0.29148575"
                           z3="9.56799"
                           zFract="0.36824606"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.1818"
                           xFract="0.02341034"
                           y3="5.90843"
                           yFract="0.76082696"
                           z3="9.65823"
                           zFract="0.37171915"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91497"
                           xFract="0.24659018"
                           y3="2.15329"
                           yFract="0.27727858"
                           z3="5.4743"
                           zFract="0.210691"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.83923"
                           xFract="0.23683716"
                           y3="5.75719"
                           yFract="0.74135182"
                           z3="5.37552"
                           zFract="0.20688923"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.87603"
                           xFract="0.75665482"
                           y3="1.88266"
                           yFract="0.24242963"
                           z3="5.62459"
                           zFract="0.21647526"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86393"
                           xFract="0.75509671"
                           y3="5.76139"
                           yFract="0.74189266"
                           z3="5.62117"
                           zFract="0.21634363"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88083"
                           xFract="0.49973345"
                           y3="3.85426"
                           yFract="0.49631203"
                           z3="5.45043"
                           zFract="0.20977231"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63171"
                           xFract="0.46765433"
                           y3="7.74751"
                           yFract="0.9976448"
                           z3="5.48731"
                           zFract="0.21119172"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70429"
                           xFract="0.99207937"
                           y3="3.7481"
                           yFract="0.48264184"
                           z3="5.48703"
                           zFract="0.21118094"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.08284"
                           xFract="0.01066728"
                           y3="0.11993"
                           yFract="0.01544335"
                           z3="5.37338"
                           zFract="0.20680686"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05603"
                           xFract="0.26475444"
                           y3="2.04022"
                           yFract="0.26271859"
                           z3="8.31779"
                           zFract="0.32012924"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.0390"
                           xFract="0.26256149"
                           y3="5.78751"
                           yFract="0.74525612"
                           z3="8.12142"
                           zFract="0.31257149"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69827"
                           xFract="0.73376471"
                           y3="2.06383"
                           yFract="0.26575884"
                           z3="8.54752"
                           zFract="0.32897093"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88022"
                           xFract="0.75719437"
                           y3="6.23324"
                           yFract="0.80265266"
                           z3="9.28027"
                           zFract="0.35717249"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86876"
                           xFract="0.4981792"
                           y3="4.07193"
                           yFract="0.52434134"
                           z3="8.14188"
                           zFract="0.31335894"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.88191"
                           xFract="0.49987252"
                           y3="7.63668"
                           yFract="0.98337325"
                           z3="8.55332"
                           zFract="0.32919415"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72215"
                           xFract="0.9943792"
                           y3="3.98384"
                           yFract="0.51299802"
                           z3="8.19974"
                           zFract="0.31558582"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.12743"
                           xFract="0.01640913"
                           y3="0.24046"
                           yFract="0.03096397"
                           z3="8.20079"
                           zFract="0.31562623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11153"
                           xFract="0.27190116"
                           y3="2.29623"
                           yFract="0.29568493"
                           z3="11.01467"
                           zFract="0.42392486"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.0444"
                           xFract="0.26325684"
                           y3="6.2188"
                           yFract="0.80079322"
                           z3="10.95622"
                           zFract="0.42167527"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88763"
                           xFract="0.50060908"
                           y3="4.21752"
                           yFract="0.54308893"
                           z3="11.01636"
                           zFract="0.4239899"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02608"
                           xFract="0.00335831"
                           y3="4.15337"
                           yFract="0.53482835"
                           z3="11.16912"
                           zFract="0.42986922"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00367"
                           xFract="0.25801205"
                           y3="4.24234"
                           yFract="0.54628499"
                           z3="11.42267"
                           zFract="0.43962767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.492">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90898"
                           xFract="0.24581885"
                           y3="3.93917"
                           yFract="0.50724587"
                           z3="6.84722"
                           zFract="0.26353098"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91223"
                           xFract="0.24623735"
                           y3="7.73881"
                           yFract="0.9965245"
                           z3="6.80824"
                           zFract="0.26203074"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80481"
                           xFract="0.74748384"
                           y3="3.66527"
                           yFract="0.47197584"
                           z3="6.84471"
                           zFract="0.26343438"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82468"
                           xFract="0.75004249"
                           y3="0.0397"
                           yFract="0.00511216"
                           z3="7.09721"
                           zFract="0.27315242"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71196"
                           xFract="0.4779881"
                           y3="2.35989"
                           yFract="0.30388241"
                           z3="9.57956"
                           zFract="0.36869135"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79883"
                           xFract="0.48917433"
                           y3="5.84774"
                           yFract="0.75301192"
                           z3="9.64098"
                           zFract="0.37105524"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18805"
                           xFract="0.02421515"
                           y3="2.26134"
                           yFract="0.29119215"
                           z3="9.56727"
                           zFract="0.36821835"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.18527"
                           xFract="0.02385717"
                           y3="5.9085"
                           yFract="0.76083597"
                           z3="9.6622"
                           zFract="0.37187195"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9141"
                           xFract="0.24647815"
                           y3="2.15696"
                           yFract="0.27775117"
                           z3="5.47871"
                           zFract="0.21086073"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.8343"
                           xFract="0.23620232"
                           y3="5.74795"
                           yFract="0.74016199"
                           z3="5.36539"
                           zFract="0.20649935"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.88946"
                           xFract="0.7583842"
                           y3="1.88543"
                           yFract="0.24278632"
                           z3="5.61931"
                           zFract="0.21627204"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.86707"
                           xFract="0.75550104"
                           y3="5.76534"
                           yFract="0.7424013"
                           z3="5.61391"
                           zFract="0.21606421"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88364"
                           xFract="0.50009529"
                           y3="3.85467"
                           yFract="0.49636483"
                           z3="5.43717"
                           zFract="0.20926197"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63208"
                           xFract="0.46770198"
                           y3="7.75174"
                           yFract="0.9981895"
                           z3="5.49527"
                           zFract="0.21149808"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70294"
                           xFract="0.99190553"
                           y3="3.74031"
                           yFract="0.48163872"
                           z3="5.49049"
                           zFract="0.21131411"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07633"
                           xFract="0.00982899"
                           y3="0.11353"
                           yFract="0.01461923"
                           z3="5.36269"
                           zFract="0.20639543"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05562"
                           xFract="0.26470164"
                           y3="2.0354"
                           yFract="0.26209792"
                           z3="8.31996"
                           zFract="0.32021276"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03649"
                           xFract="0.26223828"
                           y3="5.78885"
                           yFract="0.74542867"
                           z3="8.11975"
                           zFract="0.31250722"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69769"
                           xFract="0.73369003"
                           y3="2.06596"
                           yFract="0.26603312"
                           z3="8.54382"
                           zFract="0.32882852"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88215"
                           xFract="0.75744289"
                           y3="6.23776"
                           yFract="0.8032347"
                           z3="9.27995"
                           zFract="0.35716018"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86905"
                           xFract="0.49821654"
                           y3="4.07464"
                           yFract="0.52469031"
                           z3="8.14492"
                           zFract="0.31347594"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.88967"
                           xFract="0.50087177"
                           y3="7.6426"
                           yFract="0.98413557"
                           z3="8.55975"
                           zFract="0.32944163"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.72627"
                           xFract="0.99490973"
                           y3="3.98225"
                           yFract="0.51279327"
                           z3="8.20597"
                           zFract="0.31582559"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.11824"
                           xFract="0.01522573"
                           y3="0.24324"
                           yFract="0.03132195"
                           z3="8.20628"
                           zFract="0.31583752"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11214"
                           xFract="0.27197971"
                           y3="2.28482"
                           yFract="0.29421566"
                           z3="11.0066"
                           zFract="0.42361426"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03854"
                           xFract="0.26250225"
                           y3="6.21315"
                           yFract="0.80006567"
                           z3="10.95236"
                           zFract="0.42152671"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.88885"
                           xFract="0.50076618"
                           y3="4.21052"
                           yFract="0.54218754"
                           z3="11.01914"
                           zFract="0.4240969"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02467"
                           xFract="0.00317675"
                           y3="4.15431"
                           yFract="0.53494939"
                           z3="11.16364"
                           zFract="0.42965831"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00281"
                           xFract="0.25790131"
                           y3="4.24601"
                           yFract="0.54675758"
                           z3="11.4256"
                           zFract="0.43974044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.493">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90931"
                           xFract="0.24586134"
                           y3="3.94212"
                           yFract="0.50762574"
                           z3="6.8464"
                           zFract="0.26349942"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91343"
                           xFract="0.24639187"
                           y3="7.73652"
                           yFract="0.99622962"
                           z3="6.80563"
                           zFract="0.26193029"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.80215"
                           xFract="0.74714131"
                           y3="3.66863"
                           yFract="0.47240851"
                           z3="6.84473"
                           zFract="0.26343515"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82369"
                           xFract="0.74991501"
                           y3="0.04256"
                           yFract="0.00548044"
                           z3="7.09958"
                           zFract="0.27324363"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71105"
                           xFract="0.47787092"
                           y3="2.35571"
                           yFract="0.30334415"
                           z3="9.57776"
                           zFract="0.36862208"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79925"
                           xFract="0.48922841"
                           y3="5.84647"
                           yFract="0.75284839"
                           z3="9.63994"
                           zFract="0.37101522"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18729"
                           xFract="0.02411728"
                           y3="2.25902"
                           yFract="0.2908934"
                           z3="9.5667"
                           zFract="0.36819641"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.18873"
                           xFract="0.02430271"
                           y3="5.9085"
                           yFract="0.76083597"
                           z3="9.66619"
                           zFract="0.37202551"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91347"
                           xFract="0.24639702"
                           y3="2.15986"
                           yFract="0.2781246"
                           z3="5.48316"
                           zFract="0.211032"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82957"
                           xFract="0.23559324"
                           y3="5.73886"
                           yFract="0.73899148"
                           z3="5.3559"
                           zFract="0.20613411"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.90198"
                           xFract="0.75999639"
                           y3="1.88808"
                           yFract="0.24312756"
                           z3="5.61393"
                           zFract="0.21606498"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8700"
                           xFract="0.75587834"
                           y3="5.76929"
                           yFract="0.74290994"
                           z3="5.60696"
                           zFract="0.21579673"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88665"
                           xFract="0.50048289"
                           y3="3.85508"
                           yFract="0.49641763"
                           z3="5.42419"
                           zFract="0.2087624"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63307"
                           xFract="0.46782946"
                           y3="7.75595"
                           yFract="0.99873162"
                           z3="5.50313"
                           zFract="0.21180059"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.70147"
                           xFract="0.99171624"
                           y3="3.73309"
                           yFract="0.48070901"
                           z3="5.49405"
                           zFract="0.21145112"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.07007"
                           xFract="0.0090229"
                           y3="0.10643"
                           yFract="0.01370496"
                           z3="5.35274"
                           zFract="0.20601249"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05505"
                           xFract="0.26462824"
                           y3="2.03077"
                           yFract="0.26150171"
                           z3="8.32108"
                           zFract="0.32025586"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.03309"
                           xFract="0.26180046"
                           y3="5.79058"
                           yFract="0.74565145"
                           z3="8.1184"
                           zFract="0.31245526"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69722"
                           xFract="0.7336295"
                           y3="2.06817"
                           yFract="0.2663177"
                           z3="8.54011"
                           zFract="0.32868574"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88515"
                           xFract="0.7578292"
                           y3="6.24222"
                           yFract="0.80380901"
                           z3="9.27957"
                           zFract="0.35714555"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86976"
                           xFract="0.49830797"
                           y3="4.07705"
                           yFract="0.52500064"
                           z3="8.1479"
                           zFract="0.31359063"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.89689"
                           xFract="0.50180149"
                           y3="7.64978"
                           yFract="0.98506014"
                           z3="8.5655"
                           zFract="0.32966293"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73034"
                           xFract="0.99543383"
                           y3="3.98136"
                           yFract="0.51267867"
                           z3="8.21192"
                           zFract="0.31605459"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10927"
                           xFract="0.01407067"
                           y3="0.24527"
                           yFract="0.03158335"
                           z3="8.21206"
                           zFract="0.31605998"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11261"
                           xFract="0.27204023"
                           y3="2.27345"
                           yFract="0.29275155"
                           z3="10.99866"
                           zFract="0.42330868"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03198"
                           xFract="0.26165752"
                           y3="6.20758"
                           yFract="0.79934843"
                           z3="10.94847"
                           zFract="0.421377"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89032"
                           xFract="0.50095547"
                           y3="4.20304"
                           yFract="0.54122434"
                           z3="11.02194"
                           zFract="0.42420466"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02371"
                           xFract="0.00305313"
                           y3="4.15574"
                           yFract="0.53513353"
                           z3="11.15746"
                           zFract="0.42942046"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00185"
                           xFract="0.25777769"
                           y3="4.24957"
                           yFract="0.547216"
                           z3="11.42846"
                           zFract="0.43985052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.494">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90962"
                           xFract="0.24590126"
                           y3="3.94501"
                           yFract="0.50799789"
                           z3="6.84548"
                           zFract="0.26346401"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91458"
                           xFract="0.24653996"
                           y3="7.73431"
                           yFract="0.99594504"
                           z3="6.80308"
                           zFract="0.26183215"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79953"
                           xFract="0.74680394"
                           y3="3.67207"
                           yFract="0.47285148"
                           z3="6.84469"
                           zFract="0.26343361"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82269"
                           xFract="0.74978624"
                           y3="0.04535"
                           yFract="0.00583971"
                           z3="7.10191"
                           zFract="0.27333331"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.71023"
                           xFract="0.47776533"
                           y3="2.35148"
                           yFract="0.30279945"
                           z3="9.57612"
                           zFract="0.36855896"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.79966"
                           xFract="0.48928121"
                           y3="5.84526"
                           yFract="0.75269258"
                           z3="9.63894"
                           zFract="0.37097673"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18648"
                           xFract="0.02401298"
                           y3="2.25666"
                           yFract="0.29058951"
                           z3="9.5663"
                           zFract="0.36818101"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.19219"
                           xFract="0.02474826"
                           y3="5.90843"
                           yFract="0.76082696"
                           z3="9.67019"
                           zFract="0.37217946"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91309"
                           xFract="0.24634809"
                           y3="2.16196"
                           yFract="0.27839501"
                           z3="5.48766"
                           zFract="0.21120519"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82508"
                           xFract="0.23501507"
                           y3="5.72994"
                           yFract="0.73784285"
                           z3="5.34712"
                           zFract="0.20579619"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.91352"
                           xFract="0.7614824"
                           y3="1.8906"
                           yFract="0.24345206"
                           z3="5.60852"
                           zFract="0.21585677"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87269"
                           xFract="0.75622473"
                           y3="5.77322"
                           yFract="0.743416"
                           z3="5.60033"
                           zFract="0.21554155"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.88985"
                           xFract="0.50089495"
                           y3="3.85549"
                           yFract="0.49647042"
                           z3="5.41157"
                           zFract="0.20827669"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63464"
                           xFract="0.46803163"
                           y3="7.76013"
                           yFract="0.99926988"
                           z3="5.51086"
                           zFract="0.2120981"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6999"
                           xFract="0.99151407"
                           y3="3.72652"
                           yFract="0.47986299"
                           z3="5.49773"
                           zFract="0.21159276"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.06411"
                           xFract="0.00825543"
                           y3="0.09866"
                           yFract="0.01270442"
                           z3="5.34357"
                           zFract="0.20565956"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05433"
                           xFract="0.26453553"
                           y3="2.02632"
                           yFract="0.26092869"
                           z3="8.32113"
                           zFract="0.32025779"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02888"
                           xFract="0.26125834"
                           y3="5.79272"
                           yFract="0.74592701"
                           z3="8.11734"
                           zFract="0.31241446"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69688"
                           xFract="0.73358572"
                           y3="2.07049"
                           yFract="0.26661645"
                           z3="8.53636"
                           zFract="0.32854141"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.88912"
                           xFract="0.75834042"
                           y3="6.2466"
                           yFract="0.80437302"
                           z3="9.27914"
                           zFract="0.357129"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87087"
                           xFract="0.4984509"
                           y3="4.07916"
                           yFract="0.52527235"
                           z3="8.15079"
                           zFract="0.31370186"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.90353"
                           xFract="0.50265652"
                           y3="7.65812"
                           yFract="0.98613408"
                           z3="8.57057"
                           zFract="0.32985806"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73436"
                           xFract="0.99595148"
                           y3="3.98118"
                           yFract="0.51265549"
                           z3="8.21755"
                           zFract="0.31627127"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.10061"
                           xFract="0.01295552"
                           y3="0.24652"
                           yFract="0.03174431"
                           z3="8.21808"
                           zFract="0.31629167"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11291"
                           xFract="0.27207886"
                           y3="2.2622"
                           yFract="0.29130289"
                           z3="10.99092"
                           zFract="0.42301078"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02479"
                           xFract="0.26073167"
                           y3="6.20214"
                           yFract="0.79864792"
                           z3="10.94458"
                           zFract="0.42122728"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89201"
                           xFract="0.50117309"
                           y3="4.19512"
                           yFract="0.54020449"
                           z3="11.02476"
                           zFract="0.42431319"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0232"
                           xFract="0.00298746"
                           y3="4.15765"
                           yFract="0.53537948"
                           z3="11.15066"
                           zFract="0.42915874"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="2.00079"
                           xFract="0.2576412"
                           y3="4.2530"
                           yFract="0.54765768"
                           z3="11.43125"
                           zFract="0.43995789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.495">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.90992"
                           xFract="0.24593989"
                           y3="3.94784"
                           yFract="0.50836231"
                           z3="6.84446"
                           zFract="0.26342475"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91567"
                           xFract="0.24668032"
                           y3="7.73217"
                           yFract="0.99566947"
                           z3="6.80058"
                           zFract="0.26173593"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79697"
                           xFract="0.74647428"
                           y3="3.67558"
                           yFract="0.47330346"
                           z3="6.8446"
                           zFract="0.26343014"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8217"
                           xFract="0.74965876"
                           y3="0.04806"
                           yFract="0.00618867"
                           z3="7.10421"
                           zFract="0.27342183"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.7095"
                           xFract="0.47767133"
                           y3="2.34721"
                           yFract="0.30224961"
                           z3="9.57461"
                           zFract="0.36850084"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80005"
                           xFract="0.48933143"
                           y3="5.84408"
                           yFract="0.75254063"
                           z3="9.63798"
                           zFract="0.37093978"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18563"
                           xFract="0.02390353"
                           y3="2.25428"
                           yFract="0.29028304"
                           z3="9.56606"
                           zFract="0.36817178"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.19562"
                           xFract="0.02518994"
                           y3="5.90829"
                           yFract="0.76080893"
                           z3="9.67419"
                           zFract="0.37233341"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91298"
                           xFract="0.24633393"
                           y3="2.16325"
                           yFract="0.27856113"
                           z3="5.49218"
                           zFract="0.21137915"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.82089"
                           xFract="0.23447552"
                           y3="5.72123"
                           yFract="0.73672127"
                           z3="5.3391"
                           zFract="0.20548752"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.92401"
                           xFract="0.76283319"
                           y3="1.89299"
                           yFract="0.24375982"
                           z3="5.60314"
                           zFract="0.2156497"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87511"
                           xFract="0.75653635"
                           y3="5.7771"
                           yFract="0.74391563"
                           z3="5.59408"
                           zFract="0.21530101"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89326"
                           xFract="0.50133405"
                           y3="3.85593"
                           yFract="0.49652708"
                           z3="5.3994"
                           zFract="0.2078083"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.6368"
                           xFract="0.46830977"
                           y3="7.76426"
                           yFract="0.99980169"
                           z3="5.51842"
                           zFract="0.21238906"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69824"
                           xFract="0.99130032"
                           y3="3.72064"
                           yFract="0.47910582"
                           z3="5.50153"
                           zFract="0.21173901"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05852"
                           xFract="0.0075356"
                           y3="0.09023"
                           yFract="0.01161889"
                           z3="5.33524"
                           zFract="0.20533896"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05347"
                           xFract="0.26442479"
                           y3="2.02209"
                           yFract="0.26038399"
                           z3="8.32006"
                           zFract="0.32021661"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.02391"
                           xFract="0.26061835"
                           y3="5.7953"
                           yFract="0.74625924"
                           z3="8.11657"
                           zFract="0.31238483"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69665"
                           xFract="0.7335561"
                           y3="2.07292"
                           yFract="0.26692936"
                           z3="8.53259"
                           zFract="0.32839631"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89397"
                           xFract="0.75896495"
                           y3="6.25084"
                           yFract="0.804919"
                           z3="9.27868"
                           zFract="0.3571113"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87235"
                           xFract="0.49864148"
                           y3="4.0810"
                           yFract="0.52550928"
                           z3="8.15355"
                           zFract="0.31380809"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.90956"
                           xFract="0.503433"
                           y3="7.66754"
                           yFract="0.98734709"
                           z3="8.57501"
                           zFract="0.33002894"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.73831"
                           xFract="0.99646012"
                           y3="3.98172"
                           yFract="0.51272503"
                           z3="8.22281"
                           zFract="0.31647372"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.09231"
                           xFract="0.01188673"
                           y3="0.2470"
                           yFract="0.03180612"
                           z3="8.22431"
                           zFract="0.31653145"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11304"
                           xFract="0.2720956"
                           y3="2.25113"
                           yFract="0.28987741"
                           z3="10.98341"
                           zFract="0.42272174"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.01708"
                           xFract="0.25973885"
                           y3="6.19686"
                           yFract="0.79796801"
                           z3="10.94074"
                           zFract="0.42107949"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89388"
                           xFract="0.50141389"
                           y3="4.18685"
                           yFract="0.53913956"
                           z3="11.02755"
                           zFract="0.42442057"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02312"
                           xFract="0.00297716"
                           y3="4.16002"
                           yFract="0.53568467"
                           z3="11.1433"
                           zFract="0.42887548"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99964"
                           xFract="0.25749311"
                           y3="4.25628"
                           yFract="0.54808004"
                           z3="11.43397"
                           zFract="0.44006258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a34" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a34" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s6s10;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.496">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.9102"
                           xFract="0.24597595"
                           y3="3.95061"
                           yFract="0.508719"
                           z3="6.84334"
                           zFract="0.26338165"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.9167"
                           xFract="0.24681295"
                           y3="7.73012"
                           yFract="0.9954055"
                           z3="6.79813"
                           zFract="0.26164164"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79447"
                           xFract="0.74615236"
                           y3="3.67916"
                           yFract="0.47376445"
                           z3="6.84445"
                           zFract="0.26342437"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.82072"
                           xFract="0.74953257"
                           y3="0.0507"
                           yFract="0.00652863"
                           z3="7.10648"
                           zFract="0.27350919"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70885"
                           xFract="0.47758763"
                           y3="2.34289"
                           yFract="0.30169332"
                           z3="9.57324"
                           zFract="0.36844812"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80044"
                           xFract="0.48938165"
                           y3="5.84296"
                           yFract="0.7523964"
                           z3="9.63706"
                           zFract="0.37090437"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18473"
                           xFract="0.02378763"
                           y3="2.25186"
                           yFract="0.28997141"
                           z3="9.56597"
                           zFract="0.36816831"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.19903"
                           xFract="0.02562904"
                           y3="5.90809"
                           yFract="0.76078318"
                           z3="9.67818"
                           zFract="0.37248697"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91315"
                           xFract="0.24635582"
                           y3="2.16372"
                           yFract="0.27862165"
                           z3="5.49673"
                           zFract="0.21155427"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81707"
                           xFract="0.23398362"
                           y3="5.71274"
                           yFract="0.73562801"
                           z3="5.3319"
                           zFract="0.20521041"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.9334"
                           xFract="0.76404234"
                           y3="1.89525"
                           yFract="0.24405084"
                           z3="5.59785"
                           zFract="0.21544611"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.87723"
                           xFract="0.75680934"
                           y3="5.7809"
                           yFract="0.74440496"
                           z3="5.58822"
                           zFract="0.21507547"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.89685"
                           xFract="0.50179634"
                           y3="3.85636"
                           yFract="0.49658245"
                           z3="5.38776"
                           zFract="0.20736031"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.63951"
                           xFract="0.46865873"
                           y3="0.00251"
                           yFract="0.00032321"
                           z3="5.52582"
                           zFract="0.21267387"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.6965"
                           xFract="0.99107626"
                           y3="3.71551"
                           yFract="0.47844523"
                           z3="5.50549"
                           zFract="0.21189142"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.05333"
                           xFract="0.00686729"
                           y3="0.08117"
                           yFract="0.01045224"
                           z3="5.32775"
                           zFract="0.20505069"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05247"
                           xFract="0.26429602"
                           y3="2.01808"
                           yFract="0.25986762"
                           z3="8.31788"
                           zFract="0.3201327"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01826"
                           xFract="0.2598908"
                           y3="5.79832"
                           yFract="0.74664812"
                           z3="8.11608"
                           zFract="0.31236597"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69653"
                           xFract="0.73354065"
                           y3="2.07547"
                           yFract="0.26725772"
                           z3="8.52878"
                           zFract="0.32824967"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.89959"
                           xFract="0.75968863"
                           y3="6.25494"
                           yFract="0.80544696"
                           z3="9.27821"
                           zFract="0.35709321"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87419"
                           xFract="0.49887842"
                           y3="4.08259"
                           yFract="0.52571403"
                           z3="8.15616"
                           zFract="0.31390854"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.91493"
                           xFract="0.50412449"
                           y3="7.67797"
                           yFract="0.98869015"
                           z3="8.57885"
                           zFract="0.33017673"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74218"
                           xFract="0.99695846"
                           y3="3.98296"
                           yFract="0.5128847"
                           z3="8.22767"
                           zFract="0.31666077"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.08441"
                           xFract="0.01086945"
                           y3="0.24673"
                           yFract="0.03177136"
                           z3="8.23067"
                           zFract="0.31677623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11297"
                           xFract="0.27208658"
                           y3="2.24027"
                           yFract="0.28847897"
                           z3="10.97617"
                           zFract="0.4224431"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00893"
                           xFract="0.25868938"
                           y3="6.19175"
                           yFract="0.79731"
                           z3="10.93695"
                           zFract="0.42093362"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89591"
                           xFract="0.50167529"
                           y3="4.1783"
                           yFract="0.53803858"
                           z3="11.03029"
                           zFract="0.42452603"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02347"
                           xFract="0.00302223"
                           y3="4.16283"
                           yFract="0.53604651"
                           z3="11.13543"
                           zFract="0.42857258"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99841"
                           xFract="0.25733472"
                           y3="4.25941"
                           yFract="0.54848309"
                           z3="11.4366"
                           zFract="0.4401638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.497">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91046"
                           xFract="0.24600943"
                           y3="3.95331"
                           yFract="0.50906668"
                           z3="6.84213"
                           zFract="0.26333508"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91765"
                           xFract="0.24693528"
                           y3="7.72816"
                           yFract="0.99515311"
                           z3="6.79574"
                           zFract="0.26154965"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.79204"
                           xFract="0.74583945"
                           y3="3.6828"
                           yFract="0.47423318"
                           z3="6.84423"
                           zFract="0.2634159"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81975"
                           xFract="0.74940766"
                           y3="0.05327"
                           yFract="0.00685956"
                           z3="7.1087"
                           zFract="0.27359464"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.7083"
                           xFract="0.4775168"
                           y3="2.33852"
                           yFract="0.3011306"
                           z3="9.57201"
                           zFract="0.36840078"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80083"
                           xFract="0.48943187"
                           y3="5.84187"
                           yFract="0.75225605"
                           z3="9.63617"
                           zFract="0.37087012"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18378"
                           xFract="0.0236653"
                           y3="2.24941"
                           yFract="0.28965593"
                           z3="9.56603"
                           zFract="0.36817062"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.2024"
                           xFract="0.02606299"
                           y3="5.90783"
                           yFract="0.7607497"
                           z3="9.68215"
                           zFract="0.37263977"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91362"
                           xFract="0.24641634"
                           y3="2.16336"
                           yFract="0.27857529"
                           z3="5.50129"
                           zFract="0.21172977"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81364"
                           xFract="0.23354194"
                           y3="5.70453"
                           yFract="0.73457081"
                           z3="5.32558"
                           zFract="0.20496717"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94166"
                           xFract="0.76510598"
                           y3="1.89739"
                           yFract="0.24432641"
                           z3="5.59268"
                           zFract="0.21524713"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.8790"
                           xFract="0.75703727"
                           y3="5.7846"
                           yFract="0.7448814"
                           z3="5.58277"
                           zFract="0.21486572"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90061"
                           xFract="0.50228051"
                           y3="3.85677"
                           yFract="0.49663525"
                           z3="5.3767"
                           zFract="0.20693464"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64277"
                           xFract="0.46907852"
                           y3="0.00646"
                           yFract="0.00083185"
                           z3="5.53304"
                           zFract="0.21295174"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69469"
                           xFract="0.99084318"
                           y3="3.71116"
                           yFract="0.47788509"
                           z3="5.5096"
                           zFract="0.2120496"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04858"
                           xFract="0.00625563"
                           y3="0.07152"
                           yFract="0.00920961"
                           z3="5.32113"
                           zFract="0.2047959"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05134"
                           xFract="0.26415051"
                           y3="2.0143"
                           yFract="0.25938088"
                           z3="8.31458"
                           zFract="0.3200057"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.01199"
                           xFract="0.25908342"
                           y3="5.80178"
                           yFract="0.74709367"
                           z3="8.11586"
                           zFract="0.3123575"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69653"
                           xFract="0.73354065"
                           y3="2.07818"
                           yFract="0.26760669"
                           z3="8.52493"
                           zFract="0.3281015"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.90584"
                           xFract="0.76049345"
                           y3="6.25886"
                           yFract="0.80595174"
                           z3="9.27775"
                           zFract="0.3570755"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87634"
                           xFract="0.49915527"
                           y3="4.08397"
                           yFract="0.52589173"
                           z3="8.15862"
                           zFract="0.31400322"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.91962"
                           xFract="0.50472842"
                           y3="7.68931"
                           yFract="0.9901504"
                           z3="8.58215"
                           zFract="0.33030374"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74595"
                           xFract="0.99744392"
                           y3="3.98488"
                           yFract="0.51313194"
                           z3="8.2321"
                           zFract="0.31683126"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.07695"
                           xFract="0.00990883"
                           y3="0.24571"
                           yFract="0.03164001"
                           z3="8.23717"
                           zFract="0.31702639"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11271"
                           xFract="0.2720531"
                           y3="2.22964"
                           yFract="0.28711015"
                           z3="10.96922"
                           zFract="0.42217561"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00047"
                           xFract="0.25759999"
                           y3="6.18685"
                           yFract="0.79667903"
                           z3="10.93326"
                           zFract="0.42079161"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.89806"
                           xFract="0.50195215"
                           y3="4.16954"
                           yFract="0.53691056"
                           z3="11.03294"
                           zFract="0.42462802"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02424"
                           xFract="0.00312138"
                           y3="4.16603"
                           yFract="0.53645857"
                           z3="11.12714"
                           zFract="0.42825352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99711"
                           xFract="0.25716732"
                           y3="4.26236"
                           yFract="0.54886296"
                           z3="11.43914"
                           zFract="0.44026156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.498">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91069"
                           xFract="0.24603904"
                           y3="3.95593"
                           yFract="0.50940405"
                           z3="6.84083"
                           zFract="0.26328504"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91853"
                           xFract="0.2470486"
                           y3="7.72629"
                           yFract="0.99491231"
                           z3="6.79341"
                           zFract="0.26145998"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.78968"
                           xFract="0.74553555"
                           y3="3.68651"
                           yFract="0.47471091"
                           z3="6.84395"
                           zFract="0.26340512"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81879"
                           xFract="0.74928404"
                           y3="0.05576"
                           yFract="0.0071802"
                           z3="7.11089"
                           zFract="0.27367892"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70783"
                           xFract="0.47745628"
                           y3="2.33411"
                           yFract="0.30056272"
                           z3="9.57092"
                           zFract="0.36835882"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80122"
                           xFract="0.48948209"
                           y3="5.84084"
                           yFract="0.75212341"
                           z3="9.63533"
                           zFract="0.37083779"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18279"
                           xFract="0.02353782"
                           y3="2.24694"
                           yFract="0.28933787"
                           z3="9.56623"
                           zFract="0.36817832"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.20572"
                           xFract="0.02649051"
                           y3="5.90751"
                           yFract="0.76070849"
                           z3="9.68611"
                           zFract="0.37279218"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91436"
                           xFract="0.24651163"
                           y3="2.16218"
                           yFract="0.27842334"
                           z3="5.50584"
                           zFract="0.21190489"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.81069"
                           xFract="0.23316207"
                           y3="5.6966"
                           yFract="0.73354967"
                           z3="5.32016"
                           zFract="0.20475857"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.94877"
                           xFract="0.76602153"
                           y3="1.8994"
                           yFract="0.24458523"
                           z3="5.58769"
                           zFract="0.21505508"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88041"
                           xFract="0.75721883"
                           y3="5.78818"
                           yFract="0.7453424"
                           z3="5.57778"
                           zFract="0.21467367"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90454"
                           xFract="0.50278658"
                           y3="3.85714"
                           yFract="0.49668289"
                           z3="5.36628"
                           zFract="0.2065336"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.64655"
                           xFract="0.46956527"
                           y3="0.0103"
                           yFract="0.00132633"
                           z3="5.54005"
                           zFract="0.21322154"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69285"
                           xFract="0.99060625"
                           y3="3.70761"
                           yFract="0.47742795"
                           z3="5.51385"
                           zFract="0.21221317"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.04429"
                           xFract="0.00570321"
                           y3="0.06131"
                           yFract="0.00789487"
                           z3="5.31543"
                           zFract="0.20457652"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.05008"
                           xFract="0.26398826"
                           y3="2.01078"
                           yFract="0.25892761"
                           z3="8.31017"
                           zFract="0.31983597"/>
                     <atom elementType="O"
                           id="a38"
                           x3="2.00518"
                           xFract="0.2582065"
                           y3="5.80567"
                           yFract="0.74759458"
                           z3="8.11591"
                           zFract="0.31235943"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69664"
                           xFract="0.73355482"
                           y3="2.08104"
                           yFract="0.26797497"
                           z3="8.52103"
                           zFract="0.3279514"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.91259"
                           xFract="0.76136264"
                           y3="6.26259"
                           yFract="0.80643205"
                           z3="9.27732"
                           zFract="0.35705895"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87879"
                           xFract="0.49947076"
                           y3="4.08516"
                           yFract="0.52604497"
                           z3="8.16091"
                           zFract="0.31409135"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.92361"
                           xFract="0.50524222"
                           y3="7.70146"
                           yFract="0.99171496"
                           z3="8.58497"
                           zFract="0.33041228"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.74961"
                           xFract="0.99791522"
                           y3="3.98746"
                           yFract="0.51346416"
                           z3="8.23608"
                           zFract="0.31698444"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06997"
                           xFract="0.00901002"
                           y3="0.24397"
                           yFract="0.03141595"
                           z3="8.24377"
                           zFract="0.31728041"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11224"
                           xFract="0.27199258"
                           y3="2.21925"
                           yFract="0.28577223"
                           z3="10.96261"
                           zFract="0.42192121"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99183"
                           xFract="0.25648742"
                           y3="6.18216"
                           yFract="0.7960751"
                           z3="10.92971"
                           zFract="0.42065498"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.9003"
                           xFract="0.50224059"
                           y3="4.16065"
                           yFract="0.53576579"
                           z3="11.03546"
                           zFract="0.42472501"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02544"
                           xFract="0.0032759"
                           y3="4.16959"
                           yFract="0.536917"
                           z3="11.11845"
                           zFract="0.42791907"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.99573"
                           xFract="0.25698962"
                           y3="4.26513"
                           yFract="0.54921966"
                           z3="11.4416"
                           zFract="0.44035624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.499">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91089"
                           xFract="0.2460648"
                           y3="3.95848"
                           yFract="0.50973242"
                           z3="6.83944"
                           zFract="0.26323155"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91932"
                           xFract="0.24715033"
                           y3="7.72452"
                           yFract="0.99468439"
                           z3="6.79114"
                           zFract="0.26137261"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7874"
                           xFract="0.74524196"
                           y3="3.69027"
                           yFract="0.47519509"
                           z3="6.8436"
                           zFract="0.26339165"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.81784"
                           xFract="0.74916171"
                           y3="0.05819"
                           yFract="0.00749311"
                           z3="7.11303"
                           zFract="0.27376129"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70744"
                           xFract="0.47740606"
                           y3="2.32964"
                           yFract="0.29998712"
                           z3="9.56995"
                           zFract="0.36832149"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80162"
                           xFract="0.4895336"
                           y3="5.83986"
                           yFract="0.75199722"
                           z3="9.63451"
                           zFract="0.37080623"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18176"
                           xFract="0.02340519"
                           y3="2.24443"
                           yFract="0.28901465"
                           z3="9.56658"
                           zFract="0.36819179"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.20899"
                           xFract="0.02691159"
                           y3="5.90713"
                           yFract="0.76065956"
                           z3="9.69004"
                           zFract="0.37294343"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91539"
                           xFract="0.24664426"
                           y3="2.16018"
                           yFract="0.2781658"
                           z3="5.51039"
                           zFract="0.21208001"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80824"
                           xFract="0.23284658"
                           y3="5.68899"
                           yFract="0.73256973"
                           z3="5.31569"
                           zFract="0.20458653"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.95467"
                           xFract="0.76678127"
                           y3="1.90128"
                           yFract="0.24482732"
                           z3="5.58291"
                           zFract="0.21487111"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88144"
                           xFract="0.75735146"
                           y3="5.79162"
                           yFract="0.74578537"
                           z3="5.57324"
                           zFract="0.21449893"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.90862"
                           xFract="0.50331196"
                           y3="3.85747"
                           yFract="0.49672539"
                           z3="5.35652"
                           zFract="0.20615797"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65081"
                           xFract="0.47011383"
                           y3="0.01401"
                           yFract="0.00180406"
                           z3="5.54684"
                           zFract="0.21348287"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.69097"
                           xFract="0.99036416"
                           y3="3.70489"
                           yFract="0.4770777"
                           z3="5.51826"
                           zFract="0.2123829"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0405"
                           xFract="0.00521517"
                           y3="0.05061"
                           yFract="0.00651704"
                           z3="5.31065"
                           zFract="0.20439256"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.0487"
                           xFract="0.26381055"
                           y3="2.00751"
                           yFract="0.25850653"
                           z3="8.30469"
                           zFract="0.31962506"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99791"
                           xFract="0.25727034"
                           y3="5.80997"
                           yFract="0.74814829"
                           z3="8.11623"
                           zFract="0.31237174"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69686"
                           xFract="0.73358315"
                           y3="2.08406"
                           yFract="0.26836385"
                           z3="8.51707"
                           zFract="0.32779899"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.9197"
                           xFract="0.76227819"
                           y3="6.2661"
                           yFract="0.80688403"
                           z3="9.27691"
                           zFract="0.35704318"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88149"
                           xFract="0.49981843"
                           y3="4.08619"
                           yFract="0.5261776"
                           z3="8.16304"
                           zFract="0.31417333"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.92687"
                           xFract="0.50566201"
                           y3="7.71431"
                           yFract="0.99336965"
                           z3="8.58739"
                           zFract="0.33050542"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.75315"
                           xFract="0.99837106"
                           y3="3.99067"
                           yFract="0.51387751"
                           z3="8.23959"
                           zFract="0.31711953"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.06348"
                           xFract="0.0081743"
                           y3="0.24154"
                           yFract="0.03110304"
                           z3="8.25046"
                           zFract="0.31753789"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11155"
                           xFract="0.27190373"
                           y3="2.2091"
                           yFract="0.28446522"
                           z3="10.95633"
                           zFract="0.42167951"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98312"
                           xFract="0.25536583"
                           y3="6.1777"
                           yFract="0.79550079"
                           z3="10.92632"
                           zFract="0.4205245"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90259"
                           xFract="0.50253548"
                           y3="4.1517"
                           yFract="0.5346133"
                           z3="11.03784"
                           zFract="0.42481661"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02705"
                           xFract="0.00348322"
                           y3="4.17348"
                           yFract="0.53741791"
                           z3="11.10944"
                           zFract="0.4275723"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9943"
                           xFract="0.25680548"
                           y3="4.26771"
                           yFract="0.54955188"
                           z3="11.44398"
                           zFract="0.44044784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.500">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="1.37292"
                           zFract="0.05283998"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="4.1185"
                           zFract="0.15850993"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="1.91106"
                           xFract="0.24608669"
                           y3="3.96096"
                           yFract="0.51005177"
                           z3="6.83796"
                           zFract="0.26317459"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.92003"
                           xFract="0.24724175"
                           y3="7.72284"
                           yFract="0.99446805"
                           z3="6.78892"
                           zFract="0.26128717"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="5.7852"
                           xFract="0.74495866"
                           y3="3.69409"
                           yFract="0.47568699"
                           z3="6.84317"
                           zFract="0.2633751"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="5.8169"
                           xFract="0.74904067"
                           y3="0.06054"
                           yFract="0.00779572"
                           z3="7.11514"
                           zFract="0.27384249"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="3.70714"
                           xFract="0.47736743"
                           y3="2.32511"
                           yFract="0.2994038"
                           z3="9.5691"
                           zFract="0.36828878"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="3.80204"
                           xFract="0.48958768"
                           y3="5.83893"
                           yFract="0.75187746"
                           z3="9.63374"
                           zFract="0.3707766"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="0.18069"
                           xFract="0.0232674"
                           y3="2.2419"
                           yFract="0.28868887"
                           z3="9.56706"
                           zFract="0.36821026"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="0.21221"
                           xFract="0.02732623"
                           y3="5.90671"
                           yFract="0.76060548"
                           z3="9.69393"
                           zFract="0.37309315"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a19"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a21"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a22"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a23"
                           x3="3.8264"
                           xFract="0.49272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a24"
                           x3="1.88495"
                           xFract="0.24272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a25"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="3.84392"
                           yFract="0.49498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a26"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="1.90247"
                           yFract="0.24498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a27"
                           x3="7.7093"
                           xFract="0.99272451"
                           y3="7.72682"
                           yFract="0.99498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a28"
                           x3="5.76785"
                           xFract="0.74272451"
                           y3="5.78537"
                           yFract="0.74498056"
                           z3="2.74584"
                           zFract="0.10567996"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91668"
                           xFract="0.24681037"
                           y3="2.15737"
                           yFract="0.27780396"
                           z3="5.51493"
                           zFract="0.21225474"/>
                     <atom elementType="O"
                           id="a30"
                           x3="1.80635"
                           xFract="0.23260321"
                           y3="5.6817"
                           yFract="0.731631"
                           z3="5.31217"
                           zFract="0.20445106"/>
                     <atom elementType="O"
                           id="a31"
                           x3="5.95938"
                           xFract="0.76738778"
                           y3="1.90304"
                           yFract="0.24505395"
                           z3="5.57837"
                           zFract="0.21469637"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.88206"
                           xFract="0.7574313"
                           y3="5.79489"
                           yFract="0.74620644"
                           z3="5.56918"
                           zFract="0.21434268"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.91287"
                           xFract="0.50385923"
                           y3="3.85776"
                           yFract="0.49676273"
                           z3="5.34745"
                           zFract="0.20580889"/>
                     <atom elementType="O"
                           id="a34"
                           x3="3.65555"
                           xFract="0.4707242"
                           y3="0.01758"
                           yFract="0.00226377"
                           z3="5.55342"
                           zFract="0.21373612"/>
                     <atom elementType="O"
                           id="a35"
                           x3="7.68907"
                           xFract="0.9901195"
                           y3="3.70299"
                           yFract="0.47683304"
                           z3="5.52283"
                           zFract="0.21255879"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.03721"
                           xFract="0.00479152"
                           y3="0.03946"
                           yFract="0.00508125"
                           z3="5.3068"
                           zFract="0.20424438"/>
                     <atom elementType="O"
                           id="a37"
                           x3="2.04721"
                           xFract="0.26361869"
                           y3="2.00454"
                           yFract="0.25812408"
                           z3="8.29819"
                           zFract="0.31937489"/>
                     <atom elementType="O"
                           id="a38"
                           x3="1.99025"
                           xFract="0.25628396"
                           y3="5.8147"
                           yFract="0.74875737"
                           z3="8.11682"
                           zFract="0.31239445"/>
                     <atom elementType="O"
                           id="a39"
                           x3="5.69718"
                           xFract="0.73362435"
                           y3="2.08723"
                           yFract="0.26877205"
                           z3="8.51306"
                           zFract="0.32764465"/>
                     <atom elementType="O"
                           id="a40"
                           x3="5.92704"
                           xFract="0.76322336"
                           y3="6.26941"
                           yFract="0.80731026"
                           z3="9.27656"
                           zFract="0.3570297"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88441"
                           xFract="0.50019444"
                           y3="4.08712"
                           yFract="0.52629736"
                           z3="8.16499"
                           zFract="0.31424838"/>
                     <atom elementType="O"
                           id="a42"
                           x3="3.92943"
                           xFract="0.50599166"
                           y3="7.72776"
                           yFract="0.9951016"
                           z3="8.58946"
                           zFract="0.33058508"/>
                     <atom elementType="O"
                           id="a43"
                           x3="7.75659"
                           xFract="0.99881403"
                           y3="3.99449"
                           yFract="0.51436941"
                           z3="8.24263"
                           zFract="0.31723654"/>
                     <atom elementType="O"
                           id="a44"
                           x3="0.05752"
                           xFract="0.00740684"
                           y3="0.23846"
                           yFract="0.03070643"
                           z3="8.25718"
                           zFract="0.31779653"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.11064"
                           xFract="0.27178655"
                           y3="2.19921"
                           yFract="0.28319169"
                           z3="10.95041"
                           zFract="0.42145166"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.97447"
                           xFract="0.25425198"
                           y3="6.1735"
                           yFract="0.79495995"
                           z3="10.92315"
                           zFract="0.4204025"/>
                     <atom elementType="O"
                           id="a47"
                           x3="3.90491"
                           xFract="0.50283422"
                           y3="4.14275"
                           yFract="0.53346082"
                           z3="11.04006"
                           zFract="0.42490205"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.02907"
                           xFract="0.00374334"
                           y3="4.17765"
                           yFract="0.53795488"
                           z3="11.10017"
                           zFract="0.42721552"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="1.9928"
                           xFract="0.25661233"
                           y3="4.27009"
                           yFract="0.54985835"
                           z3="11.44626"
                           zFract="0.44053559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a17" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a28" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a25" order="S"/>
                     <bond atomRefs2="a3 a19" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a31" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a22" order="S"/>
                     <bond atomRefs2="a5 a21" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a33" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a35" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a41" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a30" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a32" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a33" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a35" order="S"/>
                     <bond atomRefs2="a11 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a37" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a49" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a37" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a38" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a46 a49" order="S"/>
                     <bond atomRefs2="a47 a49" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO32">
                     <atomArray count="16 1 32" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2817.382800000005</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="49">-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.004 0.000 -0.000 0.003 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.005 0.004 0.003 0.003 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="49">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 0.000 -0.006 0.004 0.001 0.007 0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.002 0.000 -0.006 0.000 -0.004 0.008 -0.000 0.004 -0.001 0.001 -0.005 0.003 -0.006 0.114 0.083 0.081 0.104 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="49">0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 0.010 -0.000 -0.001 -0.010 -0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.494</array>
                     <array dataType="xsd:double" dictRef="v:coefff" size="49">0.000 -0.000 0.000 -0.000 0.001 0.000 0.002 0.000 -0.005 0.027 -0.000 0.962 -0.032 0.001 -0.936 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="49">0.000 -0.000 0.000 0.000 0.001 0.000 0.002 0.000 -0.006 0.027 -0.001 0.961 -0.028 0.001 -0.937 0.003 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.002 0.000 -0.006 0.000 -0.004 0.009 -0.001 0.004 -0.001 0.001 -0.005 0.004 -0.006 0.119 0.087 0.084 0.107 0.488</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.011</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.374</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.489</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoefff">0.023</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.897</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-378.44829550</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-378.44829530</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-378.44829540</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.3858039E-03</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-0.4406</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.9826</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="3.84392"
                        yFract="0.49498056"
                        z3="1.37292"
                        zFract="0.05283998"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="7.72682"
                        yFract="0.99498056"
                        z3="1.37292"
                        zFract="0.05283998"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="3.84392"
                        yFract="0.49498056"
                        z3="1.37292"
                        zFract="0.05283998"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="7.72682"
                        yFract="0.99498056"
                        z3="1.37292"
                        zFract="0.05283998"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="3.8264"
                        xFract="0.49272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="4.1185"
                        zFract="0.15850993"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="3.8264"
                        xFract="0.49272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="4.1185"
                        zFract="0.15850993"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="7.7093"
                        xFract="0.99272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="4.1185"
                        zFract="0.15850993"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="7.7093"
                        xFract="0.99272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="4.1185"
                        zFract="0.15850993"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="1.91106"
                        xFract="0.24608669"
                        y3="3.96096"
                        yFract="0.51005177"
                        z3="6.83796"
                        zFract="0.26317459"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="1.92003"
                        xFract="0.24724175"
                        y3="7.72284"
                        yFract="0.99446805"
                        z3="6.78892"
                        zFract="0.26128717"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="5.7852"
                        xFract="0.74495866"
                        y3="3.69409"
                        yFract="0.47568699"
                        z3="6.84317"
                        zFract="0.2633751"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="5.8169"
                        xFract="0.74904067"
                        y3="0.06054"
                        yFract="0.00779572"
                        z3="7.11514"
                        zFract="0.27384249"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="3.70714"
                        xFract="0.47736743"
                        y3="2.32511"
                        yFract="0.2994038"
                        z3="9.5691"
                        zFract="0.36828878"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="3.80204"
                        xFract="0.48958768"
                        y3="5.83893"
                        yFract="0.75187746"
                        z3="9.63374"
                        zFract="0.3707766"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="0.18069"
                        xFract="0.0232674"
                        y3="2.2419"
                        yFract="0.28868887"
                        z3="9.56706"
                        zFract="0.36821026"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="0.21221"
                        xFract="0.02732623"
                        y3="5.90671"
                        yFract="0.76060548"
                        z3="9.69393"
                        zFract="0.37309315"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a21"
                        x3="3.8264"
                        xFract="0.49272451"
                        y3="3.84392"
                        yFract="0.49498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.8264"
                        xFract="0.49272451"
                        y3="7.72682"
                        yFract="0.99498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a24"
                        x3="1.88495"
                        xFract="0.24272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a25"
                        x3="7.7093"
                        xFract="0.99272451"
                        y3="3.84392"
                        yFract="0.49498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="1.90247"
                        yFract="0.24498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a27"
                        x3="7.7093"
                        xFract="0.99272451"
                        y3="7.72682"
                        yFract="0.99498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a28"
                        x3="5.76785"
                        xFract="0.74272451"
                        y3="5.78537"
                        yFract="0.74498056"
                        z3="2.74584"
                        zFract="0.10567996"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.91668"
                        xFract="0.24681037"
                        y3="2.15737"
                        yFract="0.27780396"
                        z3="5.51493"
                        zFract="0.21225474"/>
                  <atom elementType="O"
                        id="a30"
                        x3="1.80635"
                        xFract="0.23260321"
                        y3="5.6817"
                        yFract="0.731631"
                        z3="5.31217"
                        zFract="0.20445106"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.95938"
                        xFract="0.76738778"
                        y3="1.90304"
                        yFract="0.24505395"
                        z3="5.57837"
                        zFract="0.21469637"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.88206"
                        xFract="0.7574313"
                        y3="5.79489"
                        yFract="0.74620644"
                        z3="5.56918"
                        zFract="0.21434268"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.91287"
                        xFract="0.50385923"
                        y3="3.85776"
                        yFract="0.49676273"
                        z3="5.34745"
                        zFract="0.20580889"/>
                  <atom elementType="O"
                        id="a34"
                        x3="3.65555"
                        xFract="0.4707242"
                        y3="0.01758"
                        yFract="0.00226377"
                        z3="5.55342"
                        zFract="0.21373612"/>
                  <atom elementType="O"
                        id="a35"
                        x3="7.68907"
                        xFract="0.9901195"
                        y3="3.70299"
                        yFract="0.47683304"
                        z3="5.52283"
                        zFract="0.21255879"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.03721"
                        xFract="0.00479152"
                        y3="0.03946"
                        yFract="0.00508125"
                        z3="5.3068"
                        zFract="0.20424438"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.04721"
                        xFract="0.26361869"
                        y3="2.00454"
                        yFract="0.25812408"
                        z3="8.29819"
                        zFract="0.31937489"/>
                  <atom elementType="O"
                        id="a38"
                        x3="1.99025"
                        xFract="0.25628396"
                        y3="5.8147"
                        yFract="0.74875737"
                        z3="8.11682"
                        zFract="0.31239445"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.69718"
                        xFract="0.73362435"
                        y3="2.08723"
                        yFract="0.26877205"
                        z3="8.51306"
                        zFract="0.32764465"/>
                  <atom elementType="O"
                        id="a40"
                        x3="5.92704"
                        xFract="0.76322336"
                        y3="6.26941"
                        yFract="0.80731026"
                        z3="9.27656"
                        zFract="0.3570297"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.88441"
                        xFract="0.50019444"
                        y3="4.08712"
                        yFract="0.52629736"
                        z3="8.16499"
                        zFract="0.31424838"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.92943"
                        xFract="0.50599166"
                        y3="7.72776"
                        yFract="0.9951016"
                        z3="8.58946"
                        zFract="0.33058508"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.75659"
                        xFract="0.99881403"
                        y3="3.99449"
                        yFract="0.51436941"
                        z3="8.24263"
                        zFract="0.31723654"/>
                  <atom elementType="O"
                        id="a44"
                        x3="0.05752"
                        xFract="0.00740684"
                        y3="0.23846"
                        yFract="0.03070643"
                        z3="8.25718"
                        zFract="0.31779653"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.11064"
                        xFract="0.27178655"
                        y3="2.19921"
                        yFract="0.28319169"
                        z3="10.95041"
                        zFract="0.42145166"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.97447"
                        xFract="0.25425198"
                        y3="6.1735"
                        yFract="0.79495995"
                        z3="10.92315"
                        zFract="0.4204025"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.90491"
                        xFract="0.50283422"
                        y3="4.14275"
                        yFract="0.53346082"
                        z3="11.04006"
                        zFract="0.42490205"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.02907"
                        xFract="0.00374334"
                        y3="4.17765"
                        yFract="0.53795488"
                        z3="11.10017"
                        zFract="0.42721552"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.9928"
                        xFract="0.25661233"
                        y3="4.27009"
                        yFract="0.54985835"
                        z3="11.44626"
                        zFract="0.44053559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
               </bondArray>
               <formula concise="Ce16CuO32">
                  <atomArray count="16 1 32" elementType="Ce Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2817.382800000005</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.Cu.32O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;49;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:49CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1OO1OO4OO3O3O3O3OO4OO3O4O3O4OO3O0O3O4O3O1O4OO1O1O3O3O3O3Cu/rB:s1;s1;s2s3;s1s3;s1s2s3s4s5;s3s5;s3s4s6s7;s5s6;s6s9;s5s6s7s8s9;s7s11;s9s11s12;s9s10s13;s9s13;s9s10s14s15;s1;s1s2;s3;s3s4;s1s3s5s6;s1s5;s2s4s6;s1s2s6;s3s7s8;s3s5s7;s4s8;s3s4s6s8;s5s9;s6s9s10;s5s7s11s12;s6s8s11;s5s6s9s11;s5s12;s7s8s11;;s9s13s15;s9s10s14s16;s11s12s13;s14;s9s11s13s14;s10s14;s11;s15;s13s15;s14s16;s13s14;s15s16;s13s14s15s16s45s46s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
